From 1eb6ae8c97d3c35644427249c6c240143b03bdb5 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Mon, 18 Jun 2018 16:30:26 -0400 Subject: [PATCH 01/68] adjust Zador J. name so that it can be parsed and rewritten easily --- .../R_Addition_MultipleBond/training/reactions.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index fa93fcac0d..963a833ad4 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -3642,7 +3642,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.977e+09, 's^-1'), n=1.37, Ea=(41.408, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + authors = ["'Zador, J.'", "'Miller, J. A.'"], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', journal = "'Proceedings of the Combustion Institute'", volume = "'35 (1)'", @@ -3663,7 +3663,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.022e+12, 's^-1'), n=0.577, Ea=(41.055, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + authors = ["'Zador, J.'", "'Miller, J. A.'"], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', journal = "'Proceedings of the Combustion Institute'", volume = "'35 (1)'", @@ -3689,7 +3689,7 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + authors = ["'Zador, J.'", "'Miller, J. A.'"], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', journal = "'Proceedings of the Combustion Institute'", volume = "'35 (1)'", @@ -3715,7 +3715,7 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + authors = ["'Zador, J.'", "'Miller, J. A.'"], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', journal = "'Proceedings of the Combustion Institute'", volume = "'35 (1)'", @@ -3741,7 +3741,7 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + authors = ["'Zador, J.'", "'Miller, J. A.'"], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', journal = "'Proceedings of the Combustion Institute'", volume = "'35 (1)'", @@ -3767,7 +3767,7 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + authors = ["'Zador, J.'", "'Miller, J. A.'"], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', journal = "'Proceedings of the Combustion Institute'", volume = "'35 (1)'", From 9db02d3d5fb641c374d8308fa755209876512891 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 19 Jun 2018 11:47:34 -0400 Subject: [PATCH 02/68] fix R_Recombination entry --- input/kinetics/families/R_Recombination/rules.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/R_Recombination/rules.py b/input/kinetics/families/R_Recombination/rules.py index f5ef4240fc..3d77723456 100644 --- a/input/kinetics/families/R_Recombination/rules.py +++ b/input/kinetics/families/R_Recombination/rules.py @@ -2421,11 +2421,11 @@ longDesc = u""" J. Hahn, K. Luther and J. Troe -Experimental and theoretical study of the temperature and pressure dependences of the recombination reactions O + NO2(+M) => NO3(+M) and NO2 + NO3(+M) => N2O5(+M) +Experimental and theoretical study of the temperature and pressure dependences of the recombination reactions O + NO2 (+M) = > NO3 (+M) and NO2 + NO3 (+M) = > N2O5 (+M) Phys. Chem. Chem. Phys., 2000, 2, 5098-5104 DOI: 10.1039/B005756H -NO2 + O <=> NO3 +NO2 + O < = > NO3 Also appears in the Nitrogen_Glarborg_Zhang_et_al library (index 712) and in the Nitrogen_Glarborg_Gimenez_et_al library (index 936) From ecd8cfdcbb3a38ad8078c5d9994a24d441ef715d Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 19 Jun 2018 16:27:47 -0400 Subject: [PATCH 03/68] remove bad characters from R_Recombination --- input/kinetics/families/R_Recombination/rules.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/families/R_Recombination/rules.py b/input/kinetics/families/R_Recombination/rules.py index 3d77723456..fa944b346c 100644 --- a/input/kinetics/families/R_Recombination/rules.py +++ b/input/kinetics/families/R_Recombination/rules.py @@ -2421,7 +2421,7 @@ longDesc = u""" J. Hahn, K. Luther and J. Troe -Experimental and theoretical study of the temperature and pressure dependences of the recombination reactions O + NO2 (+M) = > NO3 (+M) and NO2 + NO3 (+M) = > N2O5 (+M) +Experimental and theoretical study of the temperature and pressure dependences of the recombination reactions O + NO2 (+M) = NO2 (+M) and NO2 + NO3 (+M) = N2O5 (+M) Phys. Chem. Chem. Phys., 2000, 2, 5098-5104 DOI: 10.1039/B005756H From b2538bdbeaf2dc3cf662113f332be4fdb4218be3 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 19 Jun 2018 17:43:58 -0400 Subject: [PATCH 04/68] fix R_Recombination title --- input/kinetics/families/R_Recombination/training/reactions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 3eb0e71403..4774f9b2fe 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -165,7 +165,7 @@ ), reference = Article( authors = ["'Hahn, J.'", "'Luther, K.'", "'Troe, J.'"], - title = 'Experimental and Theoretical Study of the Temperature and Pressure Dependences of the Recombination Reactions O+NO2(+M)\xe2\x86\x92\xc2\x92NO3(+M) and NO2+NO3(+M)\xe2\x86\x92\xc2\x92N-2O5(+M)', + title = 'Experimental and Theoretical Study of the Temperature and Pressure Dependences of the Recombination Reactions O+NO2(+M) = NO3(+M) and NO2+NO3(+M)=N2O5(+M)', journal = "'Phys. Chem. Chem. Phys.'", pages = """'5098-5104'""", year = "'2000'", From 9078e2858f054c9ad2ef0bacd9b3a295d1f515b1 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:34:57 -0400 Subject: [PATCH 05/68] 1+2_Cycloaddition rules to training reactions --- .../families/1+2_Cycloaddition/groups.py | 28 +- .../families/1+2_Cycloaddition/rules.py | 264 ---------------- .../1+2_Cycloaddition/training/dictionary.txt | 283 ++++++++++++++++++ .../1+2_Cycloaddition/training/reactions.py | 257 ++++++++++++++++ 4 files changed, 554 insertions(+), 278 deletions(-) diff --git a/input/kinetics/families/1+2_Cycloaddition/groups.py b/input/kinetics/families/1+2_Cycloaddition/groups.py index 43dd6c08c9..415ac98a0a 100644 --- a/input/kinetics/families/1+2_Cycloaddition/groups.py +++ b/input/kinetics/families/1+2_Cycloaddition/groups.py @@ -10,8 +10,8 @@ template(reactants=["multiplebond", "elec_def"], products=["cycle"], ownReverse=False) reverse = "Three_Ring_Cleavage" - reversible = True + recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -70,11 +70,11 @@ label = "me_carbene", group = """ -1 *3 C u0 p1 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p1 {1,S} {6,S} 3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +4 H u0 {1,S} +5 H u0 {1,S} 6 H u0 {2,S} """, kinetics = None, @@ -102,15 +102,15 @@ label = "dime_carbene", group = """ -1 *3 C u0 p1 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u0 p1 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/1+2_Cycloaddition/rules.py b/input/kinetics/families/1+2_Cycloaddition/rules.py index 680d06f1af..487c37c33e 100644 --- a/input/kinetics/families/1+2_Cycloaddition/rules.py +++ b/input/kinetics/families/1+2_Cycloaddition/rules.py @@ -21,267 +21,3 @@ shortDesc = u"""Default""", ) -entry( - index = 577, - label = "carbene;mb_db_unsub", - kinetics = ArrheniusEP( - A = (1.98e+12, 'cm^3/(mol*s)', '*|/', 3.2), - n = 0, - alpha = 0, - E0 = (5.29, 'kcal/mol', '+|-', 0.26), - Tmin = (296, 'K'), - Tmax = (728, 'K'), - ), - rank = 5, - shortDesc = u"""Frey et al [192]""", -) - -entry( - index = 579, - label = "o_atom_singlet;mb_db_unsub", - kinetics = ArrheniusEP( - A = (7e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - ), - rank = 9, - shortDesc = u"""Gaedtke et al [194]""", - longDesc = -u""" -[194] Gaedtke, H. Symp. Int. Combust. Proc. 1973, 14, 295. -Excitation: direct photolysis, analysis: UV-Vis absorption, Pressure 0.1 - 1000 atm. O + C2H4 --> Oxirane -""", -) - -entry( - index = 580, - label = "o_atom_singlet;mb_db_monosub_Nd", - kinetics = ArrheniusEP( - A = (2.9e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - ), - rank = 9, - shortDesc = u"""Gaedtke et al [194]""", - longDesc = -u""" -[194] Gaedtke, H. Symp. Int. Combust. Proc. 1973, 14, 295. -Excitation: direct photolysis, analysis: UV-Vis absorption, Pressure 0.1 - 1000 atm. O + CH3CH=CH2 --> methyloxirane -""", -) - -entry( - index = 581, - label = "o_atom_singlet;mb_db_monosub_Nd", - kinetics = ArrheniusEP( - A = (4.2e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (275, 'K'), - Tmax = (360, 'K'), - ), - rank = 9, - shortDesc = u"""Herbrechtsmeier et al [195]""", - longDesc = -u""" -[195] Herbrechtsmeier, P. Reactions of O(3P) Atoms with Unsaturated C3 Hydrocarbons. In Combust. Inst. European Symp., 1973; pp13. -Absolute values measured directly. Excitation: discharge, analysis :GC, Pressure 0.01 atm. O + CH3CH=CH2 --> methyloxirane -""", -) - -entry( - index = 582, - label = "o_atom_singlet;mb_db_monosub_Nd", - kinetics = ArrheniusEP( - A = (1.9e+12, 'cm^3/(mol*s)', '*|/', 1.2), - n = 0, - alpha = 0, - E0 = (0.8, 'kcal/mol', '+|-', 0.4), - Tmin = (298, 'K'), - Tmax = (410, 'K'), - ), - rank = 9, - shortDesc = u"""Smith [196]""", - longDesc = -u""" -[196] Smith, I.W.M. Trans. Faraday Soc. 1968, 64, 378. -Data derived from fitting to a complex mechanism. Excitation: flash photolysis, analysis : UV-Vis absorption. Pressure 0.13 atm - -O + 1-C4H8 --> ethyloxirane. Original uncertainty 3.0E+11 -""", -) - -entry( - index = 583, - label = "o_atom_singlet;mb_db_onecdisub_Nd", - kinetics = ArrheniusEP( - A = (7.6e+12, 'cm^3/(mol*s)', '*|/', 1.2), - n = 0, - alpha = 0, - E0 = (0.1, 'kcal/mol', '+|-', 0.4), - Tmin = (298, 'K'), - Tmax = (410, 'K'), - ), - rank = 9, - shortDesc = u"""Smith [196]""", - longDesc = -u""" -[196] Smith, I.W.M. Trans. Faraday Soc. 1968, 64, 378. -Data derived from fitting to a complex mechanism. Excitation: flash photolysis, analysis : UV-Vis absorption. Pressure 0.13 atm - -O + iso-C4H8 --> 2,2- dimethyloxirane. Original uncertainty 1.2E+12 -""", -) - -entry( - index = 584, - label = "o_atom_singlet;mb_db_twocdisub_Nd", - kinetics = ArrheniusEP( - A = (1.54e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (298, 'K'), - ), - rank = 9, - shortDesc = u"""Cvetanovic [197]""", - longDesc = -u""" -[197] Cvetanovic, R. J. Chem. Phys. 1959, 30, 19. -Relative value measured (O + (Z)-2-C4H8 --> cis-2,3-dimethyloxirane/O + C2H4 = Oxirane --> 2.2E+01) - -Pressure 0.39 atm. Excitation : sensitized photolysis, analysis :GC. -""", -) - -entry( - index = 585, - label = "o_atom_singlet;mb_db_tetrasub_Nd", - kinetics = ArrheniusEP( - A = (3.18e+13, 'cm^3/(mol*s)', '*|/', 1.2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (298, 'K'), - ), - rank = 9, - shortDesc = u"""Cvetanovic [197]""", - longDesc = -u""" -[197] Cvetanovic, R. J. Chem. Phys. 1959, 30, 19. -Relative value measured (O + (CH3)2C=C(CH3)2 --> tetramethyl-oxirane/O + iso-C4H8 --> 2,2-Dimethyloxirane = 4.18) - -Pressure 0.39 atm. Excitation : sensitized photolysis, analysis :GC. -""", -) - -entry( - index = 586, - label = "carbene;mb_tb_unsub", - kinetics = ArrheniusEP( - A = (1.77e+15, 'cm^3/(mol*s)'), - n = -0.662, - alpha = 0, - E0 = (0.0377, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Polino [carbene,acetylene]""", -) - -entry( - index = 587, - label = "carbene;mb_db_unsub", - kinetics = ArrheniusEP( - A = (1.24e+15, 'cm^3/(mol*s)'), - n = -0.684, - alpha = 0, - E0 = (-0.0805, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Polino [carbene,ethene]""", -) - -entry( - index = 588, - label = "carbene;mb_tb_monosub_Nd", - kinetics = ArrheniusEP( - A = (4.5e+15, 'cm^3/(mol*s)'), - n = -0.708, - alpha = 0, - E0 = (-0.0267, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Polino [carbene,propyne]""", -) - -entry( - index = 589, - label = "carbene;mb_db_monosub_Nd", - kinetics = ArrheniusEP( - A = (5e+15, 'cm^3/(mol*s)'), - n = -0.826, - alpha = 0, - E0 = (-0.09, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Polino [carbene,propene]""", -) - -entry( - index = 590, - label = "carbene;mb_db_dbSub", - kinetics = ArrheniusEP( - A = (6.38e+14, 'cm^3/(mol*s)'), - n = -0.562, - alpha = 0, - E0 = (-0.133, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Polino [carbene,propadiene]""", -) - -entry( - index = 591, - label = "carbene;mb_tb_disub_twoNd", - kinetics = ArrheniusEP( - A = (4.7e+15, 'cm^3/(mol*s)'), - n = -0.823, - alpha = 0, - E0 = (0.023, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Polino [carbene,2-butyne]""", -) - -entry( - index = 592, - label = "carbene;mb_db_monosub_De", - kinetics = ArrheniusEP( - A = (1.85e+15, 'cm^3/(mol*s)'), - n = -0.7, - alpha = 0, - E0 = (-0.0672, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Polino [carbene,1,3-butadiene]""", -) - diff --git a/input/kinetics/families/1+2_Cycloaddition/training/dictionary.txt b/input/kinetics/families/1+2_Cycloaddition/training/dictionary.txt index e69de29bb2..8049d742a1 100644 --- a/input/kinetics/families/1+2_Cycloaddition/training/dictionary.txt +++ b/input/kinetics/families/1+2_Cycloaddition/training/dictionary.txt @@ -0,0 +1,283 @@ +CH2 +1 *3 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C2H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +C3H6 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} + +O +1 *3 O u0 p3 c0 + +C2H4O +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C3H6-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H6O +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H8 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H8O +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C4H8-2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +C4H8O-2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C6H12 +1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *1 C u0 p0 c0 {3,S} {4,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} + +C6H12O +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C2H2 +1 *1 C u0 p0 c0 {2,T} {3,S} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C3H4 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C3H4-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,T} +3 *2 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C4H6 +1 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u0 p0 c0 {1,S} {3,D} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +C4H8-3 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C3H4-3 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C4H6-2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H6-3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {4,T} +4 *1 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +C5H8 +1 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C4H6-4 +1 *2 C u0 p0 c0 {2,S} {4,D} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C5H8-2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/1+2_Cycloaddition/training/reactions.py b/input/kinetics/families/1+2_Cycloaddition/training/reactions.py index 185224926f..db70936fa8 100644 --- a/input/kinetics/families/1+2_Cycloaddition/training/reactions.py +++ b/input/kinetics/families/1+2_Cycloaddition/training/reactions.py @@ -7,3 +7,260 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "CH2 + C2H4 <=> C3H6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.98e+12, 'cm^3/(mol*s)', '*|/', 3.2), + n = 0, + Ea = (22.1334, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (296, 'K'), + Tmax = (728, 'K'), + ), + rank = 6, + shortDesc = u"""Frey et al [192]""", + longDesc = +u""" +Converted to training reaction from rate rule: carbene;mb_db_unsub +""", +) + +entry( + index = 2, + label = "C2H4 + O <=> C2H4O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + ), + rank = 10, + shortDesc = u"""Gaedtke et al [194]""", + longDesc = +u""" +[194] Gaedtke, H. Symp. Int. Combust. Proc. 1973, 14, 295. +Excitation: direct photolysis, analysis: UV-Vis absorption, Pressure 0.1 - 1000 atm. O + C2H4 --> Oxirane + +Converted to training reaction from rate rule: o_atom_singlet;mb_db_unsub +""", +) + +entry( + index = 3, + label = "C3H6-2 + O <=> C3H6O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.9e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + ), + rank = 10, + shortDesc = u"""Gaedtke et al [194]""", + longDesc = +u""" +[194] Gaedtke, H. Symp. Int. Combust. Proc. 1973, 14, 295. +Excitation: direct photolysis, analysis: UV-Vis absorption, Pressure 0.1 - 1000 atm. O + CH3CH=CH2 --> methyloxirane + +Converted to training reaction from rate rule: o_atom_singlet;mb_db_monosub_Nd +""", +) + +entry( + index = 4, + label = "C4H8 + O <=> C4H8O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.6e+12, 'cm^3/(mol*s)', '*|/', 1.2), + n = 0, + Ea = (0.4184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + Tmax = (410, 'K'), + ), + rank = 10, + shortDesc = u"""Smith [196]""", + longDesc = +u""" +[196] Smith, I.W.M. Trans. Faraday Soc. 1968, 64, 378. +Data derived from fitting to a complex mechanism. Excitation: flash photolysis, analysis : UV-Vis absorption. Pressure 0.13 atm + +O + iso-C4H8 --> 2,2- dimethyloxirane. Original uncertainty 1.2E+12 + +Converted to training reaction from rate rule: o_atom_singlet;mb_db_onecdisub_Nd +""", +) + +entry( + index = 5, + label = "C4H8-2 + O <=> C4H8O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.54e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 10, + shortDesc = u"""Cvetanovic [197]""", + longDesc = +u""" +[197] Cvetanovic, R. J. Chem. Phys. 1959, 30, 19. +Relative value measured (O + (Z)-2-C4H8 --> cis-2,3-dimethyloxirane/O + C2H4 = Oxirane --> 2.2E+01) + +Pressure 0.39 atm. Excitation : sensitized photolysis, analysis :GC. + +Converted to training reaction from rate rule: o_atom_singlet;mb_db_twocdisub_Nd +""", +) + +entry( + index = 6, + label = "C6H12 + O <=> C6H12O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.18e+13, 'cm^3/(mol*s)', '*|/', 1.2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 10, + shortDesc = u"""Cvetanovic [197]""", + longDesc = +u""" +[197] Cvetanovic, R. J. Chem. Phys. 1959, 30, 19. +Relative value measured (O + (CH3)2C=C(CH3)2 --> tetramethyl-oxirane/O + iso-C4H8 --> 2,2-Dimethyloxirane = 4.18) + +Pressure 0.39 atm. Excitation : sensitized photolysis, analysis :GC. + +Converted to training reaction from rate rule: o_atom_singlet;mb_db_tetrasub_Nd +""", +) + +entry( + index = 7, + label = "CH2 + C2H2 <=> C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.77e+15, 'cm^3/(mol*s)'), + n = -0.662, + Ea = (0.157737, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Polino [carbene,acetylene]""", + longDesc = +u""" +Converted to training reaction from rate rule: carbene;mb_tb_unsub +""", +) + +entry( + index = 8, + label = "CH2 + C3H4-2 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.5e+15, 'cm^3/(mol*s)'), + n = -0.708, + Ea = (-0.111713, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Polino [carbene,propyne]""", + longDesc = +u""" +Converted to training reaction from rate rule: carbene;mb_tb_monosub_Nd +""", +) + +entry( + index = 9, + label = "CH2 + C3H6-2 <=> C4H8-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5e+15, 'cm^3/(mol*s)'), + n = -0.826, + Ea = (-0.37656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Polino [carbene,propene]""", + longDesc = +u""" +Converted to training reaction from rate rule: carbene;mb_db_monosub_Nd +""", +) + +entry( + index = 10, + label = "CH2 + C3H4-3 <=> C4H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.276e+15, 'cm^3/(mol*s)'), + n = -0.562, + Ea = (-0.556472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Polino [carbene,propadiene]""", + longDesc = +u""" +Converted to training reaction from rate rule: carbene;mb_db_dbSub +""", +) + +entry( + index = 11, + label = "CH2 + C4H6-3 <=> C5H8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.7e+15, 'cm^3/(mol*s)'), + n = -0.823, + Ea = (0.096232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Polino [carbene,2-butyne]""", + longDesc = +u""" +Converted to training reaction from rate rule: carbene;mb_tb_disub_twoNd +""", +) + +entry( + index = 12, + label = "CH2 + C4H6-4 <=> C5H8-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.7e+15, 'cm^3/(mol*s)'), + n = -0.7, + Ea = (-0.281165, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Polino [carbene,1,3-butadiene]""", + longDesc = +u""" +Converted to training reaction from rate rule: carbene;mb_db_monosub_De +""", +) + From b67ac1ffc4552859be83d876d5622d581db68510 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:35:08 -0400 Subject: [PATCH 06/68] 1,2-Birad_to_alkene rules to training reactions --- .../families/1,2-Birad_to_alkene/groups.py | 2 +- .../families/1,2-Birad_to_alkene/rules.py | 135 -------- .../training/dictionary.txt | 321 ++++++++++++++++++ .../1,2-Birad_to_alkene/training/reactions.py | 189 +++++++++++ 4 files changed, 511 insertions(+), 136 deletions(-) diff --git a/input/kinetics/families/1,2-Birad_to_alkene/groups.py b/input/kinetics/families/1,2-Birad_to_alkene/groups.py index 71b2f032f5..2bba9cdf0d 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/groups.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/groups.py @@ -10,8 +10,8 @@ template(reactants=["Y_12birad"], products=["Y_multiple_bond"], ownReverse=False) reverse = "None" - reversible = False + recipe(actions=[ ['CHANGE_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*1', '1'], diff --git a/input/kinetics/families/1,2-Birad_to_alkene/rules.py b/input/kinetics/families/1,2-Birad_to_alkene/rules.py index 454406cbcb..f459e3d603 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/rules.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/rules.py @@ -63,36 +63,6 @@ shortDesc = u"""Default""", ) -entry( - index = 2, - label = "Y_12_00", - kinetics = ArrheniusEP( - A = (1e+08, 's^-1'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""see description above""", -) - -entry( - index = 3, - label = "Y_12_10", - kinetics = ArrheniusEP( - A = (6.31e+07, 's^-1'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""see description above""", -) - entry( index = 4, label = "Y_12_20", @@ -108,51 +78,6 @@ shortDesc = u"""see description above""", ) -entry( - index = 5, - label = "Y_12_30", - kinetics = ArrheniusEP( - A = (2.51e+07, 's^-1'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""see description above""", -) - -entry( - index = 6, - label = "Y_12_40", - kinetics = ArrheniusEP( - A = (1.58e+07, 's^-1'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""see description above""", -) - -entry( - index = 7, - label = "Y_12_01", - kinetics = ArrheniusEP( - A = (5.01e+07, 's^-1'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""see description above""", -) - entry( index = 8, label = "Y_12_02", @@ -168,36 +93,6 @@ shortDesc = u"""see description above""", ) -entry( - index = 9, - label = "Y_12_03", - kinetics = ArrheniusEP( - A = (1.26e+07, 's^-1'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""see description above""", -) - -entry( - index = 10, - label = "Y_12_04", - kinetics = ArrheniusEP( - A = (6.31e+06, 's^-1'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""see description above""", -) - entry( index = 11, label = "Y_12_11", @@ -258,33 +153,3 @@ shortDesc = u"""see description above""", ) -entry( - index = 15, - label = "Y_12_13", - kinetics = ArrheniusEP( - A = (7.94e+06, 's^-1'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""see description above""", -) - -entry( - index = 16, - label = "Y_12_31", - kinetics = ArrheniusEP( - A = (1.26e+07, 's^-1'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""see description above""", -) - diff --git a/input/kinetics/families/1,2-Birad_to_alkene/training/dictionary.txt b/input/kinetics/families/1,2-Birad_to_alkene/training/dictionary.txt index a69adda7d6..297b5b065e 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/training/dictionary.txt +++ b/input/kinetics/families/1,2-Birad_to_alkene/training/dictionary.txt @@ -9,3 +9,324 @@ SO2(S) 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} +C2H4 +multiplicity 3 +1 *1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +C2H4-2 +1 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +C3H6 +multiplicity 3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {7,S} +3 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H6-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C5H10 +multiplicity 3 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} + +C5H10-2 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *2 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} + +C6H12 +multiplicity 3 +1 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} + +C6H12-2 +1 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {6,D} +6 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} + +C4H6 +multiplicity 3 +1 *1 C u1 p0 c0 {2,S} {3,S} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H6-2 +1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *2 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C8H10 +multiplicity 3 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {7,D} {10,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 C u0 p0 c0 {4,D} {17,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C8H10-2 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {7,D} {10,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 C u0 p0 c0 {4,D} {17,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C10H12 +multiplicity 3 +1 *1 C u1 p0 c0 {2,S} {4,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {8,D} {11,S} +4 C u0 p0 c0 {1,S} {10,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {13,S} +6 C u0 p0 c0 {1,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 C u0 p0 c0 {5,D} {19,S} {20,S} +10 C u0 p0 c0 {4,D} {21,S} {22,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} + +C10H12-2 +1 *1 C u0 p0 c0 {2,D} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {8,D} {11,S} +4 C u0 p0 c0 {1,S} {10,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {13,S} +6 C u0 p0 c0 {1,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 C u0 p0 c0 {5,D} {19,S} {20,S} +10 C u0 p0 c0 {4,D} {21,S} {22,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} + +C9H12 +multiplicity 3 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 *1 C u1 p0 c0 {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {8,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {13,S} +6 C u0 p0 c0 {3,S} {9,D} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {4,D} {18,S} {19,S} +9 C u0 p0 c0 {6,D} {20,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C9H12-2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {8,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {13,S} +6 C u0 p0 c0 {3,S} {9,D} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {4,D} {18,S} {19,S} +9 C u0 p0 c0 {6,D} {20,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C7H12 +multiplicity 3 +1 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C7H12-2 +1 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *2 C u0 p0 c0 {3,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/1,2-Birad_to_alkene/training/reactions.py b/input/kinetics/families/1,2-Birad_to_alkene/training/reactions.py index 30993c547b..5e51a53672 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/training/reactions.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/training/reactions.py @@ -23,3 +23,192 @@ """, ) +entry( + index = 1, + label = "C2H4 => C2H4-2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius( + A = (1e+08, 's^-1'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""see description above""", + longDesc = +u""" +Converted to training reaction from rate rule: Y_12_00 +""", +) + +entry( + index = 2, + label = "C3H6 => C3H6-2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius( + A = (6.31e+07, 's^-1'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""see description above""", + longDesc = +u""" +Converted to training reaction from rate rule: Y_12_10 +""", +) + +entry( + index = 3, + label = "C5H10 => C5H10-2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius( + A = (2.51e+07, 's^-1'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""see description above""", + longDesc = +u""" +Converted to training reaction from rate rule: Y_12_30 +""", +) + +entry( + index = 4, + label = "C6H12 => C6H12-2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius( + A = (1.58e+07, 's^-1'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""see description above""", + longDesc = +u""" +Converted to training reaction from rate rule: Y_12_40 +""", +) + +entry( + index = 5, + label = "C4H6 => C4H6-2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius( + A = (5.01e+07, 's^-1'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""see description above""", + longDesc = +u""" +Converted to training reaction from rate rule: Y_12_01 +""", +) + +entry( + index = 6, + label = "C8H10 => C8H10-2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius( + A = (1.26e+07, 's^-1'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""see description above""", + longDesc = +u""" +Converted to training reaction from rate rule: Y_12_03 +""", +) + +entry( + index = 7, + label = "C10H12 => C10H12-2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius( + A = (6.31e+06, 's^-1'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""see description above""", + longDesc = +u""" +Converted to training reaction from rate rule: Y_12_04 +""", +) + +entry( + index = 8, + label = "C9H12 => C9H12-2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius( + A = (7.94e+06, 's^-1'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""see description above""", + longDesc = +u""" +Converted to training reaction from rate rule: Y_12_13 +""", +) + +entry( + index = 9, + label = "C7H12 => C7H12-2", + degeneracy = 1.0, + reversible = False, + kinetics = Arrhenius( + A = (1.26e+07, 's^-1'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""see description above""", + longDesc = +u""" +Converted to training reaction from rate rule: Y_12_31 +""", +) + From d7c7cda7b73592c330ac7626155a759fa7ae34f6 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:35:21 -0400 Subject: [PATCH 07/68] 1,2_Insertion_CO rules to training reactions --- .../families/1,2_Insertion_CO/groups.py | 2 +- .../families/1,2_Insertion_CO/rules.py | 135 --------------- .../1,2_Insertion_CO/training/dictionary.txt | 154 +++++++++++++++++ .../1,2_Insertion_CO/training/reactions.py | 158 ++++++++++++++++++ 4 files changed, 313 insertions(+), 136 deletions(-) diff --git a/input/kinetics/families/1,2_Insertion_CO/groups.py b/input/kinetics/families/1,2_Insertion_CO/groups.py index bf8ed40e68..9a19ab969a 100644 --- a/input/kinetics/families/1,2_Insertion_CO/groups.py +++ b/input/kinetics/families/1,2_Insertion_CO/groups.py @@ -10,8 +10,8 @@ template(reactants=["COS", "RR'"], products=["R_CO_R'"], ownReverse=False) reverse = "1,1_Elimination" - reversible = True + recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*4'], ['GAIN_PAIR', '*4', '1'], diff --git a/input/kinetics/families/1,2_Insertion_CO/rules.py b/input/kinetics/families/1,2_Insertion_CO/rules.py index f29e5004a8..df46fd611d 100644 --- a/input/kinetics/families/1,2_Insertion_CO/rules.py +++ b/input/kinetics/families/1,2_Insertion_CO/rules.py @@ -26,138 +26,3 @@ """, ) -entry( - index = 554, - label = "CO;C_methyl_C_methyl", - kinetics = ArrheniusEP( - A = (538, 'cm^3/(mol*s)'), - n = 3.29, - alpha = 0, - E0 = (104.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", - longDesc = -u""" -Some of the tortional motions in the alkyl part of the -transition states are treated as free rotations as they are relatively loose TSs. -""", -) - -entry( - index = 555, - label = "CO;H2", - kinetics = ArrheniusEP( - A = (2.89e+09, 'cm^3/(mol*s)'), - n = 1.16, - alpha = 0, - E0 = (82.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", - longDesc = -u""" -Some of the tortional motions in the alkyl part of the -transition states are treated as free rotations as they are relatively loose TSs. -""", -) - -entry( - index = 556, - label = "CO;C_methane", - kinetics = ArrheniusEP( - A = (16400, 'cm^3/(mol*s)'), - n = 2.86, - alpha = 0, - E0 = (86.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", - longDesc = -u""" -Some of the tortional motions in the alkyl part of the -transition states are treated as free rotations as they are relatively loose TSs. -""", -) - -entry( - index = 557, - label = "CO;C_pri/NonDeC", - kinetics = ArrheniusEP( - A = (91400, 'cm^3/(mol*s)'), - n = 2.53, - alpha = 0, - E0 = (85.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", - longDesc = -u""" -Some of the tortional motions in the alkyl part of the -transition states are treated as free rotations as they are relatively loose TSs. -""", -) - -entry( - index = 558, - label = "CO;C/H2/NonDeC", - kinetics = ArrheniusEP( - A = (766000, 'cm^3/(mol*s)'), - n = 2.07, - alpha = 0, - E0 = (82.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", - longDesc = -u""" -Some of the tortional motions in the alkyl part of the -transition states are treated as free rotations as they are relatively loose TSs. -""", -) - -entry( - index = 559, - label = "CO;C/H/Cs3", - kinetics = ArrheniusEP( - A = (8.89e+07, 'cm^3/(mol*s)'), - n = 1.51, - alpha = 0, - E0 = (79.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 560, - label = "CO;CsO_H", - kinetics = ArrheniusEP( - A = (0.127, 'cm^3/(mol*s)'), - n = 3.7, - alpha = 0, - E0 = (53.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 calculations by Franklin, 2010""", - longDesc = -u""" -CBS-QB3 calculations by CFG, Jan 2010 -Methyl group was hindered rotor. ester CO bond also a rotor. -""", -) - diff --git a/input/kinetics/families/1,2_Insertion_CO/training/dictionary.txt b/input/kinetics/families/1,2_Insertion_CO/training/dictionary.txt index e69de29bb2..d18abdbd2a 100644 --- a/input/kinetics/families/1,2_Insertion_CO/training/dictionary.txt +++ b/input/kinetics/families/1,2_Insertion_CO/training/dictionary.txt @@ -0,0 +1,154 @@ +C2H6 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CO +1 *4 O u0 p1 c+1 {2,T} +2 *1 C u0 p1 c-1 {1,T} + +C3H6O +1 *4 O u0 p2 c0 {4,D} +2 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +H2 +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +CH2O +1 *4 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 *3 H u0 p0 c0 {2,S} + +CH4 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H4O +1 *4 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} + +C2H6-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H6O-2 +1 *4 O u0 p2 c0 {4,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {4,S} + +C3H8 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H8O +1 *4 O u0 p2 c0 {5,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,D} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {5,S} + +C4H10 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C5H10O +1 *4 O u0 p2 c0 {6,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {1,D} {2,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {6,S} + +CH4O +1 *2 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} + +C2H4O2 +1 *2 O u0 p2 c0 {3,S} {4,S} +2 *4 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,D} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/1,2_Insertion_CO/training/reactions.py b/input/kinetics/families/1,2_Insertion_CO/training/reactions.py index 1b5df2b4bb..1c5c8611de 100644 --- a/input/kinetics/families/1,2_Insertion_CO/training/reactions.py +++ b/input/kinetics/families/1,2_Insertion_CO/training/reactions.py @@ -7,3 +7,161 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "C2H6 + CO <=> C3H6O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (538, 'cm^3/(mol*s)'), + n = 3.29, + Ea = (437.228, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Some of the tortional motions in the alkyl part of the +transition states are treated as free rotations as they are relatively loose TSs. + +Converted to training reaction from rate rule: CO;C_methyl_C_methyl +""", +) + +entry( + index = 2, + label = "H2 + CO <=> CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.89e+09, 'cm^3/(mol*s)'), + n = 1.16, + Ea = (343.506, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Some of the tortional motions in the alkyl part of the +transition states are treated as free rotations as they are relatively loose TSs. + +Converted to training reaction from rate rule: CO;H2 +""", +) + +entry( + index = 3, + label = "CH4 + CO <=> C2H4O", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (65600, 'cm^3/(mol*s)'), + n = 2.86, + Ea = (363.59, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Some of the tortional motions in the alkyl part of the +transition states are treated as free rotations as they are relatively loose TSs. + +Converted to training reaction from rate rule: CO;C_methane +""", +) + +entry( + index = 4, + label = "C2H6-2 + CO <=> C3H6O-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (548400, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (357.732, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Some of the tortional motions in the alkyl part of the +transition states are treated as free rotations as they are relatively loose TSs. + +Converted to training reaction from rate rule: CO;C_pri/NonDeC +""", +) + +entry( + index = 5, + label = "C3H8 + CO <=> C4H8O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.532e+06, 'cm^3/(mol*s)'), + n = 2.07, + Ea = (343.925, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Some of the tortional motions in the alkyl part of the +transition states are treated as free rotations as they are relatively loose TSs. + +Converted to training reaction from rate rule: CO;C/H2/NonDeC +""", +) + +entry( + index = 6, + label = "C4H10 + CO <=> C5H10O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.89e+07, 'cm^3/(mol*s)'), + n = 1.51, + Ea = (331.373, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Converted to training reaction from rate rule: CO;C/H/Cs3 +""", +) + +entry( + index = 7, + label = "CH4O + CO <=> C2H4O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.127, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (223.258, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 calculations by Franklin, 2010""", + longDesc = +u""" +CBS-QB3 calculations by CFG, Jan 2010 +Methyl group was hindered rotor. ester CO bond also a rotor. + +Converted to training reaction from rate rule: CO;CsO_H +""", +) + From 6d090ce708493c51d0895353de5305d05c03d144 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:35:40 -0400 Subject: [PATCH 08/68] 1,3_Insertion_CO2 rules to training reactions --- .../families/1,3_Insertion_CO2/groups.py | 2 +- .../families/1,3_Insertion_CO2/rules.py | 75 ----------- .../1,3_Insertion_CO2/training/dictionary.txt | 119 ++++++++++++++++++ .../1,3_Insertion_CO2/training/reactions.py | 102 +++++++++++++++ 4 files changed, 222 insertions(+), 76 deletions(-) diff --git a/input/kinetics/families/1,3_Insertion_CO2/groups.py b/input/kinetics/families/1,3_Insertion_CO2/groups.py index fd98049a30..bc1653b831 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/groups.py +++ b/input/kinetics/families/1,3_Insertion_CO2/groups.py @@ -10,8 +10,8 @@ template(reactants=["CO2_CS2", "RR'"], products=["R_(CS2)_R'"], ownReverse=False) reverse = "1,2_Elimination_CO2" - reversible = True + recipe(actions=[ ['BREAK_BOND', '*3', 1, '*4'], ['CHANGE_BOND', '*1', -1, '*2'], diff --git a/input/kinetics/families/1,3_Insertion_CO2/rules.py b/input/kinetics/families/1,3_Insertion_CO2/rules.py index e3419b0118..b92c4301b2 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/rules.py +++ b/input/kinetics/families/1,3_Insertion_CO2/rules.py @@ -26,78 +26,3 @@ shortDesc = u"""Default""", ) -entry( - index = 572, - label = "CO2_Cdd;H2", - kinetics = ArrheniusEP( - A = (1.51e+09, 'cm^3/(mol*s)'), - n = 1.23, - alpha = 0, - E0 = (73.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 573, - label = "CO2_Cdd;C_methane", - kinetics = ArrheniusEP( - A = (4530, 'cm^3/(mol*s)'), - n = 2.83, - alpha = 0, - E0 = (79.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 574, - label = "CO2_Cdd;C_pri/NonDeC", - kinetics = ArrheniusEP( - A = (10900, 'cm^3/(mol*s)'), - n = 2.56, - alpha = 0, - E0 = (76.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 575, - label = "CO2_Cdd;C/H2/NonDeC", - kinetics = ArrheniusEP( - A = (106000, 'cm^3/(mol*s)'), - n = 2.13, - alpha = 0, - E0 = (77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 576, - label = "CO2_Od;C_methyl_C_pri", - kinetics = ArrheniusEP( - A = (73, 'cm^3/(mol*s)'), - n = 3.13, - alpha = 0, - E0 = (118, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte calculation for methylpropanate using BMK/CBSB7""", -) - diff --git a/input/kinetics/families/1,3_Insertion_CO2/training/dictionary.txt b/input/kinetics/families/1,3_Insertion_CO2/training/dictionary.txt index e69de29bb2..b5dac7a882 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/training/dictionary.txt +++ b/input/kinetics/families/1,3_Insertion_CO2/training/dictionary.txt @@ -0,0 +1,119 @@ +H2 +1 *3 H u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CO2 +1 *2 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,D} {2,D} + +CH2O2 +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 *4 H u0 p0 c0 {1,S} + +CH4 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H4O2 +1 *2 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {1,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H6O2 +1 *2 O u0 p2 c0 {5,S} {11,S} +2 O u0 p2 c0 {5,D} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *4 H u0 p0 c0 {1,S} + +C3H8 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H8O2 +1 *2 O u0 p2 c0 {6,S} {14,S} +2 O u0 p2 c0 {6,D} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 *4 H u0 p0 c0 {1,S} + +C3H8-2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CO2-2 +1 *1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} + +C4H8O2-2 +1 *1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +6 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/1,3_Insertion_CO2/training/reactions.py b/input/kinetics/families/1,3_Insertion_CO2/training/reactions.py index 37278d76c7..844750d2dc 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/training/reactions.py +++ b/input/kinetics/families/1,3_Insertion_CO2/training/reactions.py @@ -7,3 +7,105 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "H2 + CO2 <=> CH2O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.51e+09, 'cm^3/(mol*s)'), + n = 1.23, + Ea = (309.198, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: CO2_Cdd;H2 +""", +) + +entry( + index = 2, + label = "CH4 + CO2 <=> C2H4O2", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (36240, 'cm^3/(mol*s)'), + n = 2.83, + Ea = (331.373, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Converted to training reaction from rate rule: CO2_Cdd;C_methane +""", +) + +entry( + index = 3, + label = "C2H6 + CO2 <=> C3H6O2", + degeneracy = 12.0, + kinetics = Arrhenius( + A = (130800, 'cm^3/(mol*s)'), + n = 2.56, + Ea = (320.494, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Converted to training reaction from rate rule: CO2_Cdd;C_pri/NonDeC +""", +) + +entry( + index = 4, + label = "C3H8 + CO2 <=> C4H8O2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (424000, 'cm^3/(mol*s)'), + n = 2.13, + Ea = (322.168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Converted to training reaction from rate rule: CO2_Cdd;C/H2/NonDeC +""", +) + +entry( + index = 5, + label = "C3H8-2 + CO2-2 <=> C4H8O2-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (292, 'cm^3/(mol*s)'), + n = 3.13, + Ea = (493.712, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte calculation for methylpropanate using BMK/CBSB7""", + longDesc = +u""" +Converted to training reaction from rate rule: CO2_Od;C_methyl_C_pri +""", +) + From 619c61e1209c11acabca65e773ab84ede835b02c Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:35:52 -0400 Subject: [PATCH 09/68] 1,3_Insertion_ROR rules to training reactions --- .../families/1,3_Insertion_ROR/groups.py | 248 ++++----- .../families/1,3_Insertion_ROR/rules.py | 366 ------------ .../1,3_Insertion_ROR/training/dictionary.txt | 520 ++++++++++++++++++ .../1,3_Insertion_ROR/training/reactions.py | 444 +++++++++++++++ 4 files changed, 1088 insertions(+), 490 deletions(-) diff --git a/input/kinetics/families/1,3_Insertion_ROR/groups.py b/input/kinetics/families/1,3_Insertion_ROR/groups.py index 872df55434..b6348c274c 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/groups.py +++ b/input/kinetics/families/1,3_Insertion_ROR/groups.py @@ -10,8 +10,8 @@ template(reactants=["doublebond", "R_OR"], products=["R_doublebond_OR"], ownReverse=False) reverse = "1,2_Elimination_ROR" - reversible = True + recipe(actions=[ ['BREAK_BOND', '*3', 1, '*4'], ['CHANGE_BOND', '*1', -1, '*2'], @@ -38,9 +38,9 @@ label = "Cd_Cdd", group = """ -1 *1 Cd u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +1 *2 Cdd u0 {2,D} {3,D} +2 *1 Cd u0 {1,D} +3 [O2d,S2d] u0 {1,D} """, kinetics = None, ) @@ -50,11 +50,11 @@ label = "cco_2H", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} 4 H u0 {1,S} -5 H u0 {1,S} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) @@ -64,11 +64,11 @@ label = "cco_HNd", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) @@ -78,11 +78,11 @@ label = "cco_HDe", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) @@ -92,11 +92,11 @@ label = "cco_Nd2", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) @@ -106,11 +106,11 @@ label = "cco_NdDe", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) @@ -120,11 +120,11 @@ label = "cco_De2", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) @@ -530,13 +530,13 @@ label = "Thiophene3", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 S u0 {1,S} {7,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {4,S} {6,D} +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 S u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 C u0 {3,S} {4,D} +6 H u0 {1,S} +7 H u0 {2,S} """, kinetics = None, ) @@ -576,13 +576,13 @@ label = "Thiophene2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 Cd u0 {1,S} {7,D} -5 H u0 {2,S} -6 S u0 {2,S} {7,S} -7 C u0 {4,D} {6,S} +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,D} +4 S u0 {2,S} {5,S} +5 C u0 {3,D} {4,S} +6 H u0 {1,S} +7 H u0 {2,S} """, kinetics = None, ) @@ -974,9 +974,9 @@ label = "Sd_Cdd", group = """ -1 *1 S2d u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 R!H u0 {2,D} +1 *2 Cdd u0 {2,D} {3,D} +2 *1 S2d u0 {1,D} +3 R!H u0 {1,D} """, kinetics = None, ) @@ -998,9 +998,9 @@ label = "Sd_Cdd/O2d", group = """ -1 *1 S2d u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 O2d u0 {2,D} +1 *2 Cdd u0 {2,D} {3,D} +2 *1 S2d u0 {1,D} +3 O2d u0 {1,D} """, kinetics = None, ) @@ -1010,10 +1010,10 @@ label = "Sd_Cds", group = """ -1 *1 S2d u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 {1,D} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) @@ -1023,10 +1023,10 @@ label = "Sd_Cd/unsub", group = """ -1 *1 S2d u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1036,10 +1036,10 @@ label = "Sd_Cd/monosub", group = """ -1 *1 S2d u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 R!H u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 {1,D} +3 H u0 {1,S} +4 R!H u0 {1,S} """, kinetics = None, ) @@ -1049,10 +1049,10 @@ label = "Sd_Cd/H/Nd", group = """ -1 *1 S2d u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 {1,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -1062,10 +1062,10 @@ label = "Sd_Cd/H/De", group = """ -1 *1 S2d u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1075,10 +1075,10 @@ label = "Sd_Cd/H/Cd", group = """ -1 *1 S2d u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 Cd u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 {1,D} +3 H u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) @@ -1088,10 +1088,10 @@ label = "Sd_Cd/H/Cb", group = """ -1 *1 S2d u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 Cb u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 {1,D} +3 H u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) @@ -1101,10 +1101,10 @@ label = "Sd_Cd/disub", group = """ -1 *1 S2d u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 R!H u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 {1,D} +3 R!H u0 {1,S} +4 R!H u0 {1,S} """, kinetics = None, ) @@ -1114,10 +1114,10 @@ label = "Sd_Cd/Nd2", group = """ -1 *1 S2d u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -1127,10 +1127,10 @@ label = "Sd_Cd/CsCs", group = """ -1 *1 S2d u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 Cs u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 {1,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -1140,10 +1140,10 @@ label = "Sd_Cd/CsOs", group = """ -1 *1 S2d u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 O u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 {1,D} +3 Cs u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) @@ -1153,10 +1153,10 @@ label = "Sd_Cd/Nd/De", group = """ -1 *1 S2d u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1166,10 +1166,10 @@ label = "Sd_Cd/De2", group = """ -1 *1 S2d u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1203,9 +1203,9 @@ label = "H_OR", group = """ -1 *3 H u0 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 [H,Cs,Cd,Sis,Sid,N] u0 {2,S} +1 *4 O2s u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 [H,Cs,Cd,Sis,Sid,N] u0 {1,S} """, kinetics = None, ) @@ -1215,9 +1215,9 @@ label = "H_OH", group = """ -1 *3 H u0 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 H u0 {2,S} +1 *4 O2s u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -1227,9 +1227,9 @@ label = "H_OCs", group = """ -1 *3 H u0 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 Cs u0 {2,S} +1 *4 O2s u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -1239,12 +1239,12 @@ label = "H_OCmethyl", group = """ -1 *3 H u0 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 O2s u0 {1,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *3 H u0 {2,S} """, kinetics = None, ) @@ -1299,9 +1299,9 @@ label = "H_OCd", group = """ -1 *3 H u0 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 Cd u0 {2,S} +1 *4 O2s u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) @@ -1339,9 +1339,9 @@ label = "R_OH", group = """ -1 *3 [Cs,Cd,Sis,Sid,N] u0 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 H u0 {2,S} +1 *4 O2s u0 {2,S} {3,S} +2 *3 [Cs,Cd,Sis,Sid,N] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/1,3_Insertion_ROR/rules.py b/input/kinetics/families/1,3_Insertion_ROR/rules.py index d0727bce48..5c78b28c6d 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/rules.py +++ b/input/kinetics/families/1,3_Insertion_ROR/rules.py @@ -23,308 +23,6 @@ shortDesc = u"""Default""", ) -entry( - index = 561, - label = "Cd/H2_Cd/Nd2;H_OCmethyl", - kinetics = ArrheniusEP( - A = (93.6, 'cm^3/(mol*s)'), - n = 2.85, - alpha = 0, - E0 = (41.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 562, - label = "Cd/H2_Cd/H/Nd;H_OCmethyl", - kinetics = ArrheniusEP( - A = (24.8, 'cm^3/(mol*s)'), - n = 2.93, - alpha = 0, - E0 = (43.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 563, - label = "Cd/unsub_Cd/unsub;H_OCmethyl", - kinetics = ArrheniusEP( - A = (47.3, 'cm^3/(mol*s)'), - n = 3, - alpha = 0, - E0 = (47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 564, - label = "cco_2H;H_OH", - kinetics = ArrheniusEP( - A = (157, 'cm^3/(mol*s)'), - n = 3.04, - alpha = 0, - E0 = (39.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 565, - label = "cco_HNd;H_OH", - kinetics = ArrheniusEP( - A = (51.5, 'cm^3/(mol*s)'), - n = 3.05, - alpha = 0, - E0 = (41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 566, - label = "cco_Nd2;H_OH", - kinetics = ArrheniusEP( - A = (1450, 'cm^3/(mol*s)'), - n = 2.8, - alpha = 0, - E0 = (40.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 567, - label = "Cd/unsub_Cd/unsub;H_OH", - kinetics = ArrheniusEP( - A = (147, 'cm^3/(mol*s)'), - n = 2.94, - alpha = 0, - E0 = (53.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 568, - label = "Cd/H/Nd_Cd/H2;H_OH", - kinetics = ArrheniusEP( - A = (227, 'cm^3/(mol*s)'), - n = 2.74, - alpha = 0, - E0 = (56.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 569, - label = "Cd/H2_Cd/H/Nd;H_OH", - kinetics = ArrheniusEP( - A = (65.2, 'cm^3/(mol*s)'), - n = 2.92, - alpha = 0, - E0 = (50.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 570, - label = "Cd/H2_Cd/Nd2;H_OH", - kinetics = ArrheniusEP( - A = (1250, 'cm^3/(mol*s)'), - n = 2.76, - alpha = 0, - E0 = (48.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", -) - -entry( - index = 701, - label = "Sd_Cd/unsub;H_OH", - kinetics = ArrheniusEP( - A = (0.243, 'cm^3/(mol*s)'), - n = 3.55, - alpha = 0, - E0 = (24.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 calculations by CAC, F12a energy""", -) - -entry( - index = 702, - label = "Sd_Cd/H/Nd;H_OH", - kinetics = ArrheniusEP( - A = (0.00266, 'cm^3/(mol*s)'), - n = 3.95, - alpha = 0, - E0 = (24.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 calculations by CAC, F12a energy""", -) - -entry( - index = 703, - label = "Thiophene2;H_OH", - kinetics = ArrheniusEP( - A = (6.02, 'cm^3/(mol*s)'), - n = 3.27, - alpha = 0, - E0 = (63.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", -) - -entry( - index = 704, - label = "Thiophene3;H_OH", - kinetics = ArrheniusEP( - A = (20.8, 'cm^3/(mol*s)'), - n = 3.23, - alpha = 0, - E0 = (61.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", -) - -entry( - index = 705, - label = "Sd_Cd/H/Cb;H_OH", - kinetics = ArrheniusEP( - A = (0.0164, 'cm^3/(mol*s)'), - n = 3.89, - alpha = 0, - E0 = (29.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CBS-QB3 1d-hr calc by CAC""", -) - -entry( - index = 706, - label = "Sd_Cd/CsCs;H_OH", - kinetics = ArrheniusEP( - A = (5.06e-05, 'cm^3/(mol*s)'), - n = 4.54, - alpha = 0, - E0 = (24.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", -) - -entry( - index = 707, - label = "Cd/H/Nd_Cd/H2;H_OH", - kinetics = ArrheniusEP( - A = (6.104e+07, 'cm^3/(mol*s)'), - n = 1.287, - alpha = 0, - E0 = (60.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, -) - -entry( - index = 708, - label = "Cd/Nd2_Cd/H2;H_OH", - kinetics = ArrheniusEP( - A = (5.181e+07, 'cm^3/(mol*s)'), - n = 1.302, - alpha = 0, - E0 = (62.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, -) - -entry( - index = 709, - label = "Cd/H2_Cd/Nd2;H_OH", - kinetics = ArrheniusEP( - A = (301300, 'cm^3/(mol*s)'), - n = 1.82, - alpha = 0, - E0 = (51.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, -) - -entry( - index = 710, - label = "Cd/H/De_Cd/H2;H_OH", - kinetics = ArrheniusEP( - A = (2.74e-05, 'cm^3/(mol*s)'), - n = 4.73, - alpha = 0, - E0 = (52.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""AG Vandeputte, CBS-QB3 + HO""", - longDesc = -u""" -Updated by AG Vandeputte, CBSQB3 + HO, - calculated for butadiene + H2O -> 2-butenol -""", -) - entry( index = 712, label = "doublebond;R_OH", @@ -340,67 +38,3 @@ shortDesc = u"""Default""", ) -entry( - index = 713, - label = "Cd/unsub_Cd/unsub;CH3OH", - kinetics = ArrheniusEP( - A = (1.79e-05, 'cm^3/(mol*s)'), - n = 3.97, - alpha = 0, - E0 = (78.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""AG Vandeputte, CBS-QB3 + HO""", - longDesc = -u""" -AG Vandeputte, calculated the rate coefficient for methanol + ethene -> propanol -""", -) - -entry( - index = 717, - label = "Sd_Cd/CsOs;H_OH", - kinetics = ArrheniusEP( - A = (1.04e-05, 'cm^3/(mol*s)'), - n = 4.64, - alpha = 0, - E0 = (32.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", -) - -entry( - index = 718, - label = "Sd_Cdd/O2d;H_OH", - kinetics = ArrheniusEP( - A = (4.39e-07, 'cm^3/(mol*s)'), - n = 5.4, - alpha = 0, - E0 = (45.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", -) - -entry( - index = 719, - label = "Sd_Cd/H/Cd;H_OH", - kinetics = ArrheniusEP( - A = (0.0598, 'cm^3/(mol*s)'), - n = 3.75, - alpha = 0, - E0 = (29.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CBS-QB3 1d-hr by CAC, F12a energy""", -) - diff --git a/input/kinetics/families/1,3_Insertion_ROR/training/dictionary.txt b/input/kinetics/families/1,3_Insertion_ROR/training/dictionary.txt index e69de29bb2..b9058657f6 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/training/dictionary.txt +++ b/input/kinetics/families/1,3_Insertion_ROR/training/dictionary.txt @@ -0,0 +1,520 @@ +CH4O +1 *4 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} + +C4H8 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C5H12O +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H10O +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} 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u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C3H8OS +1 *1 S u0 p2 c0 {3,S} {12,S} +2 *4 O u0 p2 c0 {3,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} + +C4H8-2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H10O-3 +1 *4 O u0 p2 c0 {3,S} {15,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H6 +1 *1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,D} {7,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H8O +1 *4 O u0 p2 c0 {3,S} {13,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +CH4O-2 +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +C3H8O-4 +1 *4 O u0 p2 c0 {3,S} {12,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C2H4OS +1 *1 S u0 p2 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +C2H6O2S +1 *1 S u0 p2 c0 {4,S} {10,S} +2 *4 O u0 p2 c0 {4,S} {9,S} +3 O u0 p2 c0 {4,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} + +COS +1 *1 S u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,D} {2,D} + +CH2O2S +1 *1 S u0 p2 c0 {4,S} {6,S} +2 *4 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {4,D} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} + +C3H4S +1 *1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C3H6OS +1 *1 S u0 p2 c0 {3,S} {10,S} +2 *4 O u0 p2 c0 {3,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/1,3_Insertion_ROR/training/reactions.py b/input/kinetics/families/1,3_Insertion_ROR/training/reactions.py index db556f2993..2b2ed7f43f 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/training/reactions.py +++ b/input/kinetics/families/1,3_Insertion_ROR/training/reactions.py @@ -7,3 +7,447 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "CH4O + C4H8 <=> C5H12O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (93.6, 'cm^3/(mol*s)'), + n = 2.85, + Ea = (175.31, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H2_Cd/Nd2;H_OCmethyl +""", +) + +entry( + index = 2, + label = "CH4O + C3H6 <=> C4H10O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (24.8, 'cm^3/(mol*s)'), + n = 2.93, + Ea = (183.678, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H2_Cd/H/Nd;H_OCmethyl +""", +) + +entry( + index = 3, + label = "CH4O + C2H4 <=> C3H8O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (94.6, 'cm^3/(mol*s)'), + n = 3, + Ea = (196.648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/unsub_Cd/unsub;H_OCmethyl +""", +) + +entry( + index = 4, + label = "H2O + C2H2O <=> C2H4O2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (314, 'cm^3/(mol*s)'), + n = 3.04, + Ea = (164.85, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Converted to training reaction from rate rule: cco_2H;H_OH +""", +) + +entry( + index = 5, + label = "H2O + C3H4O <=> C3H6O2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (103, 'cm^3/(mol*s)'), + n = 3.05, + Ea = (171.544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Converted to training reaction from rate rule: cco_HNd;H_OH +""", +) + +entry( + index = 6, + label = "H2O + C4H6O <=> C4H8O2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2900, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (170.707, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Converted to training reaction from rate rule: cco_Nd2;H_OH +""", +) + +entry( + index = 7, + label = "H2O + C2H4 <=> C2H6O", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (588, 'cm^3/(mol*s)'), + n = 2.94, + Ea = (222.17, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/unsub_Cd/unsub;H_OH +""", +) + +entry( + index = 8, + label = "H2O + C3H6-2 <=> C3H8O-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (454, 'cm^3/(mol*s)'), + n = 2.74, + Ea = (238.07, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Nd_Cd/H2;H_OH +""", +) + +entry( + index = 9, + label = "H2O + C3H6 <=> C3H8O-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (130.4, 'cm^3/(mol*s)'), + n = 2.92, + Ea = (212.129, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H2_Cd/H/Nd;H_OH +""", +) + +entry( + index = 10, + label = "H2O + C4H8 <=> C4H10O-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2500, 'cm^3/(mol*s)'), + n = 2.76, + Ea = (202.924, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H2_Cd/Nd2;H_OH +""", +) + +entry( + index = 11, + label = "H2O + CH2S <=> CH4OS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.486, 'cm^3/(mol*s)'), + n = 3.55, + Ea = (101.797, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 calculations by CAC, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cd/unsub;H_OH +""", +) + +entry( + index = 12, + label = "H2O + C2H4S <=> C2H6OS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00532, 'cm^3/(mol*s)'), + n = 3.95, + Ea = (102.717, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 calculations by CAC, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cd/H/Nd;H_OH +""", +) + +entry( + index = 13, + label = "H2O + C4H4S <=> C4H6OS", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (24.08, 'cm^3/(mol*s)'), + n = 3.27, + Ea = (266.814, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: Thiophene2;H_OH +""", +) + +entry( + index = 14, + label = "H2O + C4H4S-2 <=> C4H6OS-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (83.2, 'cm^3/(mol*s)'), + n = 3.23, + Ea = (257.023, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: Thiophene3;H_OH +""", +) + +entry( + index = 15, + label = "H2O + C7H6S <=> C7H8OS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0328, 'cm^3/(mol*s)'), + n = 3.89, + Ea = (122.173, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CBS-QB3 1d-hr calc by CAC""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cd/H/Cb;H_OH +""", +) + +entry( + index = 16, + label = "H2O + C3H6S <=> C3H8OS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001012, 'cm^3/(mol*s)'), + n = 4.54, + Ea = (101.713, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cd/CsCs;H_OH +""", +) + +entry( + index = 17, + label = "H2O + C4H8-2 <=> C4H10O-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.0362e+08, 'cm^3/(mol*s)'), + n = 1.302, + Ea = (263.174, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: Cd/Nd2_Cd/H2;H_OH +""", +) + +entry( + index = 18, + label = "H2O + C4H6 <=> C4H8O", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0001096, 'cm^3/(mol*s)'), + n = 4.73, + Ea = (218.823, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 10, + shortDesc = u"""AG Vandeputte, CBS-QB3 + HO""", + longDesc = +u""" +Updated by AG Vandeputte, CBSQB3 + HO, + calculated for butadiene + H2O -> 2-butenol + +Converted to training reaction from rate rule: Cd/H/De_Cd/H2;H_OH +""", +) + +entry( + index = 19, + label = "CH4O-2 + C2H4 <=> C3H8O-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.58e-05, 'cm^3/(mol*s)'), + n = 3.97, + Ea = (329.281, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""AG Vandeputte, CBS-QB3 + HO""", + longDesc = +u""" +AG Vandeputte, calculated the rate coefficient for methanol + ethene -> propanol + +Converted to training reaction from rate rule: Cd/unsub_Cd/unsub;CH3OH +""", +) + +entry( + index = 20, + label = "H2O + C2H4OS <=> C2H6O2S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.08e-05, 'cm^3/(mol*s)'), + n = 4.64, + Ea = (135.436, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cd/CsOs;H_OH +""", +) + +entry( + index = 21, + label = "H2O + COS <=> CH2O2S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.78e-07, 'cm^3/(mol*s)'), + n = 5.4, + Ea = (188.698, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cdd/O2d;H_OH +""", +) + +entry( + index = 22, + label = "H2O + C3H4S <=> C3H6OS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1196, 'cm^3/(mol*s)'), + n = 3.75, + Ea = (122.759, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CBS-QB3 1d-hr by CAC, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cd/H/Cd;H_OH +""", +) + From 38072ecc7bfb86efcb0ecdd30c96a014509a5d57 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:36:03 -0400 Subject: [PATCH 10/68] 1,3_Insertion_RSR rules to training reactions --- .../families/1,3_Insertion_RSR/groups.py | 210 ++++----- .../families/1,3_Insertion_RSR/rules.py | 240 ----------- .../1,3_Insertion_RSR/training/dictionary.txt | 401 ++++++++++++++++++ .../1,3_Insertion_RSR/training/reactions.py | 320 ++++++++++++++ 4 files changed, 826 insertions(+), 345 deletions(-) diff --git a/input/kinetics/families/1,3_Insertion_RSR/groups.py b/input/kinetics/families/1,3_Insertion_RSR/groups.py index fed7929aab..8007276334 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/groups.py +++ b/input/kinetics/families/1,3_Insertion_RSR/groups.py @@ -10,8 +10,8 @@ template(reactants=["doublebond", "R_SR"], products=["R_singlebond_SR"], ownReverse=False) reverse = "1,2_Elimination_RSR" - reversible = True + recipe(actions=[ ['BREAK_BOND', '*3', 1, '*4'], ['CHANGE_BOND', '*1', -1, '*2'], @@ -38,9 +38,9 @@ label = "Cd_Cdd", group = """ -1 *1 Cd u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +1 *2 Cdd u0 {2,D} {3,D} +2 *1 Cd u0 {1,D} +3 [O2d,S2d] u0 {1,D} """, kinetics = None, ) @@ -942,9 +942,9 @@ label = "Od_Cdd", group = """ -1 *1 O2d u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 R!H u0 {2,D} +1 *2 Cdd u0 {2,D} {3,D} +2 *1 O2d u0 {1,D} +3 R!H u0 {1,D} """, kinetics = None, ) @@ -954,10 +954,10 @@ label = "Od_Cds", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) @@ -967,10 +967,10 @@ label = "Od_Cd/unsub", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -980,10 +980,10 @@ label = "Od_Cd/monosub", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 R!H u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 H u0 {1,S} +4 R!H u0 {1,S} """, kinetics = None, ) @@ -993,10 +993,10 @@ label = "Od_Cd/H/Nd", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -1019,10 +1019,10 @@ label = "Od_Cd/H/De", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1032,10 +1032,10 @@ label = "Od_Cd/H/Cd", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 Cd u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 H u0 {1,S} +4 Cd u0 {1,S} """, kinetics = None, ) @@ -1045,10 +1045,10 @@ label = "Od_Cd/H/Cb", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 Cb u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 H u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) @@ -1058,10 +1058,10 @@ label = "Od_Cd/disub", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 R!H u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 R!H u0 {1,S} +4 R!H u0 {1,S} """, kinetics = None, ) @@ -1071,10 +1071,10 @@ label = "Od_Cd/Nd2", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -1084,10 +1084,10 @@ label = "Od_Cd/CsCs", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 Cs u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -1097,10 +1097,10 @@ label = "Od_Cd/CsOs", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 O u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cs u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) @@ -1110,10 +1110,10 @@ label = "Od_Cd/Nd/De", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1123,10 +1123,10 @@ label = "Od_Cd/De2", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1143,9 +1143,9 @@ label = "Sd_Cdd", group = """ -1 *1 S2d u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 R!H u0 {2,D} +1 *2 Cdd u0 {2,D} {3,D} +2 *1 S2d u0 {1,D} +3 R!H u0 {1,D} """, kinetics = None, ) @@ -1155,10 +1155,10 @@ label = "Sd_Cds", group = """ -1 *1 S2d u0 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 {1,D} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) @@ -1272,9 +1272,9 @@ label = "H_SR", group = """ -1 *3 H u0 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 R u0 {2,S} +1 *4 S2s u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) @@ -1284,9 +1284,9 @@ label = "H_SH", group = """ -1 *3 H u0 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 H u0 {2,S} +1 *4 S2s u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -1296,9 +1296,9 @@ label = "H_SCs", group = """ -1 *3 H u0 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 Cs u0 {2,S} +1 *4 S2s u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -1308,12 +1308,12 @@ label = "H_SCs(HHH)", group = """ -1 *3 H u0 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 S2s u0 {1,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *3 H u0 {2,S} """, kinetics = None, ) @@ -1323,12 +1323,12 @@ label = "H_SCs(CsHH)", group = """ -1 *3 H u0 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 S2s u0 {1,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *3 H u0 {2,S} """, kinetics = None, ) @@ -1338,12 +1338,12 @@ label = "H_SCs(CsCsH)", group = """ -1 *3 H u0 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 S2s u0 {1,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 *3 H u0 {2,S} """, kinetics = None, ) @@ -1353,12 +1353,12 @@ label = "H_SCs(CsCsCs)", group = """ -1 *3 H u0 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 S2s u0 {1,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 *3 H u0 {2,S} """, kinetics = None, ) @@ -1368,9 +1368,9 @@ label = "H_SCd", group = """ -1 *3 H u0 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 Cd u0 {2,S} +1 *4 S2s u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) @@ -1380,9 +1380,9 @@ label = "R_SH", group = """ -1 *3 R!H u0 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 H u0 {2,S} +1 *4 S2s u0 {2,S} {3,S} +2 *3 R!H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/1,3_Insertion_RSR/rules.py b/input/kinetics/families/1,3_Insertion_RSR/rules.py index 3ca0a075f4..654a3f008a 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/rules.py +++ b/input/kinetics/families/1,3_Insertion_RSR/rules.py @@ -21,243 +21,3 @@ shortDesc = u"""Default""", ) -entry( - index = 101, - label = "Od_Cd/unsub;H_SH", - kinetics = ArrheniusEP( - A = (12.2, 'cm^3/(mol*s)'), - n = 3.27, - alpha = 0, - E0 = (37.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 calculations from CAC, energy from F12a""", -) - -entry( - index = 102, - label = "Od_Cd/H/Nd;H_SH", - kinetics = ArrheniusEP( - A = (306, 'cm^3/(mol*s)'), - n = 2.96, - alpha = 0, - E0 = (36.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 calculations from CAC, energy from F12a""", -) - -entry( - index = 107, - label = "Od_Cd/H/Cb;H_SH", - kinetics = ArrheniusEP( - A = (96.5, 'cm^3/(mol*s)'), - n = 2.84, - alpha = 0, - E0 = (34.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CBS-QB3 by CAC""", -) - -entry( - index = 108, - label = "Cd/unsub_Cd/unsub;H_SH", - kinetics = ArrheniusEP( - A = (0.444, 'cm^3/(mol*s)'), - n = 3.55, - alpha = 0, - E0 = (44.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 by AGV""", -) - -entry( - index = 109, - label = "Cd/H2_Cd/H/Nd;H_SH", - kinetics = ArrheniusEP( - A = (47.1, 'cm^3/(mol*s)'), - n = 3.02, - alpha = 0, - E0 = (42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 by AGV""", -) - -entry( - index = 110, - label = "Cd/H2_Cd/Cs2;H_SH", - kinetics = ArrheniusEP( - A = (46.7, 'cm^3/(mol*s)'), - n = 3.02, - alpha = 0, - E0 = (42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 by AGV""", -) - -entry( - index = 111, - label = "Cd/unsub_Cd/unsub;H_SCs(HHH)", - kinetics = ArrheniusEP( - A = (0.36, 'cm^3/(mol*s)'), - n = 3.64, - alpha = 0, - E0 = (41.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 by AGV""", -) - -entry( - index = 112, - label = "Cd/H2_Cd/H/Nd;H_SCs(HHH)", - kinetics = ArrheniusEP( - A = (2.5, 'cm^3/(mol*s)'), - n = 3.33, - alpha = 0, - E0 = (40.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 by AGV""", -) - -entry( - index = 113, - label = "Cd/H2_Cd/Cs2;H_SCs(HHH)", - kinetics = ArrheniusEP( - A = (34, 'cm^3/(mol*s)'), - n = 3.07, - alpha = 0, - E0 = (39.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 by AGV""", -) - -entry( - index = 113, - label = "Cd/H2_Cd/Cs2;H_SCs(CsCsCs)", - kinetics = ArrheniusEP( - A = (1.24, 'cm^3/(mol*s)'), - n = 3.33, - alpha = 0, - E0 = (40.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 by AGV""", -) - -entry( - index = 114, - label = "Cd/unsub_Cd/unsub;H_SCs(CsHH)", - kinetics = ArrheniusEP( - A = (0.261, 'cm^3/(mol*s)'), - n = 3.67, - alpha = 0, - E0 = (41.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 by AGV""", -) - -entry( - index = 115, - label = "Cd/H/Nd_Cd/H/Os;H_SH", - kinetics = ArrheniusEP( - A = (21700, 'cm^3/(mol*s)'), - n = 2.9, - alpha = 0, - E0 = (42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CBS-QB3 by CAC, 1dhr""", -) - -entry( - index = 116, - label = "Od_Cd/CsCs;H_SH", - kinetics = ArrheniusEP( - A = (1.65, 'cm^3/(mol*s)'), - n = 3.45, - alpha = 0, - E0 = (37.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 by CAC with 1d-hr, F12a energies""", -) - -entry( - index = 117, - label = "Od_Cd/CsOs;H_SH", - kinetics = ArrheniusEP( - A = (0.313, 'cm^3/(mol*s)'), - n = 3.56, - alpha = 0, - E0 = (38.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 by CAC with 1d-hr, F12a energies""", -) - -entry( - index = 118, - label = "Od_Cdd;H_SH", - kinetics = ArrheniusEP( - A = (6.32e-10, 'cm^3/(mol*s)'), - n = 6.38, - alpha = 0, - E0 = (47.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 by CAC with 1d-hr, F12a energies""", -) - -entry( - index = 119, - label = "Od_Cd/H/Cd;H_SH", - kinetics = ArrheniusEP( - A = (804, 'cm^3/(mol*s)'), - n = 2.64, - alpha = 0, - E0 = (36.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 1d-hr by CAC, F12a energy""", -) - diff --git a/input/kinetics/families/1,3_Insertion_RSR/training/dictionary.txt b/input/kinetics/families/1,3_Insertion_RSR/training/dictionary.txt index e69de29bb2..c89f6cd92c 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/training/dictionary.txt +++ b/input/kinetics/families/1,3_Insertion_RSR/training/dictionary.txt @@ -0,0 +1,401 @@ +H2S +1 *4 S u0 p2 c0 {2,S} {3,S} +2 *3 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH2O +1 *1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH4OS +1 *4 S u0 p2 c0 {3,S} {7,S} +2 *1 O u0 p2 c0 {3,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} + +C2H4O +1 *1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H6OS +1 *4 S u0 p2 c0 {3,S} {9,S} +2 *1 O u0 p2 c0 {3,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} + +C7H6O +1 *1 O u0 p2 c0 {8,D} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 *2 C u0 p0 c0 {1,D} {2,S} {14,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} + +C7H8OS +1 *4 S u0 p2 c0 {3,S} {17,S} +2 *1 O u0 p2 c0 {3,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {11,S} +6 C u0 p0 c0 {4,B} {9,B} {13,S} +7 C u0 p0 c0 {5,B} {8,B} {12,S} +8 C u0 p0 c0 {7,B} {9,B} {14,S} +9 C u0 p0 c0 {6,B} {8,B} {15,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 *3 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {1,S} + +C2H4 +1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C2H6S +1 *4 S u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H8S +1 *4 S u0 p2 c0 {2,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C4H8 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H10S +1 *4 S u0 p2 c0 {2,S} {15,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +CH4S +1 *4 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} + +C3H8S-2 +1 *4 S u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H10S-2 +1 *4 S u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C5H12S +1 *4 S u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *3 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C4H10S-3 +1 *4 S u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {1,S} + +C8H18S +1 *4 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +8 C u0 p0 c0 {3,S} {23,S} {24,S} {25,S} +9 *1 C u0 p0 c0 {3,S} {10,S} {26,S} {27,S} +10 *3 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} + +C2H6S-2 +1 *4 S u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} + +C4H10S-4 +1 *4 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {3,S} {10,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C3H6O +1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H8OS +1 *4 S u0 p2 c0 {4,S} {12,S} +2 O u0 p2 c0 {4,S} {13,S} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} + +C3H6O-2 +1 *1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C3H8OS-2 +1 *4 S u0 p2 c0 {3,S} {12,S} +2 *1 O u0 p2 c0 {3,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} + +C2H4O2 +1 O u0 p2 c0 {4,S} {8,S} +2 *1 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C2H6O2S +1 *4 S u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {4,S} {11,S} +3 *1 O u0 p2 c0 {4,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} + +C2H2O +1 *1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H4OS +1 *4 S u0 p2 c0 {3,S} {8,S} +2 *1 O u0 p2 c0 {3,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} + +C3H4O +1 *1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C3H6OS +1 *4 S u0 p2 c0 {3,S} {11,S} +2 *1 O u0 p2 c0 {3,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {4,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/1,3_Insertion_RSR/training/reactions.py b/input/kinetics/families/1,3_Insertion_RSR/training/reactions.py index ab911f59ca..11cb1de88e 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/training/reactions.py +++ b/input/kinetics/families/1,3_Insertion_RSR/training/reactions.py @@ -7,3 +7,323 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "H2S + CH2O <=> CH4OS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (24.4, 'cm^3/(mol*s)'), + n = 3.27, + Ea = (156.733, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 calculations from CAC, energy from F12a""", + longDesc = +u""" +Converted to training reaction from rate rule: Od_Cd/unsub;H_SH +""", +) + +entry( + index = 2, + label = "H2S + C2H4O <=> C2H6OS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (612, 'cm^3/(mol*s)'), + n = 2.96, + Ea = (152.047, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 calculations from CAC, energy from F12a""", + longDesc = +u""" +Converted to training reaction from rate rule: Od_Cd/H/Nd;H_SH +""", +) + +entry( + index = 3, + label = "H2S + C7H6O <=> C7H8OS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (193, 'cm^3/(mol*s)'), + n = 2.84, + Ea = (146.231, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CBS-QB3 by CAC""", + longDesc = +u""" +Converted to training reaction from rate rule: Od_Cd/H/Cb;H_SH +""", +) + +entry( + index = 4, + label = "H2S + C2H4 <=> C2H6S", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.776, 'cm^3/(mol*s)'), + n = 3.55, + Ea = (186.188, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 by AGV""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/unsub_Cd/unsub;H_SH +""", +) + +entry( + index = 5, + label = "H2S + C3H6 <=> C3H8S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (94.2, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (175.728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 by AGV""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H2_Cd/H/Nd;H_SH +""", +) + +entry( + index = 6, + label = "H2S + C4H8 <=> C4H10S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (93.4, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (175.728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 by AGV""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H2_Cd/Cs2;H_SH +""", +) + +entry( + index = 7, + label = "CH4S + C2H4 <=> C3H8S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.72, 'cm^3/(mol*s)'), + n = 3.64, + Ea = (172.799, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 by AGV""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/unsub_Cd/unsub;H_SCs(HHH) +""", +) + +entry( + index = 8, + label = "CH4S + C3H6 <=> C4H10S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.5, 'cm^3/(mol*s)'), + n = 3.33, + Ea = (169.034, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 by AGV""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H2_Cd/H/Nd;H_SCs(HHH) +""", +) + +entry( + index = 9, + label = "CH4S + C4H8 <=> C5H12S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (34, 'cm^3/(mol*s)'), + n = 3.07, + Ea = (166.942, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 by AGV""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H2_Cd/Cs2;H_SCs(HHH) +""", +) + +entry( + index = 10, + label = "C4H10S-3 + C4H8 <=> C8H18S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.24, 'cm^3/(mol*s)'), + n = 3.33, + Ea = (169.034, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 by AGV""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H2_Cd/Cs2;H_SCs(CsCsCs) +""", +) + +entry( + index = 11, + label = "C2H6S-2 + C2H4 <=> C4H10S-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.522, 'cm^3/(mol*s)'), + n = 3.67, + Ea = (172.799, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 by AGV""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/unsub_Cd/unsub;H_SCs(CsHH) +""", +) + +entry( + index = 12, + label = "H2S + C3H6O <=> C3H8OS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (43400, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (175.728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CBS-QB3 by CAC, 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Nd_Cd/H/Os;H_SH +""", +) + +entry( + index = 13, + label = "H2S + C3H6O-2 <=> C3H8OS-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.3, 'cm^3/(mol*s)'), + n = 3.45, + Ea = (157.988, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 by CAC with 1d-hr, F12a energies""", + longDesc = +u""" +Converted to training reaction from rate rule: Od_Cd/CsCs;H_SH +""", +) + +entry( + index = 14, + label = "H2S + C2H4O2 <=> C2H6O2S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.626, 'cm^3/(mol*s)'), + n = 3.56, + Ea = (162.716, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 by CAC with 1d-hr, F12a energies""", + longDesc = +u""" +Converted to training reaction from rate rule: Od_Cd/CsOs;H_SH +""", +) + +entry( + index = 15, + label = "H2S + C2H2O <=> C2H4OS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.264e-09, 'cm^3/(mol*s)'), + n = 6.38, + Ea = (199.075, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 by CAC with 1d-hr, F12a energies""", + longDesc = +u""" +Converted to training reaction from rate rule: Od_Cdd;H_SH +""", +) + +entry( + index = 16, + label = "H2S + C3H4O <=> C3H6OS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1608, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (154.055, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 1d-hr by CAC, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: Od_Cd/H/Cd;H_SH +""", +) + From 92b52f639e90551bf6997a85941f8da3d3bea92b Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:36:20 -0400 Subject: [PATCH 11/68] 2+2_cycloaddition_Cd rules to training reactions --- .../families/2+2_cycloaddition_Cd/groups.py | 26 +++++++++---------- .../families/2+2_cycloaddition_Cd/rules.py | 14 ---------- .../training/dictionary.txt | 26 +++++++++++++++++++ .../training/reactions.py | 19 ++++++++++++++ 4 files changed, 58 insertions(+), 27 deletions(-) diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/groups.py b/input/kinetics/families/2+2_cycloaddition_Cd/groups.py index 8699642182..cae3ca574a 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/groups.py @@ -10,8 +10,8 @@ template(reactants=["db", "doublebond"], products=["four_ring"], ownReverse=False) reverse = "Four_Ring_Cleavage_Cd" - reversible = True + recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -1401,10 +1401,10 @@ label = "mb_OC_2H", group = """ -1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *4 CO u0 {2,D} {3,S} {4,S} +2 *3 O2d u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1414,10 +1414,10 @@ label = "mb_OC_HNd", group = """ -1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *4 CO u0 {2,D} {3,S} {4,S} +2 *3 O2d u0 {1,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -1440,10 +1440,10 @@ label = "mb_OC_Nd2", group = """ -1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *4 CO u0 {2,D} {3,S} {4,S} +2 *3 O2d u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/rules.py b/input/kinetics/families/2+2_cycloaddition_Cd/rules.py index 990154acfb..00817b2885 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/rules.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/rules.py @@ -28,17 +28,3 @@ """, ) -entry( - index = 6000, - label = "db_2H;mb_OC", - kinetics = ArrheniusEP( - A = (2.33e+06, 'cm^3/(mol*s)', '*|/', 5), - n = 1.65, - alpha = 0, - E0 = (54.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, -) - diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/training/dictionary.txt b/input/kinetics/families/2+2_cycloaddition_Cd/training/dictionary.txt index e69de29bb2..f4f651613d 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/training/dictionary.txt +++ b/input/kinetics/families/2+2_cycloaddition_Cd/training/dictionary.txt @@ -0,0 +1,26 @@ +CH2O +1 *3 O u0 p2 c0 {2,D} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C2H4 +1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +C3H6O +1 *3 O u0 p2 c0 {3,S} {4,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/training/reactions.py b/input/kinetics/families/2+2_cycloaddition_Cd/training/reactions.py index 30d61cbec3..abb3697da9 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/training/reactions.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/training/reactions.py @@ -7,3 +7,22 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "CH2O + C2H4 <=> C3H6O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.66e+06, 'cm^3/(mol*s)', '*|/', 5), + n = 1.65, + Ea = (226.564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + longDesc = +u""" +Converted to training reaction from rate rule: db_2H;mb_OC +""", +) + From 6893a7bd8d277c70332d2b3f1c595306d0cb192a Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:36:35 -0400 Subject: [PATCH 12/68] 2+2_cycloaddition_CO rules to training reactions --- .../families/2+2_cycloaddition_CO/groups.py | 20 ++++----- .../families/2+2_cycloaddition_CO/rules.py | 41 ----------------- .../training/dictionary.txt | 28 ++++++++++++ .../training/reactions.py | 44 +++++++++++++++++++ 4 files changed, 82 insertions(+), 51 deletions(-) diff --git a/input/kinetics/families/2+2_cycloaddition_CO/groups.py b/input/kinetics/families/2+2_cycloaddition_CO/groups.py index a5d3e7db74..d59d71eb1f 100644 --- a/input/kinetics/families/2+2_cycloaddition_CO/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_CO/groups.py @@ -10,8 +10,8 @@ template(reactants=["CO", "doublebond"], products=["four_ring"], ownReverse=False) reverse = "Four_Ring_Cleavage_CO" - reversible = True + recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -120,12 +120,12 @@ label = "CH2CHO", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 C u1 {1,S} {5,S} {6,S} -5 H u0 {4,S} -6 H u0 {4,S} +1 *1 CO u0 {2,S} {3,D} {4,S} +2 C u1 {1,S} {5,S} {6,S} +3 *2 O2d u0 {1,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -313,9 +313,9 @@ label = "mb_CCO", group = """ -1 *3 Cd u0 {2,D} -2 *4 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +1 *4 Cdd u0 {2,D} {3,D} +2 *3 Cd u0 {1,D} +3 [O2d,S2d] u0 {1,D} """, kinetics = None, ) diff --git a/input/kinetics/families/2+2_cycloaddition_CO/rules.py b/input/kinetics/families/2+2_cycloaddition_CO/rules.py index c0de210461..9dfe23c55d 100644 --- a/input/kinetics/families/2+2_cycloaddition_CO/rules.py +++ b/input/kinetics/families/2+2_cycloaddition_CO/rules.py @@ -24,44 +24,3 @@ rank = 0, ) -entry( - index = 588, - label = "CH2CHO;mb_CO_2H", - kinetics = ArrheniusEP( - A = (0.2319, 'cm^3/(mol*s)', '*|/', 5), - n = 3.416, - alpha = 0, - E0 = (77.107, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations for the reverse of the reaction sequence *CH2-cycle(CH-CH2-O-O) => *CH2-O-O-CH=CH2 ==> CH2O + CH2CHO - -Previous RMG estimate for this reaction was an "Average of average" estimate, in addition to RMG needing -to increase the estimated Ea by ~20 kcal/mol because the barrier was not greater than the endothermicity. -This reaction was of interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => CH2O+CH2CHO. -The high-p limit kinetics were necessary to estimate a k(T,P) for this PES. - -The kinetics correspond to the reaction CH2O+CH2CHO => *CH2-cycle(CH-CH2-O-O) - -Reactant: 0 hindered rotors -TS: 0 hindered rotors were considered (the only low-frequency torisonal mode corresponded to - a hindered rotation within the cycle; MRH did not think treating this as a 1-d separable - hindered rotor was accurate) -Product: 1 hindered rotor was considered (the *CH2 torsion) - -All external symmetry numbers were set equal to one, except for CH2O which was set to two. -MRH could not find a stable geometry for *CH2-O-O-CH=CH2 at the B3LYP/6-31G(d) level (the method/basis -used in the CBS-QB3 method), it would always optimize to CH2O + CH2CHO. Furthermore, MRH did not run an -IRC for the TS, to confirm the TS would fall apart to CH2O + CH2CHO (instead of CH2-OO-CH=CH2), hence the lowest -ranking of "5" assigned to this rate coefficient. - -The k(T) was calculated from 600 - 2000 K, in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: -k(T) = 2.319e-01 * (T/1K)^3.416 * exp(-77.107 kcal/mol / RT) cm3/mol/s. -""", -) - diff --git a/input/kinetics/families/2+2_cycloaddition_CO/training/dictionary.txt b/input/kinetics/families/2+2_cycloaddition_CO/training/dictionary.txt index e69de29bb2..fa4218fda2 100644 --- a/input/kinetics/families/2+2_cycloaddition_CO/training/dictionary.txt +++ b/input/kinetics/families/2+2_cycloaddition_CO/training/dictionary.txt @@ -0,0 +1,28 @@ +CH2O +1 *4 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C2H3O +multiplicity 2 +1 *2 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C3H5O2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *4 O u0 p2 c0 {1,S} {4,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u1 p0 c0 {3,S} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/2+2_cycloaddition_CO/training/reactions.py b/input/kinetics/families/2+2_cycloaddition_CO/training/reactions.py index 67865c6ad5..1be7577cb7 100644 --- a/input/kinetics/families/2+2_cycloaddition_CO/training/reactions.py +++ b/input/kinetics/families/2+2_cycloaddition_CO/training/reactions.py @@ -7,3 +7,47 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "CH2O + C2H3O <=> C3H5O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.2319, 'cm^3/(mol*s)', '*|/', 5), + n = 3.416, + Ea = (322.616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations for the reverse of the reaction sequence *CH2-cycle(CH-CH2-O-O) => *CH2-O-O-CH=CH2 ==> CH2O + CH2CHO + +Previous RMG estimate for this reaction was an "Average of average" estimate, in addition to RMG needing +to increase the estimated Ea by ~20 kcal/mol because the barrier was not greater than the endothermicity. +This reaction was of interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => CH2O+CH2CHO. +The high-p limit kinetics were necessary to estimate a k(T,P) for this PES. + +The kinetics correspond to the reaction CH2O+CH2CHO => *CH2-cycle(CH-CH2-O-O) + +Reactant: 0 hindered rotors +TS: 0 hindered rotors were considered (the only low-frequency torisonal mode corresponded to + a hindered rotation within the cycle; MRH did not think treating this as a 1-d separable + hindered rotor was accurate) +Product: 1 hindered rotor was considered (the *CH2 torsion) + +All external symmetry numbers were set equal to one, except for CH2O which was set to two. +MRH could not find a stable geometry for *CH2-O-O-CH=CH2 at the B3LYP/6-31G(d) level (the method/basis +used in the CBS-QB3 method), it would always optimize to CH2O + CH2CHO. Furthermore, MRH did not run an +IRC for the TS, to confirm the TS would fall apart to CH2O + CH2CHO (instead of CH2-OO-CH=CH2), hence the lowest +ranking of "5" assigned to this rate coefficient. + +The k(T) was calculated from 600 - 2000 K, in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: +k(T) = 2.319e-01 * (T/1K)^3.416 * exp(-77.107 kcal/mol / RT) cm3/mol/s. + +Converted to training reaction from rate rule: CH2CHO;mb_CO_2H +""", +) + From 59a321459c1dbeac5cc4e49b602f3fb0342252b9 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:36:46 -0400 Subject: [PATCH 13/68] Birad_R_Recombination rules to training reactions --- .../families/Birad_R_Recombination/groups.py | 2 +- .../families/Birad_R_Recombination/rules.py | 42 ---------- .../training/dictionary.txt | 84 ++++++++++++------- .../training/reactions.py | 57 +++++++++++++ 4 files changed, 110 insertions(+), 75 deletions(-) diff --git a/input/kinetics/families/Birad_R_Recombination/groups.py b/input/kinetics/families/Birad_R_Recombination/groups.py index 6da6180960..10073461f9 100644 --- a/input/kinetics/families/Birad_R_Recombination/groups.py +++ b/input/kinetics/families/Birad_R_Recombination/groups.py @@ -11,8 +11,8 @@ template(reactants=["Y_rad", "Birad"], products=["YOS."], ownReverse=False) reverse = "ROS_Bond_Dissociation" - reversible = True + recipe(actions=[ ['FORM_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*1', '1'], diff --git a/input/kinetics/families/Birad_R_Recombination/rules.py b/input/kinetics/families/Birad_R_Recombination/rules.py index ae7e1ade60..9540995ab1 100644 --- a/input/kinetics/families/Birad_R_Recombination/rules.py +++ b/input/kinetics/families/Birad_R_Recombination/rules.py @@ -6,45 +6,3 @@ longDesc = u""" """ -entry( - index = 1000, - label = "Y_rad;O_birad", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - -entry( - index = 2000, - label = "Y_rad;S_birad", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - -entry( - index = 2000, - label = "Y_rad;N_R_birad", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - diff --git a/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt b/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt index 8ccc05e17f..50522bbe09 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt @@ -5,43 +5,43 @@ multiplicity 3 CH3CH2OO multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *1 O u0 p2 c0 {2,S} {4,S} -4 *2 O u1 p2 c0 {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} NO multiplicity 2 -1 *1 N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 *1 N u1 p1 c0 {1,D} SNO multiplicity 2 -1 *2 S u1 p2 c0 {2,S} -2 *1 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} +1 *2 S u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 N u0 p1 c0 {1,S} {2,D} CH3CH2O multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 *1 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 *1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} NO2_p multiplicity 2 -1 *1 N u0 p1 c0 {2,D} {3,S} -2 O u0 p2 c0 {1,D} -3 *2 O u1 p2 c0 {1,S} +1 *2 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 N u0 p1 c0 {1,S} {2,D} O multiplicity 3 @@ -49,9 +49,9 @@ multiplicity 3 NO2_r multiplicity 2 -1 O u0 p2 c0 {2,D} -2 *1 N u1 p0 c+1 {1,D} {3,S} -3 O u0 p3 c-1 {2,S} +1 O u0 p3 c-1 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 N u1 p0 c+1 {1,S} {2,D} S multiplicity 3 @@ -59,9 +59,29 @@ multiplicity 3 HNNO2 multiplicity 2 +1 O u0 p3 c-1 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 N u0 p0 c+1 {1,S} {2,D} {4,S} +4 *2 N u1 p1 c0 {3,S} {5,S} +5 H u0 p0 c0 {4,S} + +H +multiplicity 2 +1 *1 H u1 p0 c0 + +HO +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 *1 H u0 p0 c0 {1,S} + +HS +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 *1 H u0 p0 c0 {1,S} + +H2N +multiplicity 2 1 *2 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 *1 N u0 p0 c+1 {1,S} {4,S} {5,D} -4 O u0 p3 c-1 {3,S} -5 O u0 p2 c0 {3,D} +2 *1 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} diff --git a/input/kinetics/families/Birad_R_Recombination/training/reactions.py b/input/kinetics/families/Birad_R_Recombination/training/reactions.py index 4c7954a172..489d4aebe3 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/reactions.py +++ b/input/kinetics/families/Birad_R_Recombination/training/reactions.py @@ -105,3 +105,60 @@ """, ) +entry( + index = 4, + label = "H + O <=> HO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: Y_rad;O_birad +""", +) + +entry( + index = 5, + label = "H + S <=> HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: Y_rad;S_birad +""", +) + +entry( + index = 6, + label = "H + NH <=> H2N", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: Y_rad;N_R_birad +""", +) + From fc887a6485942fef9e22694eb7b73c0df807d37e Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:36:56 -0400 Subject: [PATCH 14/68] Birad_recombination rules to training reactions --- .../families/Birad_recombination/groups.py | 116 ++++++------ .../families/Birad_recombination/rules.py | 110 ------------ .../training/dictionary.txt | 165 ++++++++++++++++++ .../Birad_recombination/training/reactions.py | 129 ++++++++++++++ 4 files changed, 352 insertions(+), 168 deletions(-) diff --git a/input/kinetics/families/Birad_recombination/groups.py b/input/kinetics/families/Birad_recombination/groups.py index 76674a9d14..efcc2939e3 100644 --- a/input/kinetics/families/Birad_recombination/groups.py +++ b/input/kinetics/families/Birad_recombination/groups.py @@ -10,8 +10,8 @@ template(reactants=["Rn"], products=["Rncycle"], ownReverse=False) reverse = "Ring_Open" - reversible = True + recipe(actions=[ ['FORM_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*1', '1'], @@ -52,9 +52,9 @@ label = "R3", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} -3 *2 R!H u1 {2,[S,D]} +1 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {3,[S,D]} +2 *1 R!H u1 {1,[S,D]} +3 *2 R!H u1 {1,[S,D]} """, kinetics = None, ) @@ -64,9 +64,9 @@ label = "R3_SS", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} -3 *2 R!H u1 {2,S} +1 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {3,S} +2 *1 R!H u1 {1,S} +3 *2 R!H u1 {1,S} """, kinetics = None, ) @@ -88,10 +88,10 @@ label = "R4", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} -3 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} -4 *2 R!H u1 {3,[S,D]} +1 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {3,[S,D]} +2 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {4,[S,D]} +3 *1 R!H u1 {1,[S,D]} +4 *2 R!H u1 {2,[S,D]} """, kinetics = None, ) @@ -101,10 +101,10 @@ label = "R4_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} -3 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} -4 *2 R!H u1 {3,S} +1 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {3,S} +2 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {4,S} +3 *1 R!H u1 {1,S} +4 *2 R!H u1 {2,S} """, kinetics = None, ) @@ -153,11 +153,11 @@ label = "R5", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} -3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} -4 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {3,[S,D]} {5,[S,D]} -5 *2 R!H u1 {4,[S,D]} +1 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {3,[S,D]} +2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {4,[S,D]} +3 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {5,[S,D]} +4 *1 R!H u1 {2,[S,D]} +5 *2 R!H u1 {3,[S,D]} """, kinetics = None, ) @@ -167,11 +167,11 @@ label = "R5_SSSS", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} -4 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {3,S} {5,S} -5 *2 R!H u1 {4,S} +1 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {3,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {4,S} +3 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {5,S} +4 *1 R!H u1 {2,S} +5 *2 R!H u1 {3,S} """, kinetics = None, ) @@ -237,12 +237,12 @@ label = "R6", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} -3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} -4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {3,[S,D]} {5,[S,D]} -5 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {4,[S,D]} {6,[S,D]} -6 *2 R!H u1 {5,[S,D]} +1 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {3,[S,D]} +2 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {4,[S,D]} +3 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {5,[S,D]} +4 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {6,[S,D]} +5 *1 R!H u1 {3,[S,D]} +6 *2 R!H u1 {4,[S,D]} """, kinetics = None, ) @@ -252,12 +252,12 @@ label = "R6_SSSSS", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} -4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {3,S} {5,S} -5 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {4,S} {6,S} -6 *2 R!H u1 {5,S} +1 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {3,S} +2 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {4,S} +3 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {5,S} +4 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {6,S} +5 *1 R!H u1 {3,S} +6 *2 R!H u1 {4,S} """, kinetics = None, ) @@ -282,12 +282,12 @@ label = "R6_SSSDS", group = """ -1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} -4 *6 Cd u0 c0 {3,S} {5,D} -5 *4 Cd u0 c0 {4,D} {6,S} -6 *2 R!H u1 {5,S} +1 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {3,S} +2 *6 Cd u0 c0 {1,S} {4,D} +3 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {5,S} +4 *4 Cd u0 c0 {2,D} {6,S} +5 *1 R!H u1 {3,S} +6 *2 R!H u1 {4,S} """, kinetics = None, ) @@ -387,13 +387,13 @@ label = "R7", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} -3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} -4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {3,[S,D]} {5,[S,D]} -5 *7 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {4,[S,D]} {6,[S,D]} -6 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {5,[S,D]} {7,[S,D]} -7 *2 R!H u1 {6,[S,D]} +1 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {3,[S,D]} +2 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {4,[S,D]} +3 *7 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {5,[S,D]} +4 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {6,[S,D]} +5 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {3,[S,D]} {7,[S,D]} +6 *1 R!H u1 {4,[S,D]} +7 *2 R!H u1 {5,[S,D]} """, kinetics = None, ) @@ -403,14 +403,14 @@ label = "R8", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} -3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} -4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {3,[S,D]} {5,[S,D]} -5 *7 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {4,[S,D]} {6,[S,D]} -6 *8 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {5,[S,D]} {7,[S,D]} -7 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {6,[S,D]} {8,[S,D]} -8 *2 R!H u1 {7,[S,D]} +1 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {3,[S,D]} +2 *7 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {4,[S,D]} +3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {5,[S,D]} +4 *8 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {6,[S,D]} +5 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {3,[S,D]} {7,[S,D]} +6 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {4,[S,D]} {8,[S,D]} +7 *1 R!H u1 {5,[S,D]} +8 *2 R!H u1 {6,[S,D]} """, kinetics = None, ) diff --git a/input/kinetics/families/Birad_recombination/rules.py b/input/kinetics/families/Birad_recombination/rules.py index 696a1f877c..476b1deeba 100644 --- a/input/kinetics/families/Birad_recombination/rules.py +++ b/input/kinetics/families/Birad_recombination/rules.py @@ -21,113 +21,3 @@ shortDesc = u"""Default""", ) -entry( - index = 482, - label = "R6_SSSDS;C_rad_out_H/OneDe;Cpri_rad_out_2H", - kinetics = ArrheniusEP( - A = (2e+12, 's^-1'), - n = 0, - alpha = 0, - E0 = (1.8, 'kcal/mol', '+|-', 1), - Tmin = (550, 'K'), - Tmax = (650, 'K'), - ), - rank = 9, - shortDesc = u"""[186] Benson et al.""", - longDesc = -u""" -[186] Benson, S.W. J. Chem. Phys. 1967, 46, 4920. - -CH2=CHCH(.)CH2CH2CH(.)CH=CH2 --> 4-vinylcyclohexene. (Rxn. -c); arises from birad recombination of resonance isomer: .CH2CH=CHCH2CH2CH(.)CH=CH2 - -Data are estimated. - -***this only considers cis-cis isomer reaction*** cis-trans A prefactor is 50% of the value used here; also, on p. 4923, it is stated that cis trans rate is 5/6 of the overall rate, so maybe the k that should be used is 0.6 of the value currently in place? -Verified by Greg Magoon: Rxn. -d. also looks to be of interest here; whether the rate is high-pressure limit was not investigated, but p. 4922 says that pressures involved were low; DE0 uncertainty added; regarding temperature range, I considered dropping lower temperature limit from 550 K to 400 K (based on p. 4923), but it seems that experiments were performed at or around 600 K, so I will leave it at 550-650 K - -Note: after some preliminary confusion on my part, it looks like the existing groups are correct (the correct resonance form for the CH2 radical is taken into account with the Ypri_rad_out (i.e. Cpri_rad_out_H2)), but arguably, another, a more-specific group (C_rad_out_H2/OneDe and Cpri_rad_out_H2/OneDe) should be specified to account for delocalizing group at this site -""", -) - -entry( - index = 485, - label = "R4_SSS;C_rad_out_2H;Cpri_rad_out_2H", - kinetics = ArrheniusEP( - A = (1.62e+12, 's^-1'), - n = -0.305, - alpha = 0, - E0 = (1.98, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""[x] Sirjean et al.""", - longDesc = -u""" -[x] Sirjean, B.; Glaude, P. A.; Ruiz-Lopez, M. F.; Fournet, R.; J. Phys. Chem. A. 2006, 110, 12693-12704. -http://dx.doi.org/10.1021/jp0651081 -.CH2CH2CH2CH2CH2. -> cyclopentane (k4-1 in Scheme 5/Table 7) - -TST calculation - -Added by Greg Magoon: Stated pressure is 1 atm, but I believe they are actually calculating the high-pressure limit rate constant -""", -) - -entry( - index = 486, - label = "R5_SSSS;C_rad_out_2H;Cpri_rad_out_2H", - kinetics = ArrheniusEP( - A = (7.76e+09, 's^-1'), - n = 0.311, - alpha = 0, - E0 = (1.7, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""[x] Sirjean et al.""", - longDesc = -u""" -[x] Sirjean, B.; Glaude, P. A.; Ruiz-Lopez, M. F.; Fournet, R.; J. Phys. Chem. A. 2006, 110, 12693-12704. -http://dx.doi.org/10.1021/jp0651081 -.CH2CH2CH2CH2CH2CH2. -> cyclohexane (k5-1+k5-2 in Scheme 7/Table 10) (includes formation of both boat and chair conformations) - -TST calculation - -Added by Greg Magoon: Stated pressure is 1 atm, but I believe they are actually calculating the high-pressure limit rate constant; the rate constant added here was found my performing least squares fit for log(ktot) from 600-2000 K (where ktot is the sum of k5-1 and k5-2) - -Note: Recent experimental/RRKM study by Kiefer, Gupte, Harding, and Klippenstein (http://www.combustion.org.uk/ECM_2009/P810069.pdf) (stated uncertainty is +/- 30%) appears to agree with Sirjean et al. results, but they only report forward rate constant -""", -) - -entry( - index = 487, - label = "R6_SSSSS;C_rad_out_2H;Cpri_rad_out_2H", - kinetics = ArrheniusEP( - A = (3.21e+10, 's^-1'), - n = 0.137, - alpha = 0, - E0 = (2.12, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""[x] Sirjean et al.""", -) - -entry( - index = 488, - label = "R3_SS;S_rad;Spri_rad", - kinetics = ArrheniusEP( - A = (2.18e+16, 's^-1'), - n = 0, - alpha = 0, - E0 = (0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""A.G. Vandeputte""", -) - diff --git a/input/kinetics/families/Birad_recombination/training/dictionary.txt b/input/kinetics/families/Birad_recombination/training/dictionary.txt index e69de29bb2..4649f5c0e3 100644 --- a/input/kinetics/families/Birad_recombination/training/dictionary.txt +++ b/input/kinetics/families/Birad_recombination/training/dictionary.txt @@ -0,0 +1,165 @@ +C8H12 +multiplicity 3 +1 *3 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +4 *6 C u0 p0 c0 {2,S} {5,D} {14,S} +5 *4 C u0 p0 c0 {4,D} {7,S} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 *2 C u1 p0 c0 {5,S} {17,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +C8H12-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *6 C u0 p0 c0 {4,S} {6,D} {16,S} +6 *4 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {1,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +C4H8 +multiplicity 3 +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} + +C4H8-2 +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} + +C5H10 +multiplicity 3 +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 *2 C u1 p0 c0 {3,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {2,S} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C5H10-2 +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C6H12 +multiplicity 3 +1 *6 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 *3 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {3,S} {16,S} {18,S} +6 *1 C u1 p0 c0 {4,S} {15,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} + +C6H12-2 +1 *6 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 *3 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {3,S} {6,S} {16,S} {18,S} +6 *1 C u0 p0 c0 {4,S} {5,S} {15,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} + +CH2S2 +multiplicity 3 +1 *1 S u1 p2 c0 {3,S} +2 *2 S u1 p2 c0 {3,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CH2S2-2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 S u0 p2 c0 {1,S} {3,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/Birad_recombination/training/reactions.py b/input/kinetics/families/Birad_recombination/training/reactions.py index 0b57a3b71c..3a9b321e99 100644 --- a/input/kinetics/families/Birad_recombination/training/reactions.py +++ b/input/kinetics/families/Birad_recombination/training/reactions.py @@ -7,3 +7,132 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "C8H12 <=> C8H12-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2e+12, 's^-1'), + n = 0, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (550, 'K'), + Tmax = (650, 'K'), + ), + rank = 10, + shortDesc = u"""[186] Benson et al.""", + longDesc = +u""" +[186] Benson, S.W. J. Chem. Phys. 1967, 46, 4920. + +CH2=CHCH(.)CH2CH2CH(.)CH=CH2 --> 4-vinylcyclohexene. (Rxn. -c); arises from birad recombination of resonance isomer: .CH2CH=CHCH2CH2CH(.)CH=CH2 + +Data are estimated. + +***this only considers cis-cis isomer reaction*** cis-trans A prefactor is 50% of the value used here; also, on p. 4923, it is stated that cis trans rate is 5/6 of the overall rate, so maybe the k that should be used is 0.6 of the value currently in place? +Verified by Greg Magoon: Rxn. -d. also looks to be of interest here; whether the rate is high-pressure limit was not investigated, but p. 4922 says that pressures involved were low; DE0 uncertainty added; regarding temperature range, I considered dropping lower temperature limit from 550 K to 400 K (based on p. 4923), but it seems that experiments were performed at or around 600 K, so I will leave it at 550-650 K + +Note: after some preliminary confusion on my part, it looks like the existing groups are correct (the correct resonance form for the CH2 radical is taken into account with the Ypri_rad_out (i.e. Cpri_rad_out_H2)), but arguably, another, a more-specific group (C_rad_out_H2/OneDe and Cpri_rad_out_H2/OneDe) should be specified to account for delocalizing group at this site + +Converted to training reaction from rate rule: R6_SSSDS;C_rad_out_H/OneDe;Cpri_rad_out_2H +""", +) + +entry( + index = 2, + label = "C4H8 <=> C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.62e+12, 's^-1'), + n = -0.305, + Ea = (8.28432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""[x] Sirjean et al.""", + longDesc = +u""" +[x] Sirjean, B.; Glaude, P. A.; Ruiz-Lopez, M. F.; Fournet, R.; J. Phys. Chem. A. 2006, 110, 12693-12704. +http://dx.doi.org/10.1021/jp0651081 +.CH2CH2CH2CH2CH2. -> cyclopentane (k4-1 in Scheme 5/Table 7) + +TST calculation + +Added by Greg Magoon: Stated pressure is 1 atm, but I believe they are actually calculating the high-pressure limit rate constant + +Converted to training reaction from rate rule: R4_SSS;C_rad_out_2H;Cpri_rad_out_2H +""", +) + +entry( + index = 3, + label = "C5H10 <=> C5H10-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.76e+09, 's^-1'), + n = 0.311, + Ea = (7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""[x] Sirjean et al.""", + longDesc = +u""" +[x] Sirjean, B.; Glaude, P. A.; Ruiz-Lopez, M. F.; Fournet, R.; J. Phys. Chem. A. 2006, 110, 12693-12704. +http://dx.doi.org/10.1021/jp0651081 +.CH2CH2CH2CH2CH2CH2. -> cyclohexane (k5-1+k5-2 in Scheme 7/Table 10) (includes formation of both boat and chair conformations) + +TST calculation + +Added by Greg Magoon: Stated pressure is 1 atm, but I believe they are actually calculating the high-pressure limit rate constant; the rate constant added here was found my performing least squares fit for log(ktot) from 600-2000 K (where ktot is the sum of k5-1 and k5-2) + +Note: Recent experimental/RRKM study by Kiefer, Gupte, Harding, and Klippenstein (http://www.combustion.org.uk/ECM_2009/P810069.pdf) (stated uncertainty is +/- 30%) appears to agree with Sirjean et al. results, but they only report forward rate constant + +Converted to training reaction from rate rule: R5_SSSS;C_rad_out_2H;Cpri_rad_out_2H +""", +) + +entry( + index = 4, + label = "C6H12 <=> C6H12-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.21e+10, 's^-1'), + n = 0.137, + Ea = (8.87008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""[x] Sirjean et al.""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSSSS;C_rad_out_2H;Cpri_rad_out_2H +""", +) + +entry( + index = 5, + label = "CH2S2 <=> CH2S2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.18e+16, 's^-1'), + n = 0, + Ea = (2.9288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""A.G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: R3_SS;S_rad;Spri_rad +""", +) + From 44c608be8e1b271232d463cbd4ed16a41136dfdf Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:37:08 -0400 Subject: [PATCH 15/68] Cyclic_Ether_Formation rules to training reactions --- .../families/Cyclic_Ether_Formation/groups.py | 146 +-- .../families/Cyclic_Ether_Formation/rules.py | 555 ----------- .../training/dictionary.txt | 867 +++++++++++++++++- .../training/reactions.py | 730 ++++++++++++++- 4 files changed, 1651 insertions(+), 647 deletions(-) diff --git a/input/kinetics/families/Cyclic_Ether_Formation/groups.py b/input/kinetics/families/Cyclic_Ether_Formation/groups.py index a40895bd01..bb5b0a653f 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/groups.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/groups.py @@ -10,8 +10,8 @@ template(reactants=["RnOO"], products=["RO", "OR"], ownReverse=False) reverse = "OH+CyclicEther_Form_Alkyl-hydroperoxyl" - reversible = True + recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*2'], @@ -54,10 +54,10 @@ label = "R2OO", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,S} -3 *2 O2s u0 {2,S} {4,S} -4 *3 [O2s,S] ux {3,S} +1 *4 R!H u0 {2,S} {3,[S,D]} +2 *2 O2s u0 {1,S} {4,S} +3 *1 R!H u1 {1,[S,D]} +4 *3 [O2s,S] ux {2,S} """, kinetics = None, ) @@ -67,10 +67,10 @@ label = "R2OO_S", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cs,CO] u0 {1,S} {3,S} -3 *2 O2s u0 {2,S} {4,S} -4 *3 [O2s,S] ux {3,S} +1 *4 [Cd,Cs,CO] u0 {2,S} {3,S} +2 *2 O2s u0 {1,S} {4,S} +3 *1 R!H u1 {1,S} +4 *3 [O2s,S] ux {2,S} """, kinetics = None, ) @@ -80,10 +80,10 @@ label = "R2OO_SCO", group = """ -1 *1 R!H u1 {2,S} -2 *4 CO u0 {1,S} {3,S} -3 *2 O2s u0 {2,S} {4,S} -4 *3 [O2s,S] ux {3,S} +1 *4 CO u0 {2,S} {3,S} +2 *2 O2s u0 {1,S} {4,S} +3 *1 R!H u1 {1,S} +4 *3 [O2s,S] ux {2,S} """, kinetics = None, ) @@ -106,11 +106,11 @@ label = "R3OO", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *5 R!H u0 {2,[S,D]} {4,S} -4 *2 O2s u0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +1 *5 R!H u0 {2,[S,D]} {3,S} +2 *4 R!H u0 {1,[S,D]} {4,[S,D]} +3 *2 O2s u0 {1,S} {5,S} +4 *1 R!H u1 {2,[S,D]} +5 *3 [O2s,S] ux {3,S} """, kinetics = None, ) @@ -120,11 +120,11 @@ label = "R3OO_SS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 O2s u0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +1 *5 [Cd,Cs,CO] u0 {2,S} {3,S} +2 *4 [Cd,Cs] u0 {1,S} {4,S} +3 *2 O2s u0 {1,S} {5,S} +4 *1 R!H u1 {2,S} +5 *3 [O2s,S] ux {3,S} """, kinetics = None, ) @@ -134,11 +134,11 @@ label = "R3OO_SSCO", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *5 CO u0 {2,S} {4,S} -4 *2 O2s u0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +1 *5 CO u0 {2,S} {3,S} +2 *4 [Cd,Cs] u0 {1,S} {4,S} +3 *2 O2s u0 {1,S} {5,S} +4 *1 R!H u1 {2,S} +5 *3 [O2s,S] ux {3,S} """, kinetics = None, ) @@ -176,12 +176,12 @@ label = "R4OO", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *6 R!H u0 {2,[S,D]} {4,[S,D]} -4 *5 R!H u0 {3,[S,D]} {5,S} -5 *2 O2s u0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +1 *6 R!H u0 {2,[S,D]} {3,[S,D]} +2 *5 R!H u0 {1,[S,D]} {4,S} +3 *4 R!H u0 {1,[S,D]} {5,[S,D]} +4 *2 O2s u0 {2,S} {6,S} +5 *1 R!H u1 {3,[S,D]} +6 *3 [O2s,S] ux {4,S} """, kinetics = None, ) @@ -191,12 +191,12 @@ label = "R4OO_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O2s u0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +1 *6 [Cd,Cs,CO] u0 {2,S} {3,S} +2 *5 [Cd,Cs,CO] u0 {1,S} {4,S} +3 *4 [Cd,Cs] u0 {1,S} {5,S} +4 *2 O2s u0 {2,S} {6,S} +5 *1 R!H u1 {3,S} +6 *3 [O2s,S] ux {4,S} """, kinetics = None, ) @@ -206,12 +206,12 @@ label = "R4OO_SSSCO", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs] u0 {2,S} {4,S} -4 *5 CO u0 {3,S} {5,S} -5 *2 O2s u0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +1 *6 [Cd,Cs] u0 {2,S} {3,S} +2 *5 CO u0 {1,S} {4,S} +3 *4 [Cd,Cs] u0 {1,S} {5,S} +4 *2 O2s u0 {2,S} {6,S} +5 *1 R!H u1 {3,S} +6 *3 [O2s,S] ux {4,S} """, kinetics = None, ) @@ -281,13 +281,13 @@ label = "R5OO", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *6 R!H u0 {2,[S,D]} {4,[S,D]} -4 *7 R!H u0 {3,[S,D]} {5,[S,D]} -5 *5 R!H u0 {4,[S,D]} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +1 *7 R!H u0 {2,[S,D]} {3,[S,D]} +2 *6 R!H u0 {1,[S,D]} {4,[S,D]} +3 *5 R!H u0 {1,[S,D]} {5,S} +4 *4 R!H u0 {2,[S,D]} {6,[S,D]} +5 *2 O2s u0 {3,S} {7,S} +6 *1 R!H u1 {4,[S,D]} +7 *3 [O2s,S] ux {5,S} """, kinetics = None, ) @@ -297,13 +297,13 @@ label = "R5OO_SSSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +1 *7 [Cd,Cs,CO] u0 {2,S} {3,S} +2 *6 [Cd,Cs,CO] u0 {1,S} {4,S} +3 *5 [Cd,Cs,CO] u0 {1,S} {5,S} +4 *4 [Cd,Cs] u0 {2,S} {6,S} +5 *2 O2s u0 {3,S} {7,S} +6 *1 R!H u1 {4,S} +7 *3 [O2s,S] ux {5,S} """, kinetics = None, ) @@ -313,13 +313,13 @@ label = "R5OO_SSSSCO", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cs] u0 {1,S} {3,S} -3 *6 [Cd,Cs] u0 {2,S} {4,S} -4 *7 [Cd,Cs] u0 {3,S} {5,S} -5 *5 CO u0 {4,S} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +1 *7 [Cd,Cs] u0 {2,S} {3,S} +2 *6 [Cd,Cs] u0 {1,S} {4,S} +3 *5 CO u0 {1,S} {5,S} +4 *4 [Cd,Cs] u0 {2,S} {6,S} +5 *2 O2s u0 {3,S} {7,S} +6 *1 R!H u1 {4,S} +7 *3 [O2s,S] ux {5,S} """, kinetics = None, ) @@ -721,9 +721,9 @@ label = "OOH", group = """ -1 *2 O2s u0 {2,S} -2 *3 O2s u0 {1,S} {3,S} -3 H u0 {2,S} +1 *3 O2s u0 {2,S} {3,S} +2 *2 O2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -733,9 +733,9 @@ label = "OOR", group = """ -1 *2 O2s u0 {2,S} -2 *3 O2s u0 {1,S} {3,S} -3 R!H u0 {2,S} +1 *3 O2s u0 {2,S} {3,S} +2 *2 O2s u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Cyclic_Ether_Formation/rules.py b/input/kinetics/families/Cyclic_Ether_Formation/rules.py index 8910ce38a4..32bce90e9a 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/rules.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/rules.py @@ -20,558 +20,3 @@ rank = 0, ) -entry( - index = 813, - label = "R2OO_S;C_pri_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (3.98e+12, 's^-1', '*|/', 1.2), - n = 0, - alpha = (1.3, '', '+|-', 0.3), - E0 = (37, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 813, - label = "R2OO_S;C_pri_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (3.98e+12, 's^-1', '*|/', 1.2), - n = 0, - alpha = (1.3, '', '+|-', 0.3), - E0 = (37, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 814, - label = "R2OO_S;C_sec_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (1.38e+12, 's^-1', '*|/', 1.2), - n = 0, - alpha = (1.3, '', '+|-', 0.3), - E0 = (37, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 814, - label = "R2OO_S;C_sec_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (1.38e+12, 's^-1', '*|/', 1.2), - n = 0, - alpha = (1.3, '', '+|-', 0.3), - E0 = (37, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 815, - label = "R2OO_S;C_ter_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (3.09e+12, 's^-1', '*|/', 1.2), - n = 0, - alpha = (1.3, '', '+|-', 0.3), - E0 = (37, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 815, - label = "R2OO_S;C_ter_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (3.09e+12, 's^-1', '*|/', 1.2), - n = 0, - alpha = (1.3, '', '+|-', 0.3), - E0 = (37, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 816, - label = "R3OO_SS;C_pri_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (4.47e+11, 's^-1', '*|/', 1.74), - n = 0, - alpha = (1, '', '+|-', 0.1), - E0 = (38.2, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 816, - label = "R3OO_SS;C_pri_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (4.47e+11, 's^-1', '*|/', 1.74), - n = 0, - alpha = (1, '', '+|-', 0.1), - E0 = (38.2, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 817, - label = "R3OO_SS;C_sec_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (2.04e+11, 's^-1', '*|/', 1.74), - n = 0, - alpha = (1, '', '+|-', 0.1), - E0 = (38.2, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 817, - label = "R3OO_SS;C_sec_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (2.04e+11, 's^-1', '*|/', 1.74), - n = 0, - alpha = (1, '', '+|-', 0.1), - E0 = (38.2, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 818, - label = "R3OO_SS;C_ter_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (3.31e+11, 's^-1', '*|/', 1.74), - n = 0, - alpha = (1, '', '+|-', 0.1), - E0 = (38.2, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 818, - label = "R3OO_SS;C_ter_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (3.31e+11, 's^-1', '*|/', 1.74), - n = 0, - alpha = (1, '', '+|-', 0.1), - E0 = (38.2, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 819, - label = "R4OO_SSS;C_pri_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (5.13e+10, 's^-1', '*|/', 1.41), - n = 0, - alpha = 0, - E0 = (14.8, 'kcal/mol', '+|-', 2), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 819, - label = "R4OO_SSS;C_pri_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (5.13e+10, 's^-1', '*|/', 1.41), - n = 0, - alpha = 0, - E0 = (14.8, 'kcal/mol', '+|-', 2), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 820, - label = "R4OO_SSS;C_sec_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (3.63e+10, 's^-1', '*|/', 1.41), - n = 0, - alpha = 0, - E0 = (13, 'kcal/mol', '+|-', 2.5), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 820, - label = "R4OO_SSS;C_sec_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (3.63e+10, 's^-1', '*|/', 1.41), - n = 0, - alpha = 0, - E0 = (13, 'kcal/mol', '+|-', 2.5), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 821, - label = "R4OO_SSS;C_ter_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (2.57e+10, 's^-1', '*|/', 1.41), - n = 0, - alpha = 0, - E0 = (11.5, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 821, - label = "R4OO_SSS;C_ter_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (2.57e+10, 's^-1', '*|/', 1.41), - n = 0, - alpha = 0, - E0 = (11.5, 'kcal/mol', '+|-', 3), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", -) - -entry( - index = 822, - label = "R2OO_S;Cs_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (6e+11, 's^-1'), - n = 0, - alpha = 0, - E0 = (22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 822, - label = "R2OO_S;Cs_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (6e+11, 's^-1'), - n = 0, - alpha = 0, - E0 = (22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 823, - label = "R3OO_SS;Cs_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (7.5e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (15.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 823, - label = "R3OO_SS;Cs_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (7.5e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (15.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 824, - label = "R4OO_SSS;Cs_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (9.38e+09, 's^-1'), - n = 0, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 824, - label = "R4OO_SSS;Cs_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (9.38e+09, 's^-1'), - n = 0, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 825, - label = "R5OO_SSSS;Cs_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (1.17e+09, 's^-1'), - n = 0, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 825, - label = "R5OO_SSSS;Cs_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (1.17e+09, 's^-1'), - n = 0, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", -) - -entry( - index = 826, - label = "R5OO_SSSSCO;Cs_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (1.27e+08, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (18.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", -) - -entry( - index = 826, - label = "R5OO_SSSSCO;Cs_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (1.27e+08, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (18.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", -) - -entry( - index = 827, - label = "R2OO_SCO;Cs_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (6.92e+15, 's^-1'), - n = -0.53, - alpha = 0, - E0 = (24.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", -) - -entry( - index = 827, - label = "R2OO_SCO;Cs_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (6.92e+15, 's^-1'), - n = -0.53, - alpha = 0, - E0 = (24.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", -) - -entry( - index = 828, - label = "R4OO_SSSCO;Cs_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (1.27e+08, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (18.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Estimate (Same as 5 memebered ring)""", -) - -entry( - index = 828, - label = "R4OO_SSSCO;Cs_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (1.27e+08, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (18.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Estimate (Same as 5 memebered ring)""", -) - -entry( - index = 829, - label = "R3OO_SSCO;Cs_rad_intra;OOH", - kinetics = ArrheniusEP( - A = (1.27e+08, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (18.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Estimate (Same as 5 memebered ring)""", -) - -entry( - index = 829, - label = "R3OO_SSCO;Cs_rad_intra;OOR", - kinetics = ArrheniusEP( - A = (1.27e+08, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (18.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Estimate (Same as 5 memebered ring)""", -) - -entry( - index = 830, - label = "R2OO_S;C_pri_rad_intra;OOJ", - kinetics = ArrheniusEP( - A = (1.62e+09, 's^-1'), - n = 1.1, - alpha = 0, - E0 = (31.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - -entry( - index = 831, - label = "R2OO_S;C_pri_rad_intra;OOJ", - kinetics = ArrheniusEP( - A = (1.61e+09, 's^-1'), - n = 1.09, - alpha = 0, - E0 = (29.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - -entry( - index = 832, - label = "R2OO_S;C_rad/H/NonDeC_intra;OOJ", - kinetics = ArrheniusEP( - A = (3.27e+09, 's^-1'), - n = 1.06, - alpha = 0, - E0 = (31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - diff --git a/input/kinetics/families/Cyclic_Ether_Formation/training/dictionary.txt b/input/kinetics/families/Cyclic_Ether_Formation/training/dictionary.txt index 3365ddae4c..a5ae199cdb 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/training/dictionary.txt +++ b/input/kinetics/families/Cyclic_Ether_Formation/training/dictionary.txt @@ -1,24 +1,863 @@ C2H3O3 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {5,D} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 *2 O u0 p2 c0 {1,S} {4,S} -4 *3 O u0 p2 c0 {3,S} {8,S} -5 O u0 p2 c0 {1,D} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *3 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {4,D} +4 *4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} C2H2O2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {4,D} -3 *2 O u0 p2 c0 {1,S} {2,S} -4 O u0 p2 c0 {2,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *4 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} OH multiplicity 2 1 *3 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} +C3H5O2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *3 O u0 p2 c0 {1,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u1 p0 c0 {3,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +C3H4O +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C4H7O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *1 C u1 p0 c0 {4,S} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +CH3O +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C4H7O2-2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *3 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 *1 C u1 p0 c0 {3,S} {4,S} {10,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} + +C4H6O +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C5H9O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {2,S} {6,S} {7,D} +6 *1 C u1 p0 c0 {3,S} {5,S} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C6H11O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {3,S} {4,S} {7,S} +7 *4 C u0 p0 c0 {2,S} {6,S} {8,D} +8 C u0 p0 c0 {7,D} {18,S} {19,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C5H8O +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *4 C u0 p0 c0 {1,S} {2,S} {6,D} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C5H9O2-2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 O u0 p2 c0 {1,S} {16,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {3,S} {4,S} {6,S} +6 *4 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} + +C5H7O2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *3 O u0 p2 c0 {1,S} {14,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,D} +4 *5 C u0 p0 c0 {1,S} {3,S} {7,D} +5 *1 C u1 p0 c0 {3,S} {8,S} {9,S} +6 C u0 p0 c0 {3,D} {12,S} {13,S} +7 C u0 p0 c0 {4,D} {10,S} {11,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} + +C5H6O +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {5,D} +4 *5 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C6H9O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,D} +5 *5 C u0 p0 c0 {2,S} {4,S} {8,D} +6 *1 C u1 p0 c0 {4,S} {12,S} {13,S} +7 C u0 p0 c0 {4,D} {16,S} {17,S} +8 C u0 p0 c0 {5,D} {14,S} {15,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +C6H9O2-2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 O u0 p2 c0 {1,S} {17,S} +3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,D} +5 *5 C u0 p0 c0 {1,S} {4,S} {8,D} +6 *1 C u1 p0 c0 {3,S} {4,S} {12,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 C u0 p0 c0 {5,D} {13,S} {14,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {2,S} + +C6H8O +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *5 C u0 p0 c0 {1,S} {4,S} {7,D} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {12,S} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C7H11O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {6,S} +3 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,D} +6 *5 C u0 p0 c0 {2,S} {5,S} {9,D} +7 *1 C u1 p0 c0 {3,S} {5,S} {16,S} +8 C u0 p0 c0 {5,D} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {17,S} {18,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +C8H13O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {8,S} +3 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {3,S} {4,S} {7,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {9,D} +8 *5 C u0 p0 c0 {2,S} {7,S} {10,D} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {20,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} + +C7H10O +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {2,S} {6,S} {7,D} +6 *5 C u0 p0 c0 {1,S} {5,S} {8,D} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 C u0 p0 c0 {6,D} {17,S} {18,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C7H11O2-2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {7,S} +2 *3 O u0 p2 c0 {1,S} {20,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *1 C u1 p0 c0 {3,S} {4,S} {6,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {8,D} +7 *5 C u0 p0 c0 {1,S} {6,S} {9,D} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 C u0 p0 c0 {7,D} {16,S} {17,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {2,S} + +C8H11O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {6,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {9,D} +5 *4 C u0 p0 c0 {4,S} {7,S} {8,D} +6 *5 C u0 p0 c0 {2,S} {4,S} {10,D} +7 *1 C u1 p0 c0 {5,S} {14,S} {15,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 C u0 p0 c0 {4,D} {20,S} {21,S} +10 C u0 p0 c0 {6,D} {16,S} {17,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C7H8O +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {6,D} +4 *6 C u0 p0 c0 {3,S} {5,S} {7,D} +5 *5 C u0 p0 c0 {1,S} {4,S} {8,D} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 C u0 p0 c0 {4,D} {11,S} {12,S} +8 C u0 p0 c0 {5,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C7H9O2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 O u0 p2 c0 {1,S} {18,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {8,D} +4 *4 C u0 p0 c0 {3,S} {6,S} {7,D} +5 *5 C u0 p0 c0 {1,S} {3,S} {9,D} +6 *1 C u1 p0 c0 {4,S} {10,S} {11,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 C u0 p0 c0 {3,D} {16,S} {17,S} +9 C u0 p0 c0 {5,D} {12,S} {13,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {2,S} + +C9H13O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *6 C u0 p0 c0 {6,S} {7,S} {9,D} +6 *4 C u0 p0 c0 {5,S} {8,S} {10,D} +7 *5 C u0 p0 c0 {2,S} {5,S} {11,D} +8 *1 C u1 p0 c0 {3,S} {6,S} {18,S} +9 C u0 p0 c0 {5,D} {19,S} {20,S} +10 C u0 p0 c0 {6,D} {21,S} {22,S} +11 C u0 p0 c0 {7,D} {23,S} {24,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C8H10O +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {7,D} +5 *6 C u0 p0 c0 {4,S} {6,S} {8,D} +6 *5 C u0 p0 c0 {1,S} {5,S} {9,D} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {16,S} {17,S} +9 C u0 p0 c0 {6,D} {14,S} {15,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C8H11O2-2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 O u0 p2 c0 {1,S} {21,S} +3 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {9,D} +5 *4 C u0 p0 c0 {4,S} {7,S} {8,D} +6 *5 C u0 p0 c0 {1,S} {4,S} {10,D} +7 *1 C u1 p0 c0 {3,S} {5,S} {14,S} +8 C u0 p0 c0 {5,D} {17,S} {18,S} +9 C u0 p0 c0 {4,D} {19,S} {20,S} +10 C u0 p0 c0 {6,D} {15,S} {16,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {2,S} + +C10H15O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {9,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 *1 C u1 p0 c0 {3,S} {4,S} {7,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {10,D} +8 *6 C u0 p0 c0 {7,S} {9,S} {11,D} +9 *5 C u0 p0 c0 {2,S} {8,S} {12,D} +10 C u0 p0 c0 {7,D} {22,S} {23,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {9,D} {24,S} {25,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} + +C9H12O +1 *2 O u0 p2 c0 {2,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *4 C u0 p0 c0 {2,S} {6,S} {8,D} +6 *6 C u0 p0 c0 {5,S} {7,S} {9,D} +7 *5 C u0 p0 c0 {1,S} {6,S} {10,D} +8 C u0 p0 c0 {5,D} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {17,S} {18,S} +10 C u0 p0 c0 {7,D} {21,S} {22,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} + +C9H13O2-2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {8,S} +2 *3 O u0 p2 c0 {1,S} {24,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {3,S} {4,S} {6,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,D} +7 *6 C u0 p0 c0 {6,S} {8,S} {9,D} +8 *5 C u0 p0 c0 {1,S} {7,S} {11,D} +9 C u0 p0 c0 {7,D} {20,S} {21,S} +10 C u0 p0 c0 {6,D} {22,S} {23,S} +11 C u0 p0 c0 {8,D} {18,S} {19,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {2,S} + +C9H11O2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 O u0 p2 c0 {1,S} {22,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {10,D} +4 *7 C u0 p0 c0 {3,S} {6,S} {9,D} +5 *4 C u0 p0 c0 {3,S} {7,S} {8,D} +6 *5 C u0 p0 c0 {1,S} {4,S} {11,D} +7 *1 C u1 p0 c0 {5,S} {12,S} {13,S} +8 C u0 p0 c0 {5,D} {14,S} {15,S} +9 C u0 p0 c0 {4,D} {16,S} {17,S} +10 C u0 p0 c0 {3,D} {18,S} {19,S} +11 C u0 p0 c0 {6,D} {20,S} {21,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {2,S} + +C9H10O +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {7,D} +4 *6 C u0 p0 c0 {3,S} {5,S} {9,D} +5 *7 C u0 p0 c0 {4,S} {6,S} {8,D} +6 *5 C u0 p0 c0 {1,S} {5,S} {10,D} +7 C u0 p0 c0 {3,D} {13,S} {14,S} +8 C u0 p0 c0 {5,D} {15,S} {16,S} +9 C u0 p0 c0 {4,D} {17,S} {18,S} +10 C u0 p0 c0 {6,D} {19,S} {20,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H13O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {11,D} +5 *7 C u0 p0 c0 {4,S} {7,S} {9,D} +6 *4 C u0 p0 c0 {4,S} {8,S} {10,D} +7 *5 C u0 p0 c0 {2,S} {5,S} {12,D} +8 *1 C u1 p0 c0 {6,S} {16,S} {17,S} +9 C u0 p0 c0 {5,D} {20,S} {21,S} +10 C u0 p0 c0 {6,D} {22,S} {23,S} +11 C u0 p0 c0 {4,D} {24,S} {25,S} +12 C u0 p0 c0 {7,D} {18,S} {19,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} + +C9H11O3 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {8,D} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {6,S} {7,S} {11,D} +6 *7 C u0 p0 c0 {5,S} {8,S} {10,D} +7 *4 C u0 p0 c0 {5,S} {9,S} {12,D} +8 *5 C u0 p0 c0 {2,S} {3,D} {6,S} +9 *1 C u1 p0 c0 {7,S} {16,S} {17,S} +10 C u0 p0 c0 {6,D} {18,S} {19,S} +11 C u0 p0 c0 {5,D} {20,S} {21,S} +12 C u0 p0 c0 {7,D} {22,S} {23,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {12,S} + +C8H8O2 +1 *2 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {7,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {8,D} +5 *6 C u0 p0 c0 {4,S} {6,S} {9,D} +6 *7 C u0 p0 c0 {5,S} {7,S} {10,D} +7 *5 C u0 p0 c0 {1,S} {2,D} {6,S} +8 C u0 p0 c0 {4,D} {13,S} {14,S} +9 C u0 p0 c0 {5,D} {15,S} {16,S} +10 C u0 p0 c0 {6,D} {17,S} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} + +C8H9O3 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {7,S} +2 *3 O u0 p2 c0 {1,S} {20,S} +3 O u0 p2 c0 {7,D} +4 *6 C u0 p0 c0 {5,S} {6,S} {10,D} +5 *7 C u0 p0 c0 {4,S} {7,S} {11,D} +6 *4 C u0 p0 c0 {4,S} {8,S} {9,D} +7 *5 C u0 p0 c0 {1,S} {3,D} {5,S} +8 *1 C u1 p0 c0 {6,S} {12,S} {13,S} +9 C u0 p0 c0 {6,D} {14,S} {15,S} +10 C u0 p0 c0 {4,D} {16,S} {17,S} +11 C u0 p0 c0 {5,D} {18,S} {19,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {2,S} + +C3H5O3 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {2,S} {3,D} {6,S} +6 *1 C u1 p0 c0 {5,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +C7H9O3 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {7,S} +3 O u0 p2 c0 {7,D} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 *6 C u0 p0 c0 {6,S} {7,S} {9,D} +6 *4 C u0 p0 c0 {5,S} {8,S} {10,D} +7 *5 C u0 p0 c0 {2,S} {3,D} {5,S} +8 *1 C u1 p0 c0 {6,S} {14,S} {15,S} +9 C u0 p0 c0 {5,D} {16,S} {17,S} +10 C u0 p0 c0 {6,D} {18,S} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C6H6O2 +1 *2 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {6,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {7,D} +5 *6 C u0 p0 c0 {4,S} {6,S} {8,D} +6 *5 C u0 p0 c0 {1,S} {2,D} {5,S} +7 C u0 p0 c0 {4,D} {11,S} {12,S} +8 C u0 p0 c0 {5,D} {13,S} {14,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} + +C6H7O3 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *3 O u0 p2 c0 {1,S} {16,S} +3 O u0 p2 c0 {6,D} +4 *6 C u0 p0 c0 {5,S} {6,S} {8,D} +5 *4 C u0 p0 c0 {4,S} {7,S} {9,D} +6 *5 C u0 p0 c0 {1,S} {3,D} {4,S} +7 *1 C u1 p0 c0 {5,S} {10,S} {11,S} +8 C u0 p0 c0 {4,D} {12,S} {13,S} +9 C u0 p0 c0 {5,D} {14,S} {15,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {2,S} + +C4H5O3 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 O u0 p2 c0 {1,S} {12,S} +3 O u0 p2 c0 {5,D} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,D} +5 *5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 *1 C u1 p0 c0 {4,S} {8,S} {9,S} +7 C u0 p0 c0 {4,D} {10,S} {11,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {2,S} + +C4H4O2 +1 *2 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 *5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} + +C5H7O3 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {6,D} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,D} +6 *5 C u0 p0 c0 {2,S} {3,D} {5,S} +7 *1 C u1 p0 c0 {5,S} {12,S} {13,S} +8 C u0 p0 c0 {5,D} {14,S} {15,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} + +C3H4O2 +multiplicity 3 +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u1 p0 c0 {3,S} {6,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +O +multiplicity 3 +1 *3 O u2 p2 c0 + +C4H6O2 +multiplicity 3 +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {10,S} +5 *4 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/families/Cyclic_Ether_Formation/training/reactions.py b/input/kinetics/families/Cyclic_Ether_Formation/training/reactions.py index cfee53a04c..8154f5fe87 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/training/reactions.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/training/reactions.py @@ -18,12 +18,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'J. W. Allen'", "'C. F. Goldsmith'", "'W. H. Green'"], + authors = [""'J. W. Allen'"", ""'C. F. Goldsmith'"", ""'W. H. Green'""], title = 'Automatic Estimation of Pressure-Dependent Rate Coefficients', - journal = "'Phys. Chem. Chem. Phys.'", - volume = "'???'", - pages = """'???-???'""", - year = "'2011 (accepted)'", + journal = ""'Phys. Chem. Chem. Phys.'"", + volume = ""'???'"", + pages = ""'???-???'"", + year = ""'2011 (accepted)'"", ), referenceType = "theory", rank = 10, @@ -36,3 +36,723 @@ """, ) +entry( + index = 1, + label = "C3H5O2 <=> C3H4O + OH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.96e+12, 's^-1', '*|/', 1.2), + n = 0, + Ea = (45.6433, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_S;C_pri_rad_intra;OOH +""", +) + +entry( + index = 2, + label = "C4H7O2 <=> C3H4O + CH3O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.96e+12, 's^-1', '*|/', 1.2), + n = 0, + Ea = (63.953, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_S;C_pri_rad_intra;OOR +""", +) + +entry( + index = 3, + label = "C4H7O2-2 <=> C4H6O + OH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.38e+12, 's^-1', '*|/', 1.2), + n = 0, + Ea = (45.6433, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_S;C_sec_rad_intra;OOH +""", +) + +entry( + index = 4, + label = "C5H9O2 <=> C4H6O + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.38e+12, 's^-1', '*|/', 1.2), + n = 0, + Ea = (63.953, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_S;C_sec_rad_intra;OOR +""", +) + +entry( + index = 5, + label = "C6H11O2 <=> C5H8O + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.09e+12, 's^-1', '*|/', 1.2), + n = 0, + Ea = (63.953, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_S;C_ter_rad_intra;OOR +""", +) + +entry( + index = 6, + label = "C5H9O2-2 <=> C5H8O + OH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.09e+12, 's^-1', '*|/', 1.2), + n = 0, + Ea = (45.6433, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_S;C_ter_rad_intra;OOH +""", +) + +entry( + index = 7, + label = "C5H7O2 <=> C5H6O + OH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.94e+11, 's^-1', '*|/', 1.74), + n = 0, + Ea = (75.8559, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R3OO_SS;C_pri_rad_intra;OOH +""", +) + +entry( + index = 8, + label = "C6H9O2 <=> C5H6O + CH3O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.94e+11, 's^-1', '*|/', 1.74), + n = 0, + Ea = (89.9403, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R3OO_SS;C_pri_rad_intra;OOR +""", +) + +entry( + index = 9, + label = "C6H9O2-2 <=> C6H8O + OH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.04e+11, 's^-1', '*|/', 1.74), + n = 0, + Ea = (75.8559, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R3OO_SS;C_sec_rad_intra;OOH +""", +) + +entry( + index = 10, + label = "C7H11O2 <=> C6H8O + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.04e+11, 's^-1', '*|/', 1.74), + n = 0, + Ea = (89.9403, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R3OO_SS;C_sec_rad_intra;OOR +""", +) + +entry( + index = 11, + label = "C8H13O2 <=> C7H10O + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.31e+11, 's^-1', '*|/', 1.74), + n = 0, + Ea = (89.9403, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R3OO_SS;C_ter_rad_intra;OOR +""", +) + +entry( + index = 12, + label = "C7H11O2-2 <=> C7H10O + OH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.31e+11, 's^-1', '*|/', 1.74), + n = 0, + Ea = (75.8559, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R3OO_SS;C_ter_rad_intra;OOH +""", +) + +entry( + index = 13, + label = "C8H11O2 <=> C7H8O + CH3O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.026e+11, 's^-1', '*|/', 1.41), + n = 0, + Ea = (61.9232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R4OO_SSS;C_pri_rad_intra;OOR +""", +) + +entry( + index = 14, + label = "C7H9O2 <=> C7H8O + OH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.026e+11, 's^-1', '*|/', 1.41), + n = 0, + Ea = (61.9232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R4OO_SSS;C_pri_rad_intra;OOH +""", +) + +entry( + index = 15, + label = "C9H13O2 <=> C8H10O + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.63e+10, 's^-1', '*|/', 1.41), + n = 0, + Ea = (54.392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R4OO_SSS;C_sec_rad_intra;OOR +""", +) + +entry( + index = 16, + label = "C8H11O2-2 <=> C8H10O + OH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.63e+10, 's^-1', '*|/', 1.41), + n = 0, + Ea = (54.392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R4OO_SSS;C_sec_rad_intra;OOH +""", +) + +entry( + index = 17, + label = "C10H15O2 <=> C9H12O + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.57e+10, 's^-1', '*|/', 1.41), + n = 0, + Ea = (48.116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R4OO_SSS;C_ter_rad_intra;OOR +""", +) + +entry( + index = 18, + label = "C9H13O2-2 <=> C9H12O + OH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.57e+10, 's^-1', '*|/', 1.41), + n = 0, + Ea = (48.116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", + longDesc = +u""" +Converted to training reaction from rate rule: R4OO_SSS;C_ter_rad_intra;OOH +""", +) + +entry( + index = 19, + label = "C4H7O2 <=> C3H4O + CH3O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.2e+12, 's^-1'), + n = 0, + Ea = (92.048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_S;Cs_rad_intra;OOR +""", +) + +entry( + index = 20, + label = "C3H5O2 <=> C3H4O + OH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.2e+12, 's^-1'), + n = 0, + Ea = (92.048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_S;Cs_rad_intra;OOH +""", +) + +entry( + index = 21, + label = "C6H9O2 <=> C5H6O + CH3O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.5e+11, 's^-1'), + n = 0, + Ea = (63.806, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" +Converted to training reaction from rate rule: R3OO_SS;Cs_rad_intra;OOR +""", +) + +entry( + index = 22, + label = "C5H7O2 <=> C5H6O + OH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.5e+11, 's^-1'), + n = 0, + Ea = (63.806, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" +Converted to training reaction from rate rule: R3OO_SS;Cs_rad_intra;OOH +""", +) + +entry( + index = 23, + label = "C8H11O2 <=> C7H8O + CH3O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.876e+10, 's^-1'), + n = 0, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" +Converted to training reaction from rate rule: R4OO_SSS;Cs_rad_intra;OOR +""", +) + +entry( + index = 24, + label = "C7H9O2 <=> C7H8O + OH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.876e+10, 's^-1'), + n = 0, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" +Converted to training reaction from rate rule: R4OO_SSS;Cs_rad_intra;OOH +""", +) + +entry( + index = 25, + label = "C9H11O2 <=> C9H10O + OH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.34e+09, 's^-1'), + n = 0, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" +Converted to training reaction from rate rule: R5OO_SSSS;Cs_rad_intra;OOH +""", +) + +entry( + index = 26, + label = "C10H13O2 <=> C9H10O + CH3O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.34e+09, 's^-1'), + n = 0, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" +Converted to training reaction from rate rule: R5OO_SSSS;Cs_rad_intra;OOR +""", +) + +entry( + index = 27, + label = "C9H11O3 <=> C8H8O2 + CH3O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.54e+08, 's^-1'), + n = 0.77, + Ea = (78.3663, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", + longDesc = +u""" +Converted to training reaction from rate rule: R5OO_SSSSCO;Cs_rad_intra;OOR +""", +) + +entry( + index = 28, + label = "C8H9O3 <=> C8H8O2 + OH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.54e+08, 's^-1'), + n = 0.77, + Ea = (78.3663, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", + longDesc = +u""" +Converted to training reaction from rate rule: R5OO_SSSSCO;Cs_rad_intra;OOH +""", +) + +entry( + index = 29, + label = "C3H5O3 <=> C2H2O2 + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.92e+15, 's^-1'), + n = -0.53, + Ea = (101.839, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_SCO;Cs_rad_intra;OOR +""", +) + +entry( + index = 30, + label = "C2H3O3 <=> C2H2O2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.92e+15, 's^-1'), + n = -0.53, + Ea = (101.839, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_SCO;Cs_rad_intra;OOH +""", +) + +entry( + index = 31, + label = "C7H9O3 <=> C6H6O2 + CH3O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.54e+08, 's^-1'), + n = 0.77, + Ea = (78.3663, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Estimate (Same as 5 memebered ring)""", + longDesc = +u""" +Converted to training reaction from rate rule: R4OO_SSSCO;Cs_rad_intra;OOR +""", +) + +entry( + index = 32, + label = "C6H7O3 <=> C6H6O2 + OH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.54e+08, 's^-1'), + n = 0.77, + Ea = (78.3663, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Estimate (Same as 5 memebered ring)""", + longDesc = +u""" +Converted to training reaction from rate rule: R4OO_SSSCO;Cs_rad_intra;OOH +""", +) + +entry( + index = 33, + label = "C4H5O3 <=> C4H4O2 + OH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.54e+08, 's^-1'), + n = 0.77, + Ea = (78.3663, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Estimate (Same as 5 memebered ring)""", + longDesc = +u""" +Converted to training reaction from rate rule: R3OO_SSCO;Cs_rad_intra;OOH +""", +) + +entry( + index = 34, + label = "C5H7O3 <=> C4H4O2 + CH3O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.54e+08, 's^-1'), + n = 0.77, + Ea = (78.3663, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Estimate (Same as 5 memebered ring)""", + longDesc = +u""" +Converted to training reaction from rate rule: R3OO_SSCO;Cs_rad_intra;OOR +""", +) + +entry( + index = 35, + label = "C3H4O2 <=> C3H4O + O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.24e+09, 's^-1'), + n = 1.1, + Ea = (133.47, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_S;C_pri_rad_intra;OOJ +""", +) + +entry( + index = 36, + label = "C4H6O2 <=> C4H6O + O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.27e+09, 's^-1'), + n = 1.06, + Ea = (129.704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_S;C_rad/H/NonDeC_intra;OOJ +""", +) + From fc26b0d00c7445ea6782ff17b58ce10f1143f37d Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:37:20 -0400 Subject: [PATCH 16/68] Diels_alder_addition rules to training reactions --- .../families/Diels_alder_addition/groups.py | 134 ++-- .../families/Diels_alder_addition/rules.py | 566 --------------- .../training/dictionary.txt | 664 ++++++++++++++++++ .../training/reactions.py | 461 ++++++++++++ 4 files changed, 1192 insertions(+), 633 deletions(-) diff --git a/input/kinetics/families/Diels_alder_addition/groups.py b/input/kinetics/families/Diels_alder_addition/groups.py index a2782fabe1..0ac9d7d66c 100644 --- a/input/kinetics/families/Diels_alder_addition/groups.py +++ b/input/kinetics/families/Diels_alder_addition/groups.py @@ -10,8 +10,8 @@ template(reactants=["{ene,yne}", "diene_out"], products=["Six_Ring"], ownReverse=False) reverse = "Retro_Diels_Alder_Addition" - reversible = True + recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -26,10 +26,10 @@ label = "diene_out", group = """ -1 *3 Cd u0 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} +1 *4 Cd u0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} +4 *6 Cd u0 {2,D} """, kinetics = None, ) @@ -57,13 +57,13 @@ label = "diene_5ring_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {6,S} {7,S} -5 *7 R u0 {1,S} -6 *8 C u0 {1,S} {4,S} -7 *9 R u0 {4,S} +1 *3 Cd u0 {3,S} {4,D} {6,S} +2 *6 Cd u0 {3,S} {5,D} {7,S} +3 *8 C u0 {1,S} {2,S} +4 *4 Cd u0 {1,D} {5,S} +5 *5 Cd u0 {2,D} {4,S} +6 *7 R u0 {1,S} +7 *9 R u0 {2,S} """, kinetics = None, ) @@ -105,13 +105,13 @@ label = "diene_5ring_Nd_Nd_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {6,S} {7,S} -5 *7 [Cs,O,S] u0 {1,S} -6 *8 C u0 {1,S} {4,S} -7 *9 [Cs,O,S] u0 {4,S} +1 *3 Cd u0 {3,S} {4,D} {6,S} +2 *6 Cd u0 {3,S} {5,D} {7,S} +3 *8 C u0 {1,S} {2,S} +4 *4 Cd u0 {1,D} {5,S} +5 *5 Cd u0 {2,D} {4,S} +6 *7 [Cs,O,S] u0 {1,S} +7 *9 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -121,14 +121,14 @@ label = "diene_unsub_unsub_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} +1 *3 Cd u0 {3,D} {5,S} {6,S} +2 *6 Cd u0 {4,D} {7,S} {8,S} +3 *4 Cd u0 {1,D} {4,S} +4 *5 Cd u0 {2,D} {3,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 H u0 {4,S} -8 H u0 {4,S} +7 H u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) @@ -138,14 +138,14 @@ label = "diene_unsub_monosub_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} +1 *3 Cd u0 {3,D} {5,S} {6,S} +2 *6 Cd u0 {4,D} {7,S} {8,S} +3 *4 Cd u0 {1,D} {4,S} +4 *5 Cd u0 {2,D} {3,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 H u0 {4,S} -8 R!H u0 {4,S} +7 H u0 {2,S} +8 R!H u0 {2,S} """, kinetics = None, ) @@ -189,14 +189,14 @@ label = "diene_unsub_disub_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} +1 *3 Cd u0 {3,D} {5,S} {6,S} +2 *6 Cd u0 {4,D} {7,S} {8,S} +3 *4 Cd u0 {1,D} {4,S} +4 *5 Cd u0 {2,D} {3,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 R!H u0 {4,S} -8 R!H u0 {4,S} +7 R!H u0 {2,S} +8 R!H u0 {2,S} """, kinetics = None, ) @@ -257,14 +257,14 @@ label = "diene_monosub_monosub_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} +1 *3 Cd u0 {3,D} {5,S} {6,S} +2 *6 Cd u0 {4,D} {7,S} {8,S} +3 *4 Cd u0 {1,D} {4,S} +4 *5 Cd u0 {2,D} {3,S} 5 H u0 {1,S} 6 *7 R!H u0 {1,S} -7 *8 R!H u0 {4,S} -8 H u0 {4,S} +7 *8 R!H u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) @@ -274,14 +274,14 @@ label = "diene_monosubNd_monosubNd_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} +1 *3 Cd u0 {3,D} {5,S} {6,S} +2 *6 Cd u0 {4,D} {7,S} {8,S} +3 *4 Cd u0 {1,D} {4,S} +4 *5 Cd u0 {2,D} {3,S} 5 H u0 {1,S} 6 *7 [Cs,O,S] u0 {1,S} -7 *8 [Cs,O,S] u0 {4,S} -8 H u0 {4,S} +7 *8 [Cs,O,S] u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) @@ -325,14 +325,14 @@ label = "diene_monosub_disub_out", group = """ -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} +1 *3 Cd u0 {3,D} {5,S} {6,S} +2 *6 Cd u0 {4,D} {7,S} {8,S} +3 *4 Cd u0 {1,D} {4,S} +4 *5 Cd u0 {2,D} {3,S} 5 H u0 {1,S} 6 *7 R!H u0 {1,S} -7 *8 R!H u0 {4,S} -8 *9 R!H u0 {4,S} +7 *8 R!H u0 {2,S} +8 *9 R!H u0 {2,S} """, kinetics = None, ) @@ -1311,10 +1311,10 @@ label = "allene_unsub", group = """ -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1324,10 +1324,10 @@ label = "allene_monosub", group = """ -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} +3 R!H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1337,10 +1337,10 @@ label = "allene_disub", group = """ -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 R!H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} +3 R!H u0 {1,S} +4 R!H u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Diels_alder_addition/rules.py b/input/kinetics/families/Diels_alder_addition/rules.py index 6ff28030f2..f6542a783b 100644 --- a/input/kinetics/families/Diels_alder_addition/rules.py +++ b/input/kinetics/families/Diels_alder_addition/rules.py @@ -6,569 +6,3 @@ longDesc = u""" """ -entry( - index = 589, - label = "diene_out;diene_in;ene", - kinetics = ArrheniusEP( - A = (5e+09, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (20, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""default""", -) - -entry( - index = 590, - label = "diene_unsub_unsub_out;diene_in_2H;ene_2H_HDe", - kinetics = ArrheniusEP( - A = (8.91e+09, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (24.44, 'kcal/mol'), - Tmin = (464, 'K'), - Tmax = (557, 'K'), - ), - rank = 5, - shortDesc = u"""Huybrechts et al. [198]""", - longDesc = -u""" -[198] Huybrechts, G.; Luyckx, L.; Vandenboom, T.; Van Mele, B. Int. J. Chem. Kinet. 1977, 9, 283. -(E)-CH2=CHCH=CH2 + (E)-CH2=CHCH=CH2 --> 4-vinylcyclohexene - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.59 atm. -""", -) - -entry( - index = 591, - label = "diene_unsub_unsub_out;diene_in_2H;ene_HDe_2H", - kinetics = ArrheniusEP( - A = (8.91e+09, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (24.44, 'kcal/mol'), - Tmin = (464, 'K'), - Tmax = (557, 'K'), - ), - rank = 5, - shortDesc = u"""Huybrechts et al. [198]""", - longDesc = -u""" -[198] Huybrechts, G.; Luyckx, L.; Vandenboom, T.; Van Mele, B. Int. J. Chem. Kinet. 1977, 9, 283. -(E)-CH2=CHCH=CH2 + (E)-CH2=CHCH=CH2 --> 4-vinylcyclohexene - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.59 atm. -""", -) - -entry( - index = 592, - label = "diene_unsub_unsub_out;diene_in_2H;ene_HNd_HDe", - kinetics = ArrheniusEP( - A = (8.99e+08, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (22.06, 'kcal/mol'), - Tmin = (515, 'K'), - Tmax = (572, 'K'), - ), - rank = 5, - shortDesc = u"""Kistiakowsky et al [112]""", - longDesc = -u""" -[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. -(Z)-CH3CH=CHCHO + (E)-CH2=CHCH=CH2 --> 3-cyclohexene-1-carboxaldehyde,6-methyl - -Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm -""", -) - -entry( - index = 593, - label = "diene_unsub_unsub_out;diene_in_2H;ene_HDe_HNd", - kinetics = ArrheniusEP( - A = (8.99e+08, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (22.06, 'kcal/mol'), - Tmin = (515, 'K'), - Tmax = (572, 'K'), - ), - rank = 5, - shortDesc = u"""Kistiakowsky et al [112]""", - longDesc = -u""" -[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. -(Z)-CH3CH=CHCHO + (E)-CH2=CHCH=CH2 --> 3-cyclohexene-1-carboxaldehyde,6-methyl - -Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm -""", -) - -entry( - index = 594, - label = "diene_unsub_unsub_out;diene_in_HNd;ene_unsub_unsub", - kinetics = ArrheniusEP( - A = (1.32e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (29.61, 'kcal/mol'), - Tmin = (1000, 'K'), - Tmax = (1180, 'K'), - ), - rank = 9, - shortDesc = u"""Simmie [199]""", - longDesc = -u""" -[199] Simmie, J. M. Int. J. Chem. Kinet. 1978, 10, 227. -CH2=C(CH3)CH=CH2 + C2H4 --> 1-methyl-cyclohexane - -Data derived from fitting to a complex mechanism. Excitation: thermal. Analysis: GC. Presure 2.50 atm -""", -) - -entry( - index = 595, - label = "diene_unsub_unsub_out;diene_in_NdH;ene_unsub_unsub", - kinetics = ArrheniusEP( - A = (1.32e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (29.61, 'kcal/mol'), - Tmin = (1000, 'K'), - Tmax = (1180, 'K'), - ), - rank = 9, - shortDesc = u"""Simmie [199]""", - longDesc = -u""" -[199] Simmie, J. M. Int. J. Chem. Kinet. 1978, 10, 227. -CH2=C(CH3)CH=CH2 + C2H4 --> 1-methyl-cyclohexane - -Data derived from fitting to a complex mechanism. Excitation: thermal. Analysis: GC. Presure 2.50 atm -""", -) - -entry( - index = 596, - label = "diene_unsub_unsub_out;diene_in_HNd;ene_HDe_2H", - kinetics = ArrheniusEP( - A = (1.02e+09, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (18.7, 'kcal/mol'), - Tmin = (492, 'K'), - Tmax = (606, 'K'), - ), - rank = 5, - shortDesc = u"""Kistiakowsky et al [112]""", - longDesc = -u""" -[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. -CH2=CHCHO + CH2=C(CH3)CH=CH2 --> 3-cyclohexene-1-carboxaldehyde,4-methyl - -Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm -""", -) - -entry( - index = 597, - label = "diene_unsub_unsub_out;diene_in_NdH;ene_2H_HDe", - kinetics = ArrheniusEP( - A = (1.02e+09, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (18.7, 'kcal/mol'), - Tmin = (492, 'K'), - Tmax = (606, 'K'), - ), - rank = 5, - shortDesc = u"""Kistiakowsky et al [112]""", - longDesc = -u""" -[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. -CH2=CHCHO + CH2=C(CH3)CH=CH2 --> 3-cyclohexene-1-carboxaldehyde,4-methyl - -Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm -""", -) - -entry( - index = 598, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_unsub_unsub", - kinetics = ArrheniusEP( - A = (4.57e+09, 'cm^3/(mol*s)', '*|/', 1.05), - n = 0, - alpha = 0, - E0 = (26.03, 'kcal/mol'), - Tmin = (450, 'K'), - Tmax = (592, 'K'), - ), - rank = 5, - shortDesc = u"""Huybrechts et al. [109]""", - longDesc = -u""" -[109] Huybrechts, G.; Rigaux, D.; Vankeerberghen, J.; Van Mele, B. Int. J. Chem. Kinet. 1980, 12, 253. -1,3-cyclohexadiene + C2H4 --> bicyclo[2.2.2]oct-2-ene - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.05-0.25 atm. -""", -) - -entry( - index = 599, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_2H_HNd", - kinetics = ArrheniusEP( - A = (1.12e+09, 'cm^3/(mol*s)', '*|/', 1.12), - n = 0, - alpha = 0, - E0 = (26.63, 'kcal/mol'), - Tmin = (488, 'K'), - Tmax = (606, 'K'), - ), - rank = 5, - shortDesc = u"""Huybrechts et al. [108]""", - longDesc = -u""" -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5beta) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. -""", -) - -entry( - index = 600, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_2H_HNd", - kinetics = ArrheniusEP( - A = (2.09e+09, 'cm^3/(mol*s)', '*|/', 1.12), - n = 0, - alpha = 0, - E0 = (28.81, 'kcal/mol'), - Tmin = (488, 'K'), - Tmax = (606, 'K'), - ), - rank = 5, - shortDesc = u"""Huybrechts et al. [108]""", - longDesc = -u""" -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5alpha) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. -""", -) - -entry( - index = 601, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_2H_HNd", - kinetics = ArrheniusEP( - A = (7.08e+08, 'cm^3/(mol*s)', '*|/', 1.12), - n = 0, - alpha = 0, - E0 = (26.23, 'kcal/mol'), - Tmin = (488, 'K'), - Tmax = (606, 'K'), - ), - rank = 5, - shortDesc = u"""Huybrechts et al. [108]""", - longDesc = -u""" -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + 1-C4H8 --> bicyclo[2.2.2]oct-2-ene,5-ETHYL-(1alpha, 4alpha, 5beta) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. -""", -) - -entry( - index = 602, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_2H_HNd", - kinetics = ArrheniusEP( - A = (1.17e+09, 'cm^3/(mol*s)', '*|/', 1.12), - n = 0, - alpha = 0, - E0 = (28.62, 'kcal/mol'), - Tmin = (488, 'K'), - Tmax = (606, 'K'), - ), - rank = 5, - shortDesc = u"""Huybrechts et al. [108]""", - longDesc = -u""" -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + 1-C4H8 --> bicyclo[2.2.2]oct-2-ene,5-ETHYL-(1alpha, 4alpha, 5alpha) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. -""", -) - -entry( - index = 603, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_2H_HNd", - kinetics = ArrheniusEP( - A = (3.72e+08, 'cm^3/(mol*s)', '*|/', 1.07), - n = 0, - alpha = 0, - E0 = (26.63, 'kcal/mol'), - Tmin = (488, 'K'), - Tmax = (600, 'K'), - ), - rank = 5, - shortDesc = u"""Huybrechts et al. [108]""", - longDesc = -u""" -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + (CH3)2CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-(1-METHYLETHYL)-(1alpha, 4alpha, 5beta) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. -""", -) - -entry( - index = 604, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_2H_HNd", - kinetics = ArrheniusEP( - A = (2.95e+08, 'cm^3/(mol*s)', '*|/', 1.1), - n = 0, - alpha = 0, - E0 = (28.42, 'kcal/mol'), - Tmin = (486, 'K'), - Tmax = (600, 'K'), - ), - rank = 5, - shortDesc = u"""Huybrechts et al. [108]""", - longDesc = -u""" -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + (CH3)2CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-(1-METHYLETHYL)-(1alpha, 4alpha, 5alpha) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. -""", -) - -entry( - index = 605, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_HNd_2H", - kinetics = ArrheniusEP( - A = (1.12e+09, 'cm^3/(mol*s)', '*|/', 1.12), - n = 0, - alpha = 0, - E0 = (26.63, 'kcal/mol'), - Tmin = (488, 'K'), - Tmax = (606, 'K'), - ), - rank = 5, - shortDesc = u"""Huybrechts et al. [108]""", - longDesc = -u""" -[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. -1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5beta) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. -""", -) - -entry( - index = 606, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_2H_HDe", - kinetics = ArrheniusEP( - A = (1.02e+09, 'cm^3/(mol*s)', '*|/', 1.07), - n = 0, - alpha = 0, - E0 = (20.07, 'kcal/mol'), - Tmin = (379, 'K'), - Tmax = (581, 'K'), - ), - rank = 5, - shortDesc = u"""Van Mele et al [110]""", - longDesc = -u""" -[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. -1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2alpha, 4alpha) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.27 atm. -""", -) - -entry( - index = 607, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_2H_HDe", - kinetics = ArrheniusEP( - A = (6.03e+08, 'cm^3/(mol*s)', '*|/', 1.07), - n = 0, - alpha = 0, - E0 = (20.87, 'kcal/mol'), - Tmin = (379, 'K'), - Tmax = (581, 'K'), - ), - rank = 5, - shortDesc = u"""Van Mele et al [110]""", - longDesc = -u""" -[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. -1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2beta, 4alpha) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.27 atm. -""", -) - -entry( - index = 608, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_2H_HDe", - kinetics = ArrheniusEP( - A = (1.15e+10, 'cm^3/(mol*s)', '*|/', 1.05), - n = 0, - alpha = 0, - E0 = (26.83, 'kcal/mol'), - Tmin = (437, 'K'), - Tmax = (526, 'K'), - ), - rank = 5, - shortDesc = u"""Huybrechts et al. [111]""", - longDesc = -u""" -[111] Huybrechts, G.;Hubin, Y.; Narmon, M.; Van Mele, B. Int. J. Chem. Kinet. 1982, 14, 259. -1,3-cyclohexadiene + (E)CH2=CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-ethenyl(1alpha, 4alpha, 5alpha) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.15-0.64 atm. -""", -) - -entry( - index = 609, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_2H_HDe", - kinetics = ArrheniusEP( - A = (3.8e+09, 'cm^3/(mol*s)', '*|/', 1.05), - n = 0, - alpha = 0, - E0 = (24.84, 'kcal/mol'), - Tmin = (437, 'K'), - Tmax = (526, 'K'), - ), - rank = 5, - shortDesc = u"""Huybrechts et al. [111]""", - longDesc = -u""" -[111] Huybrechts, G.;Hubin, Y.; Narmon, M.; Van Mele, B. Int. J. Chem. Kinet. 1982, 14, 259. -1,3-cyclohexadiene + (E)CH2=CHCH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-ethenyl(1alpha, 4alpha, 5beta) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.15-0.64 atm. -""", -) - -entry( - index = 610, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_HDe_2H", - kinetics = ArrheniusEP( - A = (1.02e+09, 'cm^3/(mol*s)', '*|/', 1.07), - n = 0, - alpha = 0, - E0 = (20.07, 'kcal/mol'), - Tmin = (379, 'K'), - Tmax = (581, 'K'), - ), - rank = 5, - shortDesc = u"""Van Mele et al [110]""", - longDesc = -u""" -[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. -1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2alpha, 4alpha) - -Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.27 atm. -""", -) - -entry( - index = 611, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_HNd_HDe", - kinetics = ArrheniusEP( - A = (1.26e+09, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (16.69, 'kcal/mol'), - Tmin = (352, 'K'), - Tmax = (423, 'K'), - ), - rank = 5, - shortDesc = u"""Benford et al [200]""", - longDesc = -u""" -[200] Benford, G. A.; Wassermann, A. J. Chem. Soc. 1939, 362. -Cyclopentadiene + cyclopentadiene --> Tricyclo[5.2.1.02,6]deca-c,8-diene. - -Absolute value measured directly using thermal excitation technique and mass spectrometry. Pressure 0.20-0.97 atm. -""", -) - -entry( - index = 612, - label = "diene_monosubNd_monosubNd_out;diene_in_2H;ene_HDe_HNd", - kinetics = ArrheniusEP( - A = (1.26e+09, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (16.69, 'kcal/mol'), - Tmin = (352, 'K'), - Tmax = (423, 'K'), - ), - rank = 5, - shortDesc = u"""Benford et al [200]""", - longDesc = -u""" -[200] Benford, G. A.; Wassermann, A. J. Chem. Soc. 1939, 362. -Cyclopentadiene + cyclopentadiene --> Tricyclo[5.2.1.02,6]deca-c,8-diene. - -Absolute value measured directly using thermal excitation technique and mass spectrometry. Pressure 0.20-0.97 atm. -""", -) - -entry( - index = 614, - label = "diene_5ring_Nd_Nd_out;diene_in_2H;ene_HNd_HNd", - kinetics = ArrheniusEP( - A = (0.0811, 'cm^3/(mol*s)'), - n = 3.05, - alpha = 0, - E0 = (24.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO""", -) - -entry( - index = 615, - label = "diene_unsub_unsub_out;diene_in_2H;yne_unsub_monosub", - kinetics = ArrheniusEP( - A = (0.122, 'cm^3/(mol*s)'), - n = 2.98, - alpha = 0, - E0 = (28.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO, butadiene + propyne""", -) - -entry( - index = 616, - label = "diene_unsub_unsub_out;diene_in_2H;allene_unsub", - kinetics = ArrheniusEP( - A = (0.177, 'cm^3/(mol*s)'), - n = 2.94, - alpha = 0, - E0 = (29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO, butadiene + allene""", -) - diff --git a/input/kinetics/families/Diels_alder_addition/training/dictionary.txt b/input/kinetics/families/Diels_alder_addition/training/dictionary.txt index e69de29bb2..c3ca2d7777 100644 --- a/input/kinetics/families/Diels_alder_addition/training/dictionary.txt +++ b/input/kinetics/families/Diels_alder_addition/training/dictionary.txt @@ -0,0 +1,664 @@ +C4H6 +1 *5 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *6 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C2H4 +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C6H10 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 *3 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {3,S} {6,D} {15,S} +6 *4 C u0 p0 c0 {4,S} {5,D} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +C4H6-2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C8H12 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *6 C u0 p0 c0 {1,S} {6,S} {13,S} {15,S} +4 *3 C u0 p0 c0 {2,S} {7,S} {12,S} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {16,S} +6 *5 C u0 p0 c0 {3,S} {7,D} {17,S} +7 *4 C u0 p0 c0 {4,S} {6,D} {18,S} +8 C u0 p0 c0 {5,D} {19,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 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+15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C9H16 +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {7,S} {8,S} {12,S} +3 *3 C u0 p0 c0 {4,S} {6,S} {9,S} {11,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *7 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 *8 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 *5 C u0 p0 c0 {2,S} {9,D} {25,S} +9 *4 C u0 p0 c0 {3,S} {8,D} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} + +C3H6-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C9H16-2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} +3 *6 C u0 p0 c0 {4,S} {6,S} {8,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *8 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 *7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 *5 C u0 p0 c0 {3,S} {9,D} {25,S} +9 *4 C u0 p0 c0 {2,S} {8,D} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} + +C10H16 +1 *2 C u0 p0 c0 {2,S} {4,S} {9,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {5,S} {8,S} {12,S} +3 *3 C u0 p0 c0 {4,S} {6,S} {7,S} {13,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +5 *8 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 *7 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +7 *4 C u0 p0 c0 {3,S} {8,D} {24,S} +8 *5 C u0 p0 c0 {2,S} {7,D} {23,S} +9 C u0 p0 c0 {1,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C10H16-2 +1 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {13,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {7,S} {12,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +5 *8 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 *7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *5 C u0 p0 c0 {3,S} {8,D} {24,S} +8 *4 C u0 p0 c0 {2,S} {7,D} {23,S} +9 C u0 p0 c0 {1,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C11H18 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {15,S} +4 *6 C u0 p0 c0 {2,S} {7,S} {9,S} {14,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *7 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +7 *8 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +8 *4 C u0 p0 c0 {3,S} {9,D} {27,S} +9 *5 C u0 p0 c0 {4,S} {8,D} {26,S} +10 C u0 p0 c0 {2,S} {11,D} {25,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} + +C11H18-2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} +3 *6 C u0 p0 c0 {1,S} {6,S} {9,S} {14,S} +4 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *8 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +7 *7 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +8 *4 C u0 p0 c0 {4,S} {9,D} {26,S} +9 *5 C u0 p0 c0 {3,S} {8,D} {27,S} +10 C u0 p0 c0 {2,S} {11,D} {25,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} + +C7H10 +1 *8 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 *7 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *9 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *6 C u0 p0 c0 {1,S} {3,S} {7,D} +6 *4 C u0 p0 c0 {4,D} {7,S} {16,S} +7 *5 C u0 p0 c0 {5,D} {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + +C4H8 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {2,S} {4,D} {12,S} +4 *1 C u0 p0 c0 {1,S} {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} + +C11H18-3 +1 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {10,S} +2 *6 C u0 p0 c0 {3,S} {5,S} {7,S} {11,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {9,S} {13,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} +5 *8 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +6 *7 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *9 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +8 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +9 C u0 p0 c0 {3,S} {25,S} {26,S} {27,S} +10 *4 C u0 p0 c0 {1,S} {11,D} {28,S} +11 *5 C u0 p0 c0 {2,S} {10,D} {29,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} + +C3H4 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 *1 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C7H10-2 +1 *6 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +5 *1 C u0 p0 c0 {2,S} {4,D} {15,S} +6 *5 C u0 p0 c0 {1,S} {7,D} {16,S} +7 *4 C u0 p0 c0 {2,S} {6,D} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + +C3H4-2 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C7H10-3 +1 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {7,D} +5 *5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 *4 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {4,D} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/Diels_alder_addition/training/reactions.py b/input/kinetics/families/Diels_alder_addition/training/reactions.py index 5fd3661ac1..c216c21983 100644 --- a/input/kinetics/families/Diels_alder_addition/training/reactions.py +++ b/input/kinetics/families/Diels_alder_addition/training/reactions.py @@ -7,3 +7,464 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "C4H6 + C2H4 <=> C6H10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (83.68, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""default""", + longDesc = +u""" +Converted to training reaction from rate rule: diene_out;diene_in;ene +""", +) + +entry( + index = 2, + label = "C4H6-2 + C4H6 <=> C8H12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.91e+09, 'cm^3/(mol*s)'), + n = 0, + Ea = (102.257, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (464, 'K'), + Tmax = (557, 'K'), + ), + rank = 6, + shortDesc = u"""Huybrechts et al. [198]""", + longDesc = +u""" +[198] Huybrechts, G.; Luyckx, L.; Vandenboom, T.; Van Mele, B. Int. J. Chem. Kinet. 1977, 9, 283. +(E)-CH2=CHCH=CH2 + (E)-CH2=CHCH=CH2 --> 4-vinylcyclohexene + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.59 atm. + +Degeneracy not recalculated + +Converted to training reaction from rate rule: diene_unsub_unsub_out;diene_in_2H;ene_2H_HDe +""", +) + +entry( + index = 3, + label = "C4H6-3 + C4H6 <=> C8H12-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.91e+09, 'cm^3/(mol*s)'), + n = 0, + Ea = (102.257, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (464, 'K'), + Tmax = (557, 'K'), + ), + rank = 6, + shortDesc = u"""Huybrechts et al. [198]""", + longDesc = +u""" +[198] Huybrechts, G.; Luyckx, L.; Vandenboom, T.; Van Mele, B. Int. J. Chem. Kinet. 1977, 9, 283. +(E)-CH2=CHCH=CH2 + (E)-CH2=CHCH=CH2 --> 4-vinylcyclohexene + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.59 atm. + +Degeneracy not recalculated + +Converted to training reaction from rate rule: diene_unsub_unsub_out;diene_in_2H;ene_HDe_2H +""", +) + +entry( + index = 4, + label = "C5H8 + C4H6 <=> C9H14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.798e+09, 'cm^3/(mol*s)'), + n = 0, + Ea = (92.299, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (515, 'K'), + Tmax = (572, 'K'), + ), + rank = 6, + shortDesc = u"""Kistiakowsky et al [112]""", + longDesc = +u""" +[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. +(Z)-CH3CH=CHCHO + (E)-CH2=CHCH=CH2 --> 3-cyclohexene-1-carboxaldehyde,6-methyl + +Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm + +Converted to training reaction from rate rule: diene_unsub_unsub_out;diene_in_2H;ene_HNd_HDe +""", +) + +entry( + index = 5, + label = "C5H8-2 + C4H6 <=> C9H14-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.798e+09, 'cm^3/(mol*s)'), + n = 0, + Ea = (92.299, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (515, 'K'), + Tmax = (572, 'K'), + ), + rank = 6, + shortDesc = u"""Kistiakowsky et al [112]""", + longDesc = +u""" +[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. +(Z)-CH3CH=CHCHO + (E)-CH2=CHCH=CH2 --> 3-cyclohexene-1-carboxaldehyde,6-methyl + +Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm + +Converted to training reaction from rate rule: diene_unsub_unsub_out;diene_in_2H;ene_HDe_HNd +""", +) + +entry( + index = 6, + label = "C5H8-3 + C2H4 <=> C7H12", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.64e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (123.888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (1000, 'K'), + Tmax = (1180, 'K'), + ), + rank = 10, + shortDesc = u"""Simmie [199]""", + longDesc = +u""" +[199] Simmie, J. M. Int. J. Chem. Kinet. 1978, 10, 227. +CH2=C(CH3)CH=CH2 + C2H4 --> 1-methyl-cyclohexane + +Data derived from fitting to a complex mechanism. Excitation: thermal. Analysis: GC. Presure 2.50 atm + +Converted to training reaction from rate rule: diene_unsub_unsub_out;diene_in_HNd;ene_unsub_unsub +""", +) + +entry( + index = 7, + label = "C2H4 + C5H8-4 <=> C7H12-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.32e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (123.888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (1000, 'K'), + Tmax = (1180, 'K'), + ), + rank = 10, + shortDesc = u"""Simmie [199]""", + longDesc = +u""" +[199] Simmie, J. M. Int. J. Chem. Kinet. 1978, 10, 227. +CH2=C(CH3)CH=CH2 + C2H4 --> 1-methyl-cyclohexane + +Data derived from fitting to a complex mechanism. Excitation: thermal. Analysis: GC. Presure 2.50 atm + +Degeneracy not recalculated + +Converted to training reaction from rate rule: diene_unsub_unsub_out;diene_in_NdH;ene_unsub_unsub +""", +) + +entry( + index = 8, + label = "C4H6-3 + C5H8-3 <=> C9H14-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.04e+09, 'cm^3/(mol*s)'), + n = 0, + Ea = (78.2408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (492, 'K'), + Tmax = (606, 'K'), + ), + rank = 6, + shortDesc = u"""Kistiakowsky et al [112]""", + longDesc = +u""" +[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. +CH2=CHCHO + CH2=C(CH3)CH=CH2 --> 3-cyclohexene-1-carboxaldehyde,4-methyl + +Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm + +Converted to training reaction from rate rule: diene_unsub_unsub_out;diene_in_HNd;ene_HDe_2H +""", +) + +entry( + index = 9, + label = "C4H6-2 + C5H8-4 <=> C9H14-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.04e+09, 'cm^3/(mol*s)'), + n = 0, + Ea = (78.2408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (492, 'K'), + Tmax = (606, 'K'), + ), + rank = 6, + shortDesc = u"""Kistiakowsky et al [112]""", + longDesc = +u""" +[112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. +CH2=CHCHO + CH2=C(CH3)CH=CH2 --> 3-cyclohexene-1-carboxaldehyde,4-methyl + +Absolute value measured directly. Excitation: thermal. Pressure 0.64-0.78 atm + +Converted to training reaction from rate rule: diene_unsub_unsub_out;diene_in_NdH;ene_2H_HDe +""", +) + +entry( + index = 10, + label = "C2H4 + C6H10-2 <=> C8H14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.14e+09, 'cm^3/(mol*s)', '*|/', 1.05), + n = 0, + Ea = (108.91, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (450, 'K'), + Tmax = (592, 'K'), + ), + rank = 6, + shortDesc = u"""Huybrechts et al. [109]""", + longDesc = +u""" +[109] Huybrechts, G.; Rigaux, D.; Vankeerberghen, J.; Van Mele, B. Int. J. Chem. Kinet. 1980, 12, 253. +1,3-cyclohexadiene + C2H4 --> bicyclo[2.2.2]oct-2-ene + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.05-0.25 atm. + +Converted to training reaction from rate rule: diene_monosubNd_monosubNd_out;diene_in_2H;ene_unsub_unsub +""", +) + +entry( + index = 11, + label = "C3H6 + C6H10-2 <=> C9H16", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.24e+09, 'cm^3/(mol*s)', '*|/', 1.12), + n = 0, + Ea = (111.42, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (488, 'K'), + Tmax = (606, 'K'), + ), + rank = 6, + shortDesc = u"""Huybrechts et al. [108]""", + longDesc = +u""" +[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. +1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5beta) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. + +Converted to training reaction from rate rule: diene_monosubNd_monosubNd_out;diene_in_2H;ene_2H_HNd +""", +) + +entry( + index = 12, + label = "C3H6-2 + C6H10-2 <=> C9H16-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.24e+09, 'cm^3/(mol*s)', '*|/', 1.12), + n = 0, + Ea = (111.42, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (488, 'K'), + Tmax = (606, 'K'), + ), + rank = 6, + shortDesc = u"""Huybrechts et al. [108]""", + longDesc = +u""" +[108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. +1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5beta) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.07-0.82 atm. + +Converted to training reaction from rate rule: diene_monosubNd_monosubNd_out;diene_in_2H;ene_HNd_2H +""", +) + +entry( + index = 13, + label = "C4H6-2 + C6H10-2 <=> C10H16", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (4.08e+09, 'cm^3/(mol*s)', '*|/', 1.07), + n = 0, + Ea = (83.9729, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (379, 'K'), + Tmax = (581, 'K'), + ), + rank = 6, + shortDesc = u"""Van Mele et al [110]""", + longDesc = +u""" +[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. +1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2alpha, 4alpha) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.27 atm. + +Converted to training reaction from rate rule: diene_monosubNd_monosubNd_out;diene_in_2H;ene_2H_HDe +""", +) + +entry( + index = 14, + label = "C4H6-3 + C6H10-2 <=> C10H16-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (4.08e+09, 'cm^3/(mol*s)', '*|/', 1.07), + n = 0, + Ea = (83.9729, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (379, 'K'), + Tmax = (581, 'K'), + ), + rank = 6, + shortDesc = u"""Van Mele et al [110]""", + longDesc = +u""" +[110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. +1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2alpha, 4alpha) + +Absolute value measured directly using thermal excitation technique and GC. Pressure 0.06-0.27 atm. + +Converted to training reaction from rate rule: diene_monosubNd_monosubNd_out;diene_in_2H;ene_HDe_2H +""", +) + +entry( + index = 15, + label = "C5H8 + C6H10-2 <=> C11H18", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.52e+09, 'cm^3/(mol*s)'), + n = 0, + Ea = (69.831, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (352, 'K'), + Tmax = (423, 'K'), + ), + rank = 6, + shortDesc = u"""Benford et al [200]""", + longDesc = +u""" +[200] Benford, G. A.; Wassermann, A. J. Chem. Soc. 1939, 362. +Cyclopentadiene + cyclopentadiene --> Tricyclo[5.2.1.02,6]deca-c,8-diene. + +Absolute value measured directly using thermal excitation technique and mass spectrometry. Pressure 0.20-0.97 atm. + +Converted to training reaction from rate rule: diene_monosubNd_monosubNd_out;diene_in_2H;ene_HNd_HDe +""", +) + +entry( + index = 16, + label = "C5H8-2 + C6H10-2 <=> C11H18-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.52e+09, 'cm^3/(mol*s)'), + n = 0, + Ea = (69.831, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (352, 'K'), + Tmax = (423, 'K'), + ), + rank = 6, + shortDesc = u"""Benford et al [200]""", + longDesc = +u""" +[200] Benford, G. A.; Wassermann, A. J. Chem. Soc. 1939, 362. +Cyclopentadiene + cyclopentadiene --> Tricyclo[5.2.1.02,6]deca-c,8-diene. + +Absolute value measured directly using thermal excitation technique and mass spectrometry. Pressure 0.20-0.97 atm. + +Converted to training reaction from rate rule: diene_monosubNd_monosubNd_out;diene_in_2H;ene_HDe_HNd +""", +) + +entry( + index = 17, + label = "C7H10 + C4H8 <=> C11H18-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1622, 'cm^3/(mol*s)'), + n = 3.05, + Ea = (103.554, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: diene_5ring_Nd_Nd_out;diene_in_2H;ene_HNd_HNd +""", +) + +entry( + index = 18, + label = "C3H4 + C4H6 <=> C7H10-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.244, 'cm^3/(mol*s)'), + n = 2.98, + Ea = (117.57, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO, butadiene + propyne""", + longDesc = +u""" +Converted to training reaction from rate rule: diene_unsub_unsub_out;diene_in_2H;yne_unsub_monosub +""", +) + +entry( + index = 19, + label = "C3H4-2 + C4H6 <=> C7H10-3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.708, 'cm^3/(mol*s)'), + n = 2.94, + Ea = (121.336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO, butadiene + allene""", + longDesc = +u""" +Converted to training reaction from rate rule: diene_unsub_unsub_out;diene_in_2H;allene_unsub +""", +) + From 7dff58771f6249f1128fc4d25aee41abb07fcdc6 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:37:31 -0400 Subject: [PATCH 17/68] Disproportionation rules to training reactions --- .../families/Disproportionation/groups.py | 2 +- .../families/Disproportionation/rules.py | 3353 +-------------- .../training/dictionary.txt | 892 +++- .../Disproportionation/training/reactions.py | 3616 +++++++++++++++++ 4 files changed, 4504 insertions(+), 3359 deletions(-) diff --git a/input/kinetics/families/Disproportionation/groups.py b/input/kinetics/families/Disproportionation/groups.py index 259691f94d..da1bf2a283 100644 --- a/input/kinetics/families/Disproportionation/groups.py +++ b/input/kinetics/families/Disproportionation/groups.py @@ -12,8 +12,8 @@ template(reactants=["Y_rad_birad_trirad_quadrad", "XH_Rrad_birad"], products=["Y_H", "X_R"], ownReverse=False) reverse = "Molecular_Addition" - reversible = True + recipe(actions=[ ['FORM_BOND', '*1', 1, '*4'], ['BREAK_BOND', '*2', 1, '*4'], diff --git a/input/kinetics/families/Disproportionation/rules.py b/input/kinetics/families/Disproportionation/rules.py index 7a4d81cd79..4e796411a4 100644 --- a/input/kinetics/families/Disproportionation/rules.py +++ b/input/kinetics/families/Disproportionation/rules.py @@ -22,3367 +22,32 @@ ) entry( - index = 487, - label = "O2b;Cmethyl_Csrad", - kinetics = ArrheniusEP( - A = (7.23e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (15.99, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'sp') dx.doi.org/10.1021/jp112152n""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review: i-C3H7 + O2 = HO2 + C3H6 - -pg. 931-932: Discussion on evaluated data - -Entry 42,3 (a): Author appears to be skeptical of the only experimentally reported - -value. Author notes that more recent work on C2H5+O2 suggested that the -addition and disproportionation rxns may be coupled through a common intermediate. -For the time being, the author decided to recommend the only experimentally -reported rate coefficient, only for temperatures above 700K, as they note the -addition rxn should be the predominant rxn at lower temperatures. -MRH 30-Aug-2009 - -Divide the rate constant by 12 to account for symmetry of 2 (O2) and 6 (i-C3H7, carbons #1 and 3). The final result is 1.05833e+10 cm3/mol/s. -JDM 31-Mar-2010 -""", -) - -entry( - index = 488, - label = "CH2_triplet;Cmethyl_Csrad", - kinetics = ArrheniusEP( - A = (3.01e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH2(triplet) + i-C3H7 --> C3H6 + CH3 - -pg. 944: Discussion on evaluated data - -Entry 42,26: No data available at the time. Author suggests this is a minor channel, - -stating the main process should be combination, leading to chemically activated -i-butyl radical. Rate coefficient is estimate. -MRH 30-Aug-2009 -""", -) - -entry( - index = 489, - label = "H_rad;Cmethyl_Csrad", - kinetics = ArrheniusEP( - A = (3.61e+12, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. H + i-C3H7 --> C3H6 + H2 - -pg. 932: Discussion on evaluated data - -Entry 42,4 (a): No data available at the time. Author recommends a rate coefficient - -expression equal to double the rate expression of H+C2H5=H2+C2H4. -MRH 30-Aug-2009 -""", -) - -entry( - index = 490, - label = "H_rad;Cmethyl_Csrad", - kinetics = ArrheniusEP( - A = (1.81e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] Literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F.; Journal of Physical and Chemical Reference Data (1986) 15(3), 1087-1279. -Literature review. H + C2H5 --> C2H4 + H2 - -pg. 1174: Discussion on evaluated data - -Entry 17,4 (c): Author recommends rate coefficient from study performed by - -Camilleri, et al. (1974) -MRH 30-Aug-2009 -""", -) - -entry( - index = 491, - label = "C_methyl;Cmethyl_Csrad", - kinetics = ArrheniusEP( - A = (2.19e+14, 'cm^3/(mol*s)', '*|/', 1.1), - n = -0.68, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH3 + i-C3H7 --> C3H6 + CH4 - -pg. 937: Discussion on evaluated data - -Entry 42,16 (b): Author notes that measurements performed by Arthur and Anastasi on - -the rate coefficient of total CH3+i-C3H7 decomposition matches very well with -the coefficient derived from the recommended rate of CH3+CH3 decomposition, the -recommended rate of i-C3H7+i-C3H7 decomposition, and the geometric rule. The author -recommends a high-pressure rate expression of 4.7x10^-11*(300/T)^0.68 cm3/molecule/s -for the addition rexn (based on the geometric mean rule???) and recommends the -branching ratio of 0.16 reported by Gibian and Corley (1973). -NOTE: Previous data entry appeared to compute A and n as such: - -A = 0.16 * 4.7x10^-11 * (1/300)^0.68 -n = 0.68 -However, MRH would compute A and n: - -A = 0.16 * 4.7x10^-11 * (300)^0.68 -n = -0.68 -These are the values that now reside in the database. The online NIST database - -(kinetics.nist.gov) agree with what I have calculated. -MRH 30-Aug-2009 -""", -) - -entry( - index = 492, - label = "C_rad/H2/Cs;Cmethyl_Csrad", - kinetics = ArrheniusEP( - A = (2.3e+13, 'cm^3/(mol*s)', '*|/', 1.1), - n = -0.35, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H5 + i-C3H7 --> C3H6 + C2H6 - -pg. 937-938: Discussion on evaluated data - -Entry 42,17 (c): No data available at the time. The rate coefficient expression for - -the combination rxn is computed using the geometric mean rule and is reported as -2.6x10^-11 * (300/T)^0.35 cm3/molecule/s. The recommended branching ratio for -disproportionation to addition is that reported by Gibian and Corley (1973). -MRH 30-Aug-2009 -""", -) - -entry( - index = 493, - label = "C_rad/H2/Cd;Cmethyl_Csrad", - kinetics = ArrheniusEP( - A = (2.29e+13, 'cm^3/(mol*s)', '*|/', 3), - n = -0.35, - alpha = 0, - E0 = (-0.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] Literature review.""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + iC3H7 --> C3H6 + C3H6 - -pg.268: Discussion on evaluated data - -Entry 47,42(a): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values -for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.2. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. -MRH 31-Aug-2009 -""", -) - -entry( - index = 494, - label = "C_rad/H2/O;Cmethyl_Csrad", - kinetics = ArrheniusEP( - A = (2.89e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH2OH + i-C3H7 --> C3H6 + CH3OH - -pg. 945: Discussion on evaluated data - -Entry 42,39 (c): No data available at the time. Author recommends a rate coefficient - -of 4.8x10^-12 based on the rate expression of i-C3H7+C2H5=C2H6+C3H6 -MRH 30-Aug-2009 -""", -) - -entry( - index = 495, - label = "C_rad/H/NonDeC;Cmethyl_Csrad", - kinetics = ArrheniusEP( - A = (2.11e+14, 'cm^3/(mol*s)', '*|/', 2), - n = -0.7, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. i-C3H7 + i-C3H7 --> C3H6 + C3H8 - -pg. 946-947: Discussion on evaluated data - -Entry 42,42 (b): No high-Temperature data available. Author has fit rate coefficient - -expression for addition rxn to 4 sets of experimental data. Recommended branching -ratio agrees well with most of the experimental data. -MRH 30-Aug-2009 -""", -) - -entry( - index = 496, - label = "C_rad/Cs3;Cmethyl_Csrad", - kinetics = ArrheniusEP( - A = (2.86e+15, 'cm^3/(mol*s)', '*|/', 1.7), - n = -1.1, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] Literature review.""", - longDesc = -u""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: t-C4H9 + i-C3H7 --> C3H6 + i-C4H10 - -pg. 46: Discussion on evaluated data - -Entry 44,42 (a): The author computes the combination rate expression using the geometric - -mean rule (of the rxns t-C4H9+t-C4H9-->adduct and i-C3H7+i-C3H7-->adduct). The -disproportionation rate coefficient expression was then computed using the -reported branching ratio. -MRH 30-Aug-2009 -""", -) - -entry( - index = 497, - label = "Cd_pri_rad;Cmethyl_Csrad", - kinetics = ArrheniusEP( - A = (1.52e+14, 'cm^3/(mol*s)', '*|/', 1.5), - n = -0.7, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H3 + i-C3H7 --> C3H6 + C2H4 - -pg. 939-940: Discussion on evaluated data - -Entry 42,19 (a): No data available at the time. Author recommends the rate coefficient - -expression of C2H5+i-C3H7 for the rate expression for C2H3+i-C3H7. Author also -recommends the branching ratio of disproportionation to addition of the -C2H5+i-C3H7 system for the C2H3+i-C3H7 system. -MRH 30-Aug-2009 -""", -) - -entry( - index = 498, - label = "Ct_rad/Ct;Cmethyl_Csrad", - kinetics = ArrheniusEP( - A = (3.61e+12, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H + i-C3H7 --> C3H6 + C2H2 - -pg. 941-942: Discussion on evaluated data - -Entry 42,21 (a): No data available at the time. Author recommends a rate coefficient - -of 6x10^-12 cm3/molecule/s, a "typical" disproportionation rate. -MRH 30-Aug-2009 -""", -) - -entry( - index = 499, - label = "O_pri_rad;Cmethyl_Csrad", - kinetics = ArrheniusEP( - A = (2.41e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. OH + i-C3H7 --> C3H6 + H2O - -pg. 934: Discussion on evaluated data - -Entry 42,6: No data available at the time. Author notes that both a H-atom abstraction - -rxn and an addition + hot adduct decomposition rxn will result in the same products. -MRH 30-Aug-2009 -""", -) - -entry( - index = 500, - label = "H_rad;Cmethyl_Orad", - kinetics = ArrheniusEP( - A = (1.81e+13, 'cm^3/(mol*s)', '*|/', 3.16), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1000, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J.; Journal of Physical and Chemical Reference Data (1992), 21(3), 411-734. -pg.523: Discussion of evaluated data - -H+CH3O --> H2+CH2O: Authors state that no new data have been reported for this reaction. - -MRH assumes the recommended value comes from a previous review article published -by authors. In any case, recommended data fits the reported data well. -MRH 31-Aug-2009 -""", -) - -entry( - index = 501, - label = "O2b;C/H2/Nd_Csrad", - kinetics = ArrheniusEP( - A = (4.5825e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (14.85, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (900, 'K'), - ), - rank = 9, - shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'ss') dx.doi.org/10.1021/jp112152n""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review: n-C3H7 + O2 = HO2 + C3H6 - -pg. 914-915: Discussion on evaluated data - -Entry 41,3 (a): The author suggests a rate coefficient based on those reported in the - -literature. The author notes that the data reported in the literature suggests -the formation of C3H6 is controlled by the addition rxn. The author further -notes that it is surprising that p-dependence effects are not observed for -C3H6 formation. -MRH 30-Aug-2009 - -Divide the rate constant by 4 to account for symmetry of 2 (O2) and 2 (n-C3H7, carbon #2). The final result is 2.25825e+10 cm3/mol/s. -JDM 31-Mar-2010 -""", -) - -entry( - index = 502, - label = "CH2_triplet;C/H2/Nd_Csrad", - kinetics = ArrheniusEP( - A = (1.81e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH2_triplet + n-C3H7 --> C3H6 + CH3 - -pg. 925: Discussion on evaluated data - -Entry 41,26: No data available at the time. Author estimates the rate coefficient - -expression of the addition rxn. The author then recommends that the disproportionation -rate coefficient not exceed 10% of the combination rate. Thus, the rate coefficient -is an upper limit. -MRH 30-Aug-2009 -""", -) - -entry( - index = 502, - label = "S_rad/OneDe;C/H2/Nd_Csrad", - kinetics = ArrheniusEP( - A = (0.719, 'cm^3/(mol*s)'), - n = 3.13, - alpha = 0, - E0 = (-3.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CAC calc CBS-QB3, 1dhr""", -) - -entry( - index = 503, - label = "H_rad;C/H2/Nd_Csrad", + index = 556, + label = "O2b;XH_Rrad_birad", kinetics = ArrheniusEP( - A = (1.81e+12, 'cm^3/(mol*s)', '*|/', 2), + A = (5e+10, 'cm^3/(mol*s)'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. H + n-C3H7 --> C3H6 + H2 - -pg. 915-916: Discussion on evaluated data - -Entry 41,4 (a): No data available at the time. Author recommends the rate coefficient - -of the H+C2H5=C2H4+H2 rxn for the H+n-C3H7=C3H6+H2 rxn. -MRH 30-Aug-2009 -""", -) - -entry( - index = 504, - label = "C_rad/H/OneDeC;C/H2/Nd_Srad", - kinetics = ArrheniusEP( - A = (7.63e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (-0.55, 'kcal/mol'), - Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 10, - shortDesc = u"""Rough estimate based on 1/10 of #3026 in R_Recombination""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH3 + n-C3H7 --> C3H6 + CH4 - -pg. 920: Discussion on evaluated data - -Entry 41,16 (b): No direct measurements for either the addition or disproportionation - -rxns. Author recommends a rate coefficient expression for the addition rxn, based -on the geometric mean rule of the rxns CH3+CH3=>adduct and n-C3H7+n-C3H7=>adduct. -Furthermore, author recommends a branching ratio for disproportionation to -addition of 0.06 (which appears to MRH to be consistent with the experimentally -measured branching ratios) -MRH 30-Aug-2009 -""", + shortDesc = u"""A.G. Vandeputte estimated value""", ) entry( - index = 504, - label = "C_methyl;C/H2/Nd_Csrad", + index = 556, + label = "Y_rad_birad_trirad_quadrad;Cdpri_Csrad", kinetics = ArrheniusEP( - A = (1.15e+13, 'cm^3/(mol*s)', '*|/', 1.7), - n = -0.32, + A = (1e+09, 'cm^3/(mol*s)'), + n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2500, 'K'), ), rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH3 + n-C3H7 --> C3H6 + CH4 - -pg. 920: Discussion on evaluated data - -Entry 41,16 (b): No direct measurements for either the addition or disproportionation - -rxns. Author recommends a rate coefficient expression for the addition rxn, based -on the geometric mean rule of the rxns CH3+CH3=>adduct and n-C3H7+n-C3H7=>adduct. -Furthermore, author recommends a branching ratio for disproportionation to -addition of 0.06 (which appears to MRH to be consistent with the experimentally -measured branching ratios) -MRH 30-Aug-2009 -""", -) - -entry( - index = 505, - label = "C_rad/H2/Cs;C/H2/Nd_Csrad", - kinetics = ArrheniusEP( - A = (1.45e+12, 'cm^3/(mol*s)', '*|/', 1.4), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H5 + n-C3H7 --> C3H6 + C2H6 - -pg. 937-938: Discussion on evaluated data - -Entry 42,17 (b): No direct measurements for either the addition or disproportionation - -rxns. Author recommends a rate coefficient expression for the addition rxn, based -on the geometric mean rule of the rxns C2H5+C2H5=>adduct and n-C3H7+n-C3H7=>adduct. -Furthermore, author recommends a branching ratio for disproportionation to -addition of 0.073 (which is an average of the 2 experimentally determined -branching ratios) -MRH 30-Aug-2009 -""", -) - -entry( - index = 505, - label = "C_rad/H/TwoDe;C/H2/Nd_Srad", - kinetics = ArrheniusEP( - A = (1.94e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Rough estimate based on 1/10 of #3027 in R_Recombination""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H5 + n-C3H7 --> C3H6 + C2H6 - -pg. 937-938: Discussion on evaluated data - -Entry 42,17 (b): No direct measurements for either the addition or disproportionation - -rxns. Author recommends a rate coefficient expression for the addition rxn, based -on the geometric mean rule of the rxns C2H5+C2H5=>adduct and n-C3H7+n-C3H7=>adduct. -Furthermore, author recommends a branching ratio for disproportionation to -addition of 0.073 (which is an average of the 2 experimentally determined -branching ratios) -MRH 30-Aug-2009 -""", -) - -entry( - index = 506, - label = "C_rad/H2/Cd;C/H2/Nd_Csrad", - kinetics = ArrheniusEP( - A = (1.45e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (-0.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] Literature review.""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + nC3H7 --> C3H6 + C3H6 - -pg.268: Discussion on evaluated data - -Entry 47,41(a): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values -for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.07. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and nC3H7+nC3H7-->adduct. -MRH 31-Aug-2009 -""", -) - -entry( - index = 506, - label = "S_rad/OneDe;C/H/NdNd_Csrad", - kinetics = ArrheniusEP( - A = (7.63e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (-0.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""VERY Rough estimate based on 1/10 of #3026 in R_Recombination""", -) - -entry( - index = 507, - label = "C_rad/H2/O;C/H2/Nd_Csrad", - kinetics = ArrheniusEP( - A = (4.82e+11, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH2OH + n-C3H7 --> C3H6 + CH3OH - -pg. 926: Discussion on evaluated data - -Entry 41,39 (c): No data available at the time. Author estimates the rate coefficient - -for the addition rxn to be similar to the rate for n-C3H7+n-C3H7=>adduct. Author -also estimates the branching ratio of disproportionation to addition as 0.051 -MRH 30-Aug-2009 -""", -) - -entry( - index = 507, - label = "S_rad/NonDeC;C/H/NdNd_Csrad", - kinetics = ArrheniusEP( - A = (7.63e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (-0.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Rough estimate based on 1/10 of #3026 in R_Recombination""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. CH2OH + n-C3H7 --> C3H6 + CH3OH - -pg. 926: Discussion on evaluated data - -Entry 41,39 (c): No data available at the time. Author estimates the rate coefficient - -for the addition rxn to be similar to the rate for n-C3H7+n-C3H7=>adduct. Author -also estimates the branching ratio of disproportionation to addition as 0.051 -MRH 30-Aug-2009 -""", -) - -entry( - index = 508, - label = "C_rad/H/NonDeC;C/H2/Nd_Csrad", - kinetics = ArrheniusEP( - A = (5.13e+13, 'cm^3/(mol*s)', '*|/', 2), - n = -0.35, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. i-C3H7 + n-C3H7 --> C3H6 + C3H8 - -pg. 945-946: Discussion on evaluated data - -Entry 42,41 (b): No data available at the time. Author estimates the rate coefficient - -expression of the addition rxn using the rate for i-C3H7+i-C3H7=>adduct, the rate -for n-C3H7+n-C3H7=>adduct, and the geometric mean rule. The author recommends -the branching ratio of disproportionation to addition reported by Gibian and -Corley (1973). -MRH 30-Aug-2009 -""", -) - -entry( - index = 509, - label = "C_rad/Cs3;C/H2/Nd_Csrad", - kinetics = ArrheniusEP( - A = (2.16e+14, 'cm^3/(mol*s)', '*|/', 2), - n = -0.75, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] Literature review.""", - longDesc = -u""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: t-C4H9 + n-C3H7 --> C3H6 + i-C4H10 - -pg. 45: Discussion on evaluated data - -Entry 44,41 (a): No data available at the time. Author estimates the rate expression - -for the combination rxn using the geometric mean rule (of the rxns t-C4H9+t-C4H9-->adduct -and n-C3H7+n-C3H7-->adduct). The author then estimates the disproportionation -rate expression using the branching ratio; the branching ratio is from "analogous -processes". -MRH 30-Aug-2009 -""", -) - -entry( - index = 510, - label = "Cd_pri_rad;C/H2/Nd_Csrad", - kinetics = ArrheniusEP( - A = (1.21e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H3 + n-C3H7 --> C3H6 + C2H4 - -pg. 922: Discussion on evaluated data - -Entry 41,19 (a): No data available at the time. Author estimates the rate coefficient - -based on the rxn C2H5+n-C3H7=C3H6=C2H6. -MRH 30-Aug-2009 -""", -) - -entry( - index = 510, - label = "S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd", - kinetics = ArrheniusEP( - A = (6.44e+08, 'cm^3/(mol*s)'), - n = 1.19, - alpha = 0, - E0 = (0.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Very rough based on R_Recomb #491""", -) - -entry( - index = 511, - label = "Ct_rad/Ct;C/H2/Nd_Csrad", - kinetics = ArrheniusEP( - A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. C2H + n-C3H7 --> C3H6 + C2H2 - -pg. 923: Discussion on evaluated data - -Entry 41,21 (a): No data available at the time. Author notes that the rxn is more exothermic - -than the rxn CH3+n-C3H7=C3H6+CH4 and suggests a rate coefficient 3x larger, -namely 1.0x10^-11 cm3/molecule/s. -MRH 30-Aug-2009 -""", -) - -entry( - index = 511, - label = "S_rad/NonDeS;S_Csrad", - kinetics = ArrheniusEP( - A = (6.44e+08, 'cm^3/(mol*s)'), - n = 1.19, - alpha = 0, - E0 = (0.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Very rough based on R_Recomb #491""", -) - -entry( - index = 512, - label = "O_pri_rad;C/H2/Nd_Csrad", - kinetics = ArrheniusEP( - A = (2.41e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review. OH + n-C3H7 --> C3H6 + H2O - -pg. 917: Discussion on evaluated data - -Entry 41,6 (a): No data available at the time. Author estimates rate coefficient based - -on the rate coefficient for OH+C2H5=C2H4+H2O, namely 4.0x10^-11 cm3/molecule/s. -MRH 30-Aug-2009 -""", -) - -entry( - index = 513, - label = "O2b;C/H/NdNd_Csrad", - kinetics = ArrheniusEP( - A = (1.2044e+10, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (1000, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] Literature review.""", - longDesc = -u""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: O2 + iC4H9 --> iC4H8 + HO2 - -pg. 52-53: Discussion on evaluated data - -Entry 45,3 (a): The author recommends a rate coefficient based on the experiments performed - -by Baker et al. (yielding a disproportionation-to-decomposition ratio) and the -current (Tsang) study's recommended iC4H9 unimolecular decomposition rate. -MRH 31-Aug-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (i-C4H9, carbon #2). The final result is 1.2044e+10 cm3/mol/s. -JDM 31-Mar-2010 -""", -) - -entry( - index = 514, - label = "Ct_rad/Ct;C/H/NdNd_Csrad", - kinetics = ArrheniusEP( - A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] Literature review.""", - longDesc = -u""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: C2H + i-C4H9 --> i-C4H8 + C2H2 - -pg. 61: Discussion on evaluated data - -Entry 45,21: No data available at the time. The author estimates the rate of - -disproportionation to be 1x10^-11 cm3/molecule/s. -*** NOTE: RMG_database previously had CH2_triplet as Y_rad_birad node, not Ct_rad *** - -MRH 30-Aug-2009 -""", -) - -entry( - index = 515, - label = "H_rad;C/H/NdNd_Csrad", - kinetics = ArrheniusEP( - A = (9.04e+11, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] Literature review.""", - longDesc = -u""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: H + i-C4H9 --> i-C4H8 + H2 - -pg. 53: Discussion on evaluated data - -Entry 45,4 (c): No data available at the time. The author estimates the disproportionation - -rate coefficent as half the rate of H+n-C3H7=C3H6+H2 (due to the presence of 2 -H-atoms on the alpha-carbon in n-C3H7 and only 1 on the alpha-carbon of i-C4H9). -The author also states that the branching ratio is pressure-dependent and supplies -fall-off tables and collisional efficiencies. -MRH 30-Aug-2009 -""", -) - -entry( - index = 516, - label = "C_methyl;C/H/NdNd_Csrad", - kinetics = ArrheniusEP( - A = (6.02e+12, 'cm^3/(mol*s)', '*|/', 2), - n = -0.32, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] Literature review.""", - longDesc = -u""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: CH3 + i-C4H9 --> i-C4H8 + CH4 - -pg. 58: Discussion on evaluated data - -Entry 45,16 (b): No data available at the time. The author estimates the disproportionation - -rate coefficient as half the rate of CH3+n-C3H7=C3H6+H2 (due to half as many H-atoms -on the alpha-carbon). -MRH 30-Aug-2009 -""", -) - -entry( - index = 517, - label = "C_rad/H2/Cs;C/H/NdNd_Csrad", - kinetics = ArrheniusEP( - A = (8.43e+11, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] Literature review.""", - longDesc = -u""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: C2H5 + i-C4H9 --> i-C4H8 + C2H6 - -pg. 59: Discussion on evaluated data - -Entry 45,17 (a): No direct measurements of either the addition or disproportionation rxns. - -The combination rate coefficient was computed using the geometric mean rule (of the -rxns C2H5+C2H5-->adduct and i-C4H9+i-C4H9-->adduct). The disproportionation rate -coefficient was computed using the disproportionation-to-combination ratio reported -by Gibian and Corley (1973). -MRH 30-Aug-2009 -""", -) - -entry( - index = 518, - label = "C_rad/H2/O;C/H/NdNd_Csrad", - kinetics = ArrheniusEP( - A = (2.41e+11, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] Literature review.""", - longDesc = -u""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: CH2OH + i-C4H9 --> i-C4H8 + CH3OH - -pg. 64: Discussion on evaluated data - -Entry 45,39 (c): No data available at the time. Author estimates the disproportionation rate - -coefficient as half the rate of CH2OH+n-C3H7=C3H6+CH3OH (due to half as many H-atoms -on the alpha-carbon). -*** NOTE: Although author states the the rate coefficient of CH2OH+i-C4H9=i-C4H8+CH3OH - -is half that of CH2OH+n-C3H7=C3H6+CH3OH, MRH finds them to be equal, both in the electronic -references and the online NIST database (kinetics.nist.gov). I am therefore -cutting the A in the RMG_database in two. *** -MRH 30-Aug-2009 -""", -) - -entry( - index = 519, - label = "C_rad/H2/Cd;C/H/NdNd_Csrad", - kinetics = ArrheniusEP( - A = (7.83e+11, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (-0.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] Literature review.""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + iC4H9 --> iC4H8 + C3H6 - -pg.270: Discussion on evaluated data - -Entry 47,45(a): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- -to-addition ratio of 0.04. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and iC4H9+iC4H9-->adduct. -MRH 31-Aug-2009 -""", -) - -entry( - index = 520, - label = "C_rad/H/NonDeC;C/H/NdNd_Csrad", - kinetics = ArrheniusEP( - A = (2.56e+13, 'cm^3/(mol*s)', '*|/', 2), - n = -0.35, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] Literature review.""", - longDesc = -u""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: i-C3H7 + i-C4H9 --> i-C4H8 + C3H8 - -pg. 65: Discussion on evaluated data - -Entry 45,42 (b): No data available at the time. Author estimates the disproportionation rate - -coefficient as half the rate of i-C3H7+n-C3H7=C3H6+C3H8 (due to half as many H-atoms -on the alpha-carbon). -*** NOTE: MRH computes half the rate of i-C3H7+n-C3H7=C3H6+C3H8 as 0.52x10^-11 * (300/T)^0.35, - -not 0.58x10^-11 * (300/T)^0.35. However, there may be a reason for the relatively -small discrepancy between the author's stated and implemented calculation. *** -MRH 30-Aug-2009 -""", -) - -entry( - index = 521, - label = "C_rad/Cs3;C/H/NdNd_Csrad", - kinetics = ArrheniusEP( - A = (1.08e+14, 'cm^3/(mol*s)', '*|/', 2), - n = -0.75, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] Literature review.""", - longDesc = -u""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: t-C4H9 + i-C4H9 --> i-C4H8 + i-C4H10 - -pg. 66: Discussion on evaluated data - -Entry 45,44 (b): No data available at the time. Author estimates the disproportionation rate - -coefficient as half the rate of t-C4H9+n-C3H7=C3H6+i-C4H10 (due to half as many H-atoms -on the alpha-carbon). -*** NOTE: Although author states the the rate coefficient of t-C4H9+i-C4H9=i-C4H8+i-C4H10 - -is half that of t-C4H9+n-C3H7=C3H6+i-C4H10, MRH finds them to be equal, both in the electronic -references and the online NIST database (kinetics.nist.gov). I am therefore -cutting the A in the RMG_database in two. *** -MRH 30-Aug-2009 -""", -) - -entry( - index = 522, - label = "Cd_pri_rad;C/H/NdNd_Csrad", - kinetics = ArrheniusEP( - A = (8.43e+11, 'cm^3/(mol*s)', '*|/', 4), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] Literature review.""", - longDesc = -u""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: C2H3 + i-C4H9 --> i-C4H8 + C2H4 - -pg. 60: Discussion on evaluated data - -Entry 45,19 (b): No data available at the time. Author estimates the disproportionation rate - -coefficient based on the rate of C2H5+i-C4H9=i-C4H8+C2H6. -MRH 30-Aug-2009 -""", -) - -entry( - index = 523, - label = "O_pri_rad;C/H/NdNd_Csrad", - kinetics = ArrheniusEP( - A = (1.21e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] Literature review.""", - longDesc = -u""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: OH + i-C4H9 --> i-C4H8 + H2O - -pg. 55: Discussion on evaluated data - -Entry 45,6 (a): No data available at the time. Author estimates the disproportionation rate - -coefficient as half the rate of OH+n-C3H7=C3H6+H2O (due to half as many H-atoms -on the alpha-carbon). -MRH 30-Aug-2009 -""", -) - -entry( - index = 524, - label = "O2b;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (6.022e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (13.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] Literature review.""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: O2 + C3H5 --> H2C=C=CH2 + HO2 - -pg.251: Discussion on evaluated data - -*** UPPER LIMIT *** - -Entry 47,3(b): The author states that there is uncertainty whether this rxn is appreciable - -at high temperatures. There were conflicting results published regarding the -significance above 461K (Morgan et al. and Slagle and Gutman). The author thus -decides to place an upper limit on the rate coefficient of 2x10^-12 * exp(-6820/T) -cm3/molecule/s. The author further notes that this upper limit assumes no -contribution from a complex rearrangement of the adduct. Finally, the author -notes that this rxn should not be significant in combustion situations. -MRH 31-Aug-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (allyl, carbon #2). The final result is 6.022e+11 cm3/mol/s, Ea = 13.55 kcal/mol. -JDM 31-Mar-2010 -""", -) - -entry( - index = 526, - label = "C_methyl;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (3.01e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: CH3 + C3H5 --> H2C=C=CH2 + CH4 - -pg.257: Discussion on evaluated data - -Entry 47,16(a): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- -to-addition ratio of 0.03. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and CH3+CH3-->adduct. -NOTE: The Ea reported in the discussion is Ea/R=-132 Kelvin. However, in the table near - -the beginning of the review article (summarizing all reported data) and in the NIST -online database (kinetics.nist.gov), the reported Ea/R=-66 Kelvin. MRH took the -geometric mean of the allyl combination rxn (1.70x10^-11 * exp(132/T)) and methyl -combination rxn (1.68x10^-9 * T^-0.64) to obtain 1.69x10^-11 * T^-0.32 * exp(66/T). -Multiplying by 0.03 results in the recommended rate coefficient expression. -MRH 31-Aug-2009 -""", -) - -entry( - index = 527, - label = "C_rad/H2/Cs;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (9.64e+11, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C2H5 + C3H5 --> H2C=C=CH2 + C2H6 - -pg.259: Discussion on evaluated data - -Entry 47,17(a): The recommended rate expression is derived from the experimentally- - -determined disproportionation-to-addition ratio of 0.047 (James and Troughton) -and the addition rate rule (C2H5+C3H5-->adduct) calculated using the geometric -mean rule of the rxns C2H5+C2H5-->adduct and C3H5+C3H5-->adduct. -MRH 31-Aug-2009 -""", -) - -entry( - index = 528, - label = "C_rad/H2/Cd;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (8.43e+10, 'cm^3/(mol*s)', '*|/', 2.5), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + C3H5 --> H2C=C=CH2 + C3H6 - -pg.271-272: Discussion on evaluated data - -Entry 47,47(b): The recommended rate expression is derived from the experimentally- - -determined disproportionation-to-addition ratio of 0.008 (James and Kambanis) -and the addition rate rule (C3H5+C3H5-->adduct) calculated based on the results -of Tulloch et al. -MRH 31-Aug-2009 -""", -) - -entry( - index = 529, - label = "C_rad/H/NonDeC;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (4.58e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: iC3H7 + C3H5 --> H2C=C=CH2 + C3H8 - -pg.268: Discussion on evaluated data - -Entry 47,42(b): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values -for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.04. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. -MRH 31-Aug-2009 -""", -) - -entry( - index = 530, - label = "C_rad/Cs3;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (2.89e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: tC4H9 + C3H5 --> H2C=C=CH2 + iC4H10 - -pg.269: Discussion on evaluated data - -Entry 47,44(b): No data available at the time. Recommended rate coefficient expression - -based on "allyl and alkyl radicals behaving in similar fashion" (possibly referencing -Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.04. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and tC4H9+tC4H9-->adduct. -MRH 31-Aug-2009 -""", -) - -entry( - index = 531, - label = "Cd_pri_rad;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (2.41e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C2H3 + C3H5 --> H2C=C=CH2 + C2H4 - -pg.261-262: Discussion on evaluated data - -Entry 47,19(d): No data available at the time. Author recommends a rate coefficient - -of 4x10^-12 cm3/molecule/s for the disproportionation rxn. -MRH 31-Aug-2009 -""", -) - -entry( - index = 532, - label = "O_pri_rad;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: OH + C3H5 --> H2C=C=CH2 + H2O - -pg.253: Discussion on evaluated data - -Entry 47,6(a): No data available at the time. Author recommends a rate coefficient - -of 1x10^-11 cm3/molecule/s, based on "comparable rxns". -MRH 31-Aug-2009 -""", -) - -entry( - index = 533, - label = "O2b;O_Csrad", - kinetics = ArrheniusEP( - A = (5.7209e+12, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (298, 'K'), - ), - rank = 9, - shortDesc = u"""Atkinson et al [98] literature review.""", - longDesc = -u""" -[98] Atkinson, R.; Baulch, D.L.; Cox, R.A.; Crowley, J.N.; Hampson, R.F., Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J. "Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry,", 2001. -Literature review: CH3CHOH + O2 --> CH3CHO + HO2 - -Recommended value is k298. This reference just gives a table of results, - -with no discussion on how the preferred numbers were arrived at. -MRH 31-Aug-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH3CHOH, oxygen atom). The final result is 5.7209e+12 cm3/mol/s. -JDM 31-Mar-2010 -""", -) - -entry( - index = 534, - label = "O2b;O_Csrad", - kinetics = ArrheniusEP( - A = (2.92067e+12, 'cm^3/(mol*s)', '*|/', 1.3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (298, 'K'), - ), - rank = 9, - shortDesc = u"""Atkinson et al [98] literature review.""", - longDesc = -u""" -[98] Atkinson, R.; Baulch, D.L.; Cox, R.A.; Crowley, J.N.; Hampson, R.F., Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J. "Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry,", 2001. -Literature review: CH2OH + O2 --> CH2O + HO2 - -Recommended value is k298. This reference just gives a table of results, - -with no discussion on how the preferred numbers were arrived at. -MRH 31-Aug-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH2OH, oxygen atom). The final result is 2.92067e+12 cm3/mol/s. -JDM 31-Mar-2010 -""", -) - -entry( - index = 535, - label = "O2b;O_Csrad", - kinetics = ArrheniusEP( - A = (2.74001e+12, 'cm^3/(mol*s)', '*|/', 1.3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol', '+|-', 0.4), - Tmin = (200, 'K'), - Tmax = (300, 'K'), - ), - rank = 9, - shortDesc = u"""DeMore et al [183] literature review.""", - longDesc = -u""" -[183] DeMore, W.B.; Sander, S.P.; Golden, D.M.; Hampson, R.F.; Kurylo, M.J.; Howard, C.J.; Ravishankara, A.R.; Kolb, C.E.; Molina, M.J.; JPL Publication 97-4 -Literature review: CH2OH + O2 --> CH2O + HO2 - -pg.62 D38: Discussion on evaluated data - -pg.22: Recommended A-factor and E/R parameter values - -MRH 1-Sept-2009 - -Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH2OH, oxygen atom). The final result is 2.74001e+12 cm3/mol/s. -JDM 31-Mar-2010 -""", -) - -entry( - index = 536, - label = "O_atom_triplet;O_Csrad", - kinetics = ArrheniusEP( - A = (9.04e+13, 'cm^3/(mol*s)', '+|-', 3.01e+13), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (298, 'K'), - ), - rank = 5, - shortDesc = u"""Grotheer et al [189].""", - longDesc = -u""" -[189] Grotheer, H.; Riekert, G.; Walter, D.; Just, T. Symp. Int. Combust. Proc. 1989, 22, 963. -Absolute value measured directly. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 3.0E+13 - -O + CH2OC --> OH + CH2O, O + CH3CHOH --> OH + CH3CHO - -O+CH2OH --> OH+CH2O && O+CH3CHOH --> OH+CH3CHO - -pg.963: Measured rate coefficients mentioned in abstract as k_2M and k_2E. - -pg.965-967: Discussion on measured rate coefficients. - -MRH 1-Sept-2009 -""", -) - -entry( - index = 537, - label = "CH2_triplet;O_Csrad", - kinetics = ArrheniusEP( - A = (1.21e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [90] Literature review.""", - longDesc = -u""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH2 + CH2OH --> CH3 + CH2O - -pg. 505: Discussion on evaluated data - -Entry 39,26 (b): CH2OH + CH2(triplet) --> CH3 + CH2O - -Author estimates the rate of disproportionation as 2.0x10^-12 cm3/molecule/s. No data at the time. - -MRH 30-Aug-2009 -""", -) - -entry( - index = 538, - label = "H_rad;O_Csrad", - kinetics = ArrheniusEP( - A = (2e+13, 'cm^3/(mol*s)', '+|-', 1e+13), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (295, 'K'), - ), - rank = 9, - shortDesc = u"""Edelbuttel-Einhaus et al [190].""", - longDesc = -u""" -[190] Edelbuttel-Einhaus, J.; Hoyermann, K.; Rohde, G.; Seeba, J. Symp. Int. Combust. Proc. 1992, 22, 661. -Data derived from fitting to a complex mechanism. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 1.0E+13 - -H + CH3CHOH --> H2 + CH3CHO - -H+CH3CHOH --> H2+CH3CHO - -pg.661: Measured rate coefficient mentioned in abstract as k6. - -pg.665-666: Discussion on measured rate coefficient. The reported rate coefficient is - -for H+CH3CHOH --> products, making this an UPPER LIMIT. The rate coefficient -was calculated based on the rate coefficient of the rxn C2H5+H --> CH3+CH3; the -value the authors used was 3.6x10^13 cm3/mol/s. -MRH 1-Sept-2009 -""", -) - -entry( - index = 539, - label = "H_rad;O_Csrad", - kinetics = ArrheniusEP( - A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [90] Literature review.""", - longDesc = -u""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: H + CH2OH --> H2 + CH2O - -pg. 496-497: Discussion on evaluated data - -Entry 39,4 (a): CH2OH + H --> H2 + CH2O - -Author estimates disproportionation rate will be faster than the H+C2H5=H2+C2H4 reaction - -and reports rate coefficient as 1.0x10^-11 cm3/molecule/s. No data at the time. -MRH 30-Aug-2009 -""", -) - -entry( - index = 540, - label = "C_methyl;O_Csrad", - kinetics = ArrheniusEP( - A = (8.49e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (298, 'K'), - ), - rank = 5, - shortDesc = u"""Pagsberg et al [191].""", - longDesc = -u""" -[191] Pagsberg, P.; Munk, J.; Sillesen, A.; Anastasi, C. Chem. Phys. Lett. 1988, 146, 375. -Absolute value measured directly. Excitatio: electron beam, analysis: Vis-UV absorption. - -CH2OH + CH3 --> CH2O + CH4 - -pg.378 Table 2: Formation and decay rates of CH2OH, CH3, and OH observed by pulse radiolysis of - -gas mixtures of varying composition. Chemical composition of systems A-E as in Table 1. -The authors note below Table 2 that the reported rate coefficient for CH3+CH2OH is an - -"adjustment of model to reproduce the observed decay rates of CH3 and CH2OH". -MRH is skeptical of data, as this specific rxn is not directly referenced in the article, - -nor do the authors address whether other channels besides -->CH4+CH2O exist / are significant. -The value of A in the database is consistent with that reported in Table 2. -MRH 1-Sept-2009 -""", -) - -entry( - index = 541, - label = "C_methyl;O_Csrad", - kinetics = ArrheniusEP( - A = (2.41e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [90] Literature review.""", - longDesc = -u""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH3 + CH2OH --> CH4 + CH2O - -pg. 500-501: Discussion on evaluated data - -Entry 39,16 (b): CH2OH + CH3 --> CH4 + CH2O - -Author estimates ratio of disproportionation rate to addition rate to be 0.2, - -namely 4x10^-12 cm3/molecule/s. No data at the time. -MRH 30-Aug-2009 -""", -) - -entry( - index = 542, - label = "C_rad/H2/Cs;O_Csrad", - kinetics = ArrheniusEP( - A = (2.41e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [90] Literature review.""", - longDesc = -u""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: C2H5 + CH2OH --> C2H6 + CH2O - -pg. 502: Discussion on evaluated data - -Entry 39,17 (b): C2H5 + CH2OH --> C2H6 + CH2O - -Author estimates the disproportionation rate coefficient as 4x10^-12 cm3/molecule/s. - -No data at the time. -MRH 30-Aug-2009 -""", -) - -entry( - index = 543, - label = "C_rad/H2/Cd;O_Csrad", - kinetics = ArrheniusEP( - A = (1.81e+13, 'cm^3/(mol*s)', '*|/', 2.5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] Literature review.""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + CH2OH --> CH2O + C3H6 - -pg.267: Discussion on evaluated data - -Entry 47,39: No data available at the time. Author notes that combination of these two - -reactants will form 3-butene-1-ol which should decompose under combustion conditions -to form C3H6 + CH2O (same products). The author therefore recommends a rate -coefficient of 3x10^-11 cm3/molecule/s. -MRH 31-Aug-2009 -""", -) - -entry( - index = 544, - label = "C_rad/H2/O;O_Csrad", - kinetics = ArrheniusEP( - A = (4.82e+12, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [90] Literature review.""", - longDesc = -u""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH2OH + CH2OH --> CH3OH + CH2O - -pg. 506: Discussion on evaluated data - -Entry 39,39 (b): CH2OH + CH2OH --> CH3OH + CH2O - -Meier, et al. (1985) measured the rate of addition + disproportionation. Tsang estimates - -a disproportionation to combination ratio of 0.5 -NOTE: Rate coefficient given in table at beginning of reference (summarizing all data - -presented) gives k_a+b = 2.4x10^-11, leading to k_b = 8x10^-12. NIST's online -database (kinetics.nist.gov) reports this number as well. However, the discussion -on pg. 506 suggests k_a+b = 1.5x10^-11, leading to k_b = 5x10^-12. -MRH 30-Aug-2009 - -*** NEED TO INVESTIGATE *** -""", -) - -entry( - index = 545, - label = "C_rad/H/NonDeC;O_Csrad", - kinetics = ArrheniusEP( - A = (2.35e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] Literature review.""", - longDesc = -u""" -[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. -Literature review: CH2OH + i-C3H7 = C3H8 + CH2O - -pg. 945: Discussion on evaluated data - -Entry 42,39 (b): No data available at the time. Author suggests rate coefficient based - -on rxn C2H5+i-C3H7=C3H8+C2H4, namely 3.9x10^-12 cm3/molecule/s -MRH 30-Aug-2009 -""", -) - -entry( - index = 546, - label = "C_rad/Cs3;O_Csrad", - kinetics = ArrheniusEP( - A = (3.47e+14, 'cm^3/(mol*s)', '*|/', 3), - n = -0.75, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] Literature review.""", - longDesc = -u""" -[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. -Literature review: t-C4H9 + CH2OH = CH2O + i-C4H10 - -pg. 44: Discussion on evaluated data - -Entry 44,39 (a): No data available at the time. Author estimates the addition rxn rate - -coefficient based on the rate for t-C4H9+C2H5-->adduct. The author uses a -disproportionation-to-addition ratio of 0.52 to obtain the reported rate coefficient -expression. -*** NOTE: Previous value in RMG was for k_c (the addition rxn). I have changed it to match - -the rate for the disproportionation rxn. *** -MRH 30-Aug-2009 -""", -) - -entry( - index = 547, - label = "Cd_pri_rad;O_Csrad", - kinetics = ArrheniusEP( - A = (3.01e+13, 'cm^3/(mol*s)', '*|/', 2.5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [90] Literature review.""", - longDesc = -u""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH2OH + C2H3 --> C2H4 + CH2O - -pg. 503: Discussion on evaluated data - -Entry 39,19 (a): CH2OH + C2H3 --> C2H4 + CH2O - -Author suggests a disproportionation rate coefficient near the collision limit, due - -to rxn's exothermicity. No data available at the time. -MRH 30-Aug-2009 -""", -) - -entry( - index = 549, - label = "CO_pri_rad;O_Csrad", - kinetics = ArrheniusEP( - A = (1.81e+14, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [90] Literature review.""", - longDesc = -u""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: HCO + CH2OH --> CH2O + CH2O - -pg. 500: Discussion on evaluated data - -Entry 39,15 (b): CH2OH + HCO --> 2 CH2O - -Author estimates a disproportionation rate coefficient of 3x10^-11 cm3/molecule/s. - -No data available at the time. -MRH 30-Aug-2009 -""", -) - -entry( - index = 550, - label = "O_pri_rad;O_Csrad", - kinetics = ArrheniusEP( - A = (2.41e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [90] Literature review.""", - longDesc = -u""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: OH + CH2OH --> H2O + CH2O - -pg. 497: Discussion on evaluated data - -Entry 39,6: CH2OH + OH --> H2O + CH2O - -Author estimates a disproportionation rate coefficient of 4x10^-11 cm3/molecule/s. - -No data available at the time. -MRH 30-Aug-2009 -""", -) - -entry( - index = 551, - label = "O_rad/NonDeC;O_Csrad", - kinetics = ArrheniusEP( - A = (2.41e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [90] Literature review.""", - longDesc = -u""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: CH3O + CH2OH --> CH3OH + CH2O - -pg. 505: Discussion on evaluated data - -Entry 39,24: CH2OH + CH3O --> CH3OH + CH2O - -Author estimates a disproportionation rate coefficient of 4x10^-11 cm3/molecule/s. - -No data available at the time. -MRH 30-Aug-2009 -""", -) - -entry( - index = 552, - label = "O_rad/NonDeO;O_Csrad", - kinetics = ArrheniusEP( - A = (1.21e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [90] Literature review.""", - longDesc = -u""" -[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. -Literature review: HO2 + CH2OH --> CH3OH + H2O2 - -pg. 498: Discussion on evaluated data - -Entry 39,7: CH2OH + HO2 --> H2O2 + CH2O - -Author recommends a disproportionation rate coefficient of 2x10^-11 cm3/molecules/s. - -No data available at the time. -MRH 30-Aug-2009 -""", -) - -entry( - index = 553, - label = "S_rad/NonDeC;Cmethyl_Srad", - kinetics = ArrheniusEP( - A = (9.79e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (298, 'K'), - ), - rank = 9, - shortDesc = u"""Tycholiz et al [A].""", -) - -entry( - index = 554, - label = "C_rad/H/CsS;C/H2/Nd_Csrad", - kinetics = ArrheniusEP( - A = (3.37e-06, 'cm^3/(mol*s)'), - n = 4.35, - alpha = 0, - E0 = (1.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", -) - -entry( - index = 555, - label = "O2b;O_Csrad", - kinetics = ArrheniusEP( - A = (3.7e+16, 'cm^3/(mol*s)'), - n = -1.63, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (250, 'K'), - Tmax = (1000, 'K'), - ), - rank = 9, - shortDesc = u"""S.S. Merchant estimate""", - longDesc = -u""" -Estimate on basis of C3H7 + O2 rate from NIST kinetic datbase, Measurements, Theory, and Modeling of OH Formation in Ethyl + O2 and Propyl + O2 Reactions -ref: DOI: 10.1021/jp0221946 -""", -) - -entry( - index = 555, - label = "O2b;Cmethyl_Csrad/H/Cd", - kinetics = ArrheniusEP( - A = (7.23e+12, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - alpha = 0, - E0 = (22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""S.S. Merchant estimate""", - longDesc = -u""" -SSM estimate based on Miyoshi rate rule for secondary carbon in dx.doi.org/10.1021/jp112152n, -modified to account for allylic stability (+7 kcal) -""", -) - -entry( - index = 556, - label = "O2b;XH_Rrad_birad", - kinetics = ArrheniusEP( - A = (5e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""A.G. Vandeputte estimated value""", -) - -entry( - index = 556, - label = "Y_rad_birad_trirad_quadrad;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (1e+09, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Estimated value, AG Vandeputte""", -) - -entry( - index = 557, - label = "O2b;C/H2/De_Csrad", - kinetics = ArrheniusEP( - A = (1e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Estimated value, AG Vandeputte""", -) - -entry( - index = 558, - label = "O2b;C/H2/Nd_Rrad", - kinetics = ArrheniusEP( - A = (1e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Estimated value, AG Vandeputte""", -) - -entry( - index = 559, - label = "O2b;C/H2/De_Rrad", - kinetics = ArrheniusEP( - A = (1e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Estimated value, AG Vandeputte""", -) - -entry( - index = 560, - label = "O2b;C/H/NdNd_Rrad", - kinetics = ArrheniusEP( - A = (1e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Estimated value, AG Vandeputte""", -) - -entry( - index = 561, - label = "O2b;C/H/NdDe_Rrad", - kinetics = ArrheniusEP( - A = (1e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Estimated value, AG Vandeputte""", -) - -entry( - index = 562, - label = "O2b;C/H/DeDe_Rrad", - kinetics = ArrheniusEP( - A = (1e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Estimated value, AG Vandeputte""", -) - -entry( - index = 600, - label = "NH2_rad;O_Orad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (-1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2 + HO2 = NH3 + O2 (B&D #14d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 601, - label = "O2b;N3d/H_d_Nrad", - kinetics = ArrheniusEP( - A = (1.2e+12, 'cm^3/(mol*s)'), - n = -0.34, - alpha = 0, - E0 = (0.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NNH + O2 = N2 + HO2 (B&D #28b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 602, - label = "H_rad;N3d/H_d_Nrad", - kinetics = ArrheniusEP( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NNH + H = N2 + H2 (B&D #28c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 603, - label = "O_pri_rad;N3d/H_d_Nrad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NNH + OH = N2 + H2O (B&D #28d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 604, - label = "O_atom_triplet;N3d/H_d_Nrad", - kinetics = ArrheniusEP( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NNH + O = N2 + OH (B&D #28e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 605, - label = "NH2_rad;N3d/H_d_Nrad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (-1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NNH + NH2 = N2 + NH3 (B&D #28f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 606, - label = "O_rad/NonDeO;N3d/H_d_Nrad", - kinetics = ArrheniusEP( - A = (14000, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NNH + HO2 = N2 + H2O2 (B&D #28g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 607, - label = "N3d_rad/O;N3d/H_d_Nrad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NNH + NO = N2 + HNO (B&D #28h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 608, - label = "H_rad;N3s/H2_s_Nbirad", - kinetics = ArrheniusEP( - A = (4.8e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2NN + H = NNH + H2 (B&D #30c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 609, - label = "O_atom_triplet;N3s/H2_s_Nbirad", - kinetics = ArrheniusEP( - A = (3.3e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2NN + O = NNH + OH (B&D #30d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 610, - label = "O_pri_rad;N3s/H2_s_Nbirad", - kinetics = ArrheniusEP( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2NN + OH = NNH + H2O (B&D #30e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 611, - label = "C_methyl;N3s/H2_s_Nbirad", - kinetics = ArrheniusEP( - A = (1.6e+06, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (0.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2NN + CH3 = NNH + CH4 (B&D #30f3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 612, - label = "NH2_rad;N3s/H2_s_Nbirad", - kinetics = ArrheniusEP( - A = (1.8e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (-1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2NN + NH2 = NNH + NH3 (B&D #30g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 613, - label = "O_rad/NonDeO;N3s/H2_s_Nbirad", - kinetics = ArrheniusEP( - A = (29000, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2NN + HO2 = NNH + H2O2 (B&D #30h2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 614, - label = "H_rad;N3s/H2_s_Nrad", - kinetics = ArrheniusEP( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H3 + H = N2H2 + H2 (B&D #31b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 615, - label = "O_atom_triplet;N3s/H2_s_Nrad", - kinetics = ArrheniusEP( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H3 + O = N2H2 + OH (B&D #31c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 616, - label = "O_pri_rad;N3s/H2_s_Nrad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H3 + OH = N2H2 + H2O (B&D #31d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 617, - label = "C_methyl;N3s/H2_s_Nrad", - kinetics = ArrheniusEP( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (1.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H3 + CH3 = N2H2 + CH4 (B&D #31e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 618, - label = "NH2_rad;N3s/H2_s_Nrad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (-1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H3 + NH2 = N2H2 + NH3 (B&D #31f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 619, - label = "O_rad/NonDeO;N3s/H2_s_Nrad", - kinetics = ArrheniusEP( - A = (29000, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H3 + HO2 = N2H2 + H2O2 (B&D #31g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 620, - label = "N3s_rad/H/NonDeN;O_Orad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (2.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H3 + HO2 = N2H4 + O2 (B&D #31g3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 621, - label = "H_rad;N3s/H2_s_Orad", - kinetics = ArrheniusEP( - A = (4.8e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (1.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2O + H = HNO + H2 (B&D #37c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 622, - label = "O_atom_triplet;N3s/H2_s_Orad", - kinetics = ArrheniusEP( - A = (3.3e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (0.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2O + O = HNO + OH (B&D #37d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 623, - label = "O_pri_rad;N3s/H2_s_Orad", - kinetics = ArrheniusEP( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2O + OH = HNO + H2O (B&D #37e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 624, - label = "C_methyl;N3s/H2_s_Orad", - kinetics = ArrheniusEP( - A = (1.6e+06, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (2.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2O + CH3 = CH4 + HNO (B&D #37f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 625, - label = "NH2_rad;N3s/H2_s_Orad", - kinetics = ArrheniusEP( - A = (1.8e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (-1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2O + NH2 = HNO + NH3 (B&D #37g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 626, - label = "O_rad/NonDeO;N3s/H2_s_Orad", - kinetics = ArrheniusEP( - A = (29000, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2O + HO2 = HNO + H2O2 (B&D #37h1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 627, - label = "O_rad/NonDeN;O_Orad", - kinetics = ArrheniusEP( - A = (29000, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2O + HO2 = NH2OH + O2 (B&D #37h2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 628, - label = "H_rad;O_Nrad", - kinetics = ArrheniusEP( - A = (4.8e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (0.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNOH + H = HNO + H2 (B&D #38b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 629, - label = "O_atom_triplet;O_Nrad", - kinetics = ArrheniusEP( - A = (3.3e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNOH + O = HNO + OH (B&D #38c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 630, - label = "O_pri_rad;O_Nrad", - kinetics = ArrheniusEP( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNOH + OH = HNO + H2O (B&D #38d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 631, - label = "C_methyl;O_Nrad", - kinetics = ArrheniusEP( - A = (1.6e+06, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNOH + CH3 = CH4 + HNO (B&D #38e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 632, - label = "NH2_rad;O_Nrad", - kinetics = ArrheniusEP( - A = (1.8e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (-1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNOH + NH2 = HNO + NH3 (B&D #38f3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 633, - label = "O_rad/NonDeO;O_Nrad", - kinetics = ArrheniusEP( - A = (29400, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNOH + HO2 = HNO + H2O2 (B&D #38g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 634, - label = "N3s_rad/H/NonDeO;O_Orad", - kinetics = ArrheniusEP( - A = (29000, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNOH + HO2 = NH2OH + O2 (B&D #38g3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 635, - label = "O_rad/NonDeO;Cds/H2_d_N3rad", - kinetics = ArrheniusEP( - A = (14000, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (-1.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CN + HO2 = HCN + H2O2 (B&D #45b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 636, - label = "N3d_rad/C;O_Orad", - kinetics = ArrheniusEP( - A = (14000, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (-1.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CN + HO2 = H2CNH + O2 (B&D #45b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 637, - label = "C_methyl;Cds/H2_d_N3rad", - kinetics = ArrheniusEP( - A = (810000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (-1.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CN + CH3 = HCN + CH4 (B&D #45d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 638, - label = "O_pri_rad;Cds/H2_d_N3rad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CN + OH = HCN + H2O (B&D #45e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 639, - label = "H_rad;Cds/H2_d_N3rad", - kinetics = ArrheniusEP( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CN + H = HCN + H2 (B&D #45g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 640, - label = "NH2_rad;Cds/H2_d_N3rad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (-1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CN + NH2 = HCN + NH3 (B&D #45h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 641, - label = "O_atom_triplet;Cds/H2_d_N3rad", - kinetics = ArrheniusEP( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CN + O = HCN + OH (B&D #45i1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 642, - label = "H_rad;N3d/H_d_Crad", - kinetics = ArrheniusEP( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HCNH + H = HCN + H2 (B&D #46a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 643, - label = "O_atom_triplet;N3d/H_d_Crad", - kinetics = ArrheniusEP( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HCNH + O = HCN + OH (B&D #46b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 644, - label = "O_pri_rad;N3d/H_d_Crad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HCNH + OH = HCN + H2O (B&D #46c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 645, - label = "C_methyl;N3d/H_d_Crad", - kinetics = ArrheniusEP( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (-1.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HCNH + CH3 = HCN + CH4 (B&D #46d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 646, - label = "H_rad;Cmethyl_Nrad", - kinetics = ArrheniusEP( - A = (7.2e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NH + H = H2CNH + H2 (B&D #49b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 647, - label = "O_atom_triplet;Cmethyl_Nrad", - kinetics = ArrheniusEP( - A = (5e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NH + O = H2CNH + OH (B&D #49c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 648, - label = "O_pri_rad;Cmethyl_Nrad", - kinetics = ArrheniusEP( - A = (3.6e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NH + OH = H2CNH + H2O (B&D #49d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 649, - label = "C_methyl;Cmethyl_Nrad", - kinetics = ArrheniusEP( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (-1.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NH + CH3 = H2CNH + CH4 (B&D #49e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 650, - label = "H_rad;N3s/H2_s_Cssrad", - kinetics = ArrheniusEP( - A = (4e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH2NH2 + H = H2CNH + H2 (B&D #50b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 651, - label = "O_atom_triplet;N3s/H2_s_Cssrad", - kinetics = ArrheniusEP( - A = (3.3e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH2NH2 + O = H2CNH + OH (B&D #50c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 652, - label = "O_pri_rad;N3s/H2_s_Cssrad", - kinetics = ArrheniusEP( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH2NH2 + OH = H2CNH + H2O (B&D #50d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 653, - label = "C_methyl;N3s/H2_s_Cssrad", - kinetics = ArrheniusEP( - A = (1.6e+06, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (-0.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH2NH2 + CH3 = H2CNH + CH4 (B&D #50e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 654, - label = "H_rad;Cds/H2_d_N5dcrad/O", - kinetics = ArrheniusEP( - A = (4.8e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH2NO + H = HCNO + H2 -The reacting structures are CH2=[N.+][O-] + R = [CH]#[N+][O-] + RH -(D&B #57c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 655, - label = "O_pri_rad;Cds/H2_d_N5dcrad/O", - kinetics = ArrheniusEP( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH2NO + OH = HCNO + H2O -(D&B #57e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 656, - label = "C_methyl;Cds/H2_d_N5dcrad/O", - kinetics = ArrheniusEP( - A = (1.6e+06, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (-1.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH2NO + CH3 = HCNO + CH4 -(D&B #57f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 657, - label = "NH2_rad;Cds/H2_d_N5dcrad/O", - kinetics = ArrheniusEP( - A = (1.8e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (-1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH2NO + NH2 = HCNO + NH3 -(D&B #57g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 658, - label = "C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd", - kinetics = ArrheniusEP( - A = (5e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Estimated by S.S. Merchant""", - longDesc = -u""" -Estimating rate coefficient for cyclopentadienyl radical + butadieneyl radical -NIST estimate for allyl + iso-butyl is 8E+11 at 1000 K, however in our system the butadieneyl radical is also resonance stabilized -and it will be harder to break the bond to give butadiene + cyclopentadiene. Currently estimate it to be a factor of 5 slower. -""", + shortDesc = u"""Estimated value, AG Vandeputte""", ) diff --git a/input/kinetics/families/Disproportionation/training/dictionary.txt b/input/kinetics/families/Disproportionation/training/dictionary.txt index b9ec9d39c0..6d81b76f72 100644 --- a/input/kinetics/families/Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/Disproportionation/training/dictionary.txt @@ -16,36 +16,900 @@ multiplicity 2 3 *4 H u0 p0 c0 {1,S} CH2O +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 *1 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CH3O +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} + +C2H3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H2 +1 *1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H4 1 *3 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 O u0 p2 c0 {1,D} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -C2H +CH2 +multiplicity 3 +1 *1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 multiplicity 2 -1 *1 C u1 p0 c0 {2,T} -2 C u0 p0 c0 {1,T} {3,S} -3 H u0 p0 c0 {2,S} +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} -CH3O +H multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {5,S} +1 *1 H u1 p0 c0 + +H2 +1 *1 H u0 p0 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CH4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} + +C2H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H6 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CH3O-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH4O +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} 5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} -C2H3 +C3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C3H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C4H10 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C2H3-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H4-2 +1 *1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} + +HO multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,D} +1 *1 O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} -3 *2 C u0 p0 c0 {1,D} {4,S} {5,S} + +H2O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} + +CH3O-3 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} + +CH2O-2 +1 *3 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C3H7-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C3H6-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C2H3S +multiplicity 2 +1 *1 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C2H4S +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 H u0 p0 c0 {1,S} + +C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C2H5S +multiplicity 2 +1 *3 S u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} 4 *4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} -C2H2 -1 *1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} +C4H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C2H4S-2 +1 *3 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C5H7 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 *4 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C4H9-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H8-2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *3 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CH3S +multiplicity 2 +1 *1 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH4S +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} + +HS2 +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C5H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *3 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 *4 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +H2S2 +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {2,S} + +C5H8-2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CH3S-2 +multiplicity 2 +1 *2 S u0 p2 c0 {2,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} + +CH2S +1 *2 S u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C3H5-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H4 +1 *3 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +O +multiplicity 3 +1 *1 O u2 p2 c0 + +HO-2 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +CHO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CH2O-3 +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH3O-4 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH4O-2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {1,S} + +HO2-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2O2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} 3 *4 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} +CH3S-3 +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} + +CH2S-2 +1 *3 S u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C2H5S-2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C2H6S +1 S u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C4H7-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H6 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *3 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *2 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H7-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H6-2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C5H9-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *3 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *4 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H8-3 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 *3 C u0 p0 c0 {2,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C6H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,S} {6,D} {9,S} +4 *3 C u1 p0 c0 {1,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 *4 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H8 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {1,S} {6,D} {8,S} +4 *3 C u0 p0 c0 {1,D} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +HO2-3 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} + +H2N +multiplicity 2 +1 *1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H3N +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} + +O2-2 +1 *2 O u0 p2 c0 {2,D} +2 *3 O u0 p2 c0 {1,D} + +HN2 +multiplicity 2 +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *3 N u1 p1 c0 {1,D} +3 *4 H u0 p0 c0 {1,S} + +N2 +1 *2 N u0 p1 c0 {2,T} +2 *3 N u0 p1 c0 {1,T} + +NO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *1 N u1 p1 c0 {1,D} + +HNO +1 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *4 H u0 p0 c0 {2,S} + +H2N2 +multiplicity 3 +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 N u2 p1 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H3N2 +multiplicity 2 +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 N u1 p1 c0 {1,S} {5,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +H2N2-2 +1 *3 N u0 p1 c0 {2,D} {3,S} +2 *2 N u0 p1 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H3N2-2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +H4N2 +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +H2NO +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 *2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} + +HNO-2 +1 *3 O u0 p2 c0 {2,D} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +H2NO-2 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +H3NO +1 *1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} + +H2NO-3 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *3 N u1 p1 c0 {1,S} {4,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HNO-3 +1 *2 O u0 p2 c0 {2,D} +2 *3 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +H2NO-4 +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 *1 N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} + +H3NO-2 +1 O u0 p2 c0 {2,S} {5,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH2N +multiplicity 2 +1 *3 N u1 p1 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CHN +1 *3 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +CH2N-2 +multiplicity 2 +1 *1 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH3N +1 *1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 H u0 p0 c0 {1,S} + +CH2N-3 +multiplicity 2 +1 *2 N u0 p1 c0 {2,D} {3,S} +2 *3 C u1 p0 c0 {1,D} {4,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CHN-2 +1 *2 N u0 p1 c0 {2,T} +2 *3 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +CH4N +multiplicity 2 +1 *3 N u1 p1 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH3N-2 +1 *3 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH4N-2 +multiplicity 2 +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH3N-3 +1 *2 N u0 p1 c0 {2,D} {5,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH2NO +multiplicity 2 +1 O u0 p3 c-1 {2,S} +2 *3 N u1 p0 c+1 {1,S} {3,D} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CHNO +1 O u0 p3 c-1 {2,S} +2 *3 N u0 p0 c+1 {1,S} {3,T} +3 *2 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/Disproportionation/training/reactions.py b/input/kinetics/families/Disproportionation/training/reactions.py index 230d348623..6f9330d598 100644 --- a/input/kinetics/families/Disproportionation/training/reactions.py +++ b/input/kinetics/families/Disproportionation/training/reactions.py @@ -59,3 +59,3619 @@ """, ) +entry( + index = 2, + label = "C2H5 + O2 <=> HO2 + C2H4", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (4.338e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (66.9022, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'sp') dx.doi.org/10.1021/jp112152n""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review: i-C3H7 + O2 = HO2 + C3H6 + +pg. 931-932: Discussion on evaluated data + +Entry 42,3 (a): Author appears to be skeptical of the only experimentally reported + +value. Author notes that more recent work on C2H5+O2 suggested that the +addition and disproportionation rxns may be coupled through a common intermediate. +For the time being, the author decided to recommend the only experimentally +reported rate coefficient, only for temperatures above 700K, as they note the +addition rxn should be the predominant rxn at lower temperatures. +MRH 30-Aug-2009 + +Divide the rate constant by 12 to account for symmetry of 2 (O2) and 6 (i-C3H7, carbons #1 and 3). The final result is 1.05833e+10 cm3/mol/s. +JDM 31-Mar-2010 + +Converted to training reaction from rate rule: O2b;Cmethyl_Csrad +""", +) + +entry( + index = 3, + label = "CH2 + C2H5 <=> CH3 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (9.03e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH2(triplet) + i-C3H7 --> C3H6 + CH3 + +pg. 944: Discussion on evaluated data + +Entry 42,26: No data available at the time. Author suggests this is a minor channel, + +stating the main process should be combination, leading to chemically activated +i-butyl radical. Rate coefficient is estimate. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: CH2_triplet;Cmethyl_Csrad +""", +) + +entry( + index = 4, + label = "H + C2H5 <=> H2 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.083e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. H + i-C3H7 --> C3H6 + H2 + +pg. 932: Discussion on evaluated data + +Entry 42,4 (a): No data available at the time. Author recommends a rate coefficient + +expression equal to double the rate expression of H+C2H5=H2+C2H4. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: H_rad;Cmethyl_Csrad +""", +) + +entry( + index = 5, + label = "CH3 + C2H5 <=> CH4 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (6.57e+14, 'cm^3/(mol*s)', '*|/', 1.1), + n = -0.68, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH3 + i-C3H7 --> C3H6 + CH4 + +pg. 937: Discussion on evaluated data + +Entry 42,16 (b): Author notes that measurements performed by Arthur and Anastasi on + +the rate coefficient of total CH3+i-C3H7 decomposition matches very well with +the coefficient derived from the recommended rate of CH3+CH3 decomposition, the +recommended rate of i-C3H7+i-C3H7 decomposition, and the geometric rule. The author +recommends a high-pressure rate expression of 4.7x10^-11*(300/T)^0.68 cm3/molecule/s +for the addition rexn (based on the geometric mean rule???) and recommends the +branching ratio of 0.16 reported by Gibian and Corley (1973). +NOTE: Previous data entry appeared to compute A and n as such: + +A = 0.16 * 4.7x10^-11 * (1/300)^0.68 +n = 0.68 +However, MRH would compute A and n: + +A = 0.16 * 4.7x10^-11 * (300)^0.68 +n = -0.68 +These are the values that now reside in the database. The online NIST database + +(kinetics.nist.gov) agree with what I have calculated. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_methyl;Cmethyl_Csrad +""", +) + +entry( + index = 6, + label = "C2H5 + C2H5-2 <=> C2H6 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (6.9e+13, 'cm^3/(mol*s)', '*|/', 1.1), + n = -0.35, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H5 + i-C3H7 --> C3H6 + C2H6 + +pg. 937-938: Discussion on evaluated data + +Entry 42,17 (c): No data available at the time. The rate coefficient expression for + +the combination rxn is computed using the geometric mean rule and is reported as +2.6x10^-11 * (300/T)^0.35 cm3/molecule/s. The recommended branching ratio for +disproportionation to addition is that reported by Gibian and Corley (1973). +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;Cmethyl_Csrad +""", +) + +entry( + index = 7, + label = "C3H5 + C2H5 <=> C3H6 + C2H4", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.374e+14, 'cm^3/(mol*s)', '*|/', 3), + n = -0.35, + Ea = (-0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] Literature review.""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + iC3H7 --> C3H6 + C3H6 + +pg.268: Discussion on evaluated data + +Entry 47,42(a): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values +for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.2. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cd;Cmethyl_Csrad +""", +) + +entry( + index = 8, + label = "CH3O-2 + C2H5 <=> CH4O + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (8.67e+12, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH2OH + i-C3H7 --> C3H6 + CH3OH + +pg. 945: Discussion on evaluated data + +Entry 42,39 (c): No data available at the time. Author recommends a rate coefficient + +of 4.8x10^-12 based on the rate expression of i-C3H7+C2H5=C2H6+C3H6 +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/O;Cmethyl_Csrad +""", +) + +entry( + index = 9, + label = "C2H5 + C3H7 <=> C3H8 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (6.33e+14, 'cm^3/(mol*s)', '*|/', 2), + n = -0.7, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. i-C3H7 + i-C3H7 --> C3H6 + C3H8 + +pg. 946-947: Discussion on evaluated data + +Entry 42,42 (b): No high-Temperature data available. Author has fit rate coefficient + +expression for addition rxn to 4 sets of experimental data. Recommended branching +ratio agrees well with most of the experimental data. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/NonDeC;Cmethyl_Csrad +""", +) + +entry( + index = 10, + label = "C2H5 + C4H9 <=> C4H10 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (8.58e+15, 'cm^3/(mol*s)', '*|/', 1.7), + n = -1.1, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: t-C4H9 + i-C3H7 --> C3H6 + i-C4H10 + +pg. 46: Discussion on evaluated data + +Entry 44,42 (a): The author computes the combination rate expression using the geometric + +mean rule (of the rxns t-C4H9+t-C4H9-->adduct and i-C3H7+i-C3H7-->adduct). The +disproportionation rate coefficient expression was then computed using the +reported branching ratio. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/Cs3;Cmethyl_Csrad +""", +) + +entry( + index = 11, + label = "C2H3-2 + C2H5 <=> C2H4-2 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4.56e+14, 'cm^3/(mol*s)', '*|/', 1.5), + n = -0.7, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H3 + i-C3H7 --> C3H6 + C2H4 + +pg. 939-940: Discussion on evaluated data + +Entry 42,19 (a): No data available at the time. Author recommends the rate coefficient + +expression of C2H5+i-C3H7 for the rate expression for C2H3+i-C3H7. Author also +recommends the branching ratio of disproportionation to addition of the +C2H5+i-C3H7 system for the C2H3+i-C3H7 system. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri_rad;Cmethyl_Csrad +""", +) + +entry( + index = 12, + label = "C2H + C2H5 <=> C2H2 + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.083e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H + i-C3H7 --> C3H6 + C2H2 + +pg. 941-942: Discussion on evaluated data + +Entry 42,21 (a): No data available at the time. Author recommends a rate coefficient + +of 6x10^-12 cm3/molecule/s, a "typical" disproportionation rate. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Ct_rad/Ct;Cmethyl_Csrad +""", +) + +entry( + index = 13, + label = "HO + C2H5 <=> H2O + C2H4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (7.23e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. OH + i-C3H7 --> C3H6 + H2O + +pg. 934: Discussion on evaluated data + +Entry 42,6: No data available at the time. Author notes that both a H-atom abstraction + +rxn and an addition + hot adduct decomposition rxn will result in the same products. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O_pri_rad;Cmethyl_Csrad +""", +) + +entry( + index = 14, + label = "H + CH3O-3 <=> H2 + CH2O-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (5.43e+13, 'cm^3/(mol*s)', '*|/', 3.16), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1000, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al [95] literature review.""", + longDesc = +u""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J.; Journal of Physical and Chemical Reference Data (1992), 21(3), 411-734. +pg.523: Discussion of evaluated data + +H+CH3O --> H2+CH2O: Authors state that no new data have been reported for this reaction. + +MRH assumes the recommended value comes from a previous review article published +by authors. In any case, recommended data fits the reported data well. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: H_rad;Cmethyl_Orad +""", +) + +entry( + index = 15, + label = "C3H7-2 + O2 <=> HO2 + C3H6-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.833e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (62.1324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (900, 'K'), + ), + rank = 10, + shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'ss') dx.doi.org/10.1021/jp112152n""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review: n-C3H7 + O2 = HO2 + C3H6 + +pg. 914-915: Discussion on evaluated data + +Entry 41,3 (a): The author suggests a rate coefficient based on those reported in the + +literature. The author notes that the data reported in the literature suggests +the formation of C3H6 is controlled by the addition rxn. The author further +notes that it is surprising that p-dependence effects are not observed for +C3H6 formation. +MRH 30-Aug-2009 + +Divide the rate constant by 4 to account for symmetry of 2 (O2) and 2 (n-C3H7, carbon #2). The final result is 2.25825e+10 cm3/mol/s. +JDM 31-Mar-2010 + +Converted to training reaction from rate rule: O2b;C/H2/Nd_Csrad +""", +) + +entry( + index = 16, + label = "CH2 + C3H7-2 <=> CH3 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.62e+12, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH2_triplet + n-C3H7 --> C3H6 + CH3 + +pg. 925: Discussion on evaluated data + +Entry 41,26: No data available at the time. Author estimates the rate coefficient + +expression of the addition rxn. The author then recommends that the disproportionation +rate coefficient not exceed 10% of the combination rate. Thus, the rate coefficient +is an upper limit. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: CH2_triplet;C/H2/Nd_Csrad +""", +) + +entry( + index = 17, + label = "C2H3S + C3H7-2 <=> C2H4S + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.438, 'cm^3/(mol*s)'), + n = 3.13, + Ea = (-15.2716, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CAC calc CBS-QB3, 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: S_rad/OneDe;C/H2/Nd_Csrad +""", +) + +entry( + index = 18, + label = "H + C3H7-2 <=> H2 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.62e+12, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. H + n-C3H7 --> C3H6 + H2 + +pg. 915-916: Discussion on evaluated data + +Entry 41,4 (a): No data available at the time. Author recommends the rate coefficient + +of the H+C2H5=C2H4+H2 rxn for the H+n-C3H7=C3H6+H2 rxn. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: H_rad;C/H2/Nd_Csrad +""", +) + +entry( + index = 19, + label = "C4H7 + C2H5S <=> C4H8 + C2H4S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.526e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-2.3012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Rough estimate based on 1/10 of #3026 in R_Recombination""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH3 + n-C3H7 --> C3H6 + CH4 + +pg. 920: Discussion on evaluated data + +Entry 41,16 (b): No direct measurements for either the addition or disproportionation + +rxns. Author recommends a rate coefficient expression for the addition rxn, based +on the geometric mean rule of the rxns CH3+CH3=>adduct and n-C3H7+n-C3H7=>adduct. +Furthermore, author recommends a branching ratio for disproportionation to +addition of 0.06 (which appears to MRH to be consistent with the experimentally +measured branching ratios) +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/OneDeC;C/H2/Nd_Srad +""", +) + +entry( + index = 20, + label = "CH3 + C3H7-2 <=> CH4 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.3e+13, 'cm^3/(mol*s)', '*|/', 1.7), + n = -0.32, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH3 + n-C3H7 --> C3H6 + CH4 + +pg. 920: Discussion on evaluated data + +Entry 41,16 (b): No direct measurements for either the addition or disproportionation + +rxns. Author recommends a rate coefficient expression for the addition rxn, based +on the geometric mean rule of the rxns CH3+CH3=>adduct and n-C3H7+n-C3H7=>adduct. +Furthermore, author recommends a branching ratio for disproportionation to +addition of 0.06 (which appears to MRH to be consistent with the experimentally +measured branching ratios) +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_methyl;C/H2/Nd_Csrad +""", +) + +entry( + index = 21, + label = "C3H7-2 + C2H5-2 <=> C2H6 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.9e+12, 'cm^3/(mol*s)', '*|/', 1.4), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H5 + n-C3H7 --> C3H6 + C2H6 + +pg. 937-938: Discussion on evaluated data + +Entry 42,17 (b): No direct measurements for either the addition or disproportionation + +rxns. Author recommends a rate coefficient expression for the addition rxn, based +on the geometric mean rule of the rxns C2H5+C2H5=>adduct and n-C3H7+n-C3H7=>adduct. +Furthermore, author recommends a branching ratio for disproportionation to +addition of 0.073 (which is an average of the 2 experimentally determined +branching ratios) +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;C/H2/Nd_Csrad +""", +) + +entry( + index = 22, + label = "C5H7 + C2H5S <=> C5H8 + C2H4S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.88e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1.50624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Rough estimate based on 1/10 of #3027 in R_Recombination""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H5 + n-C3H7 --> C3H6 + C2H6 + +pg. 937-938: Discussion on evaluated data + +Entry 42,17 (b): No direct measurements for either the addition or disproportionation + +rxns. Author recommends a rate coefficient expression for the addition rxn, based +on the geometric mean rule of the rxns C2H5+C2H5=>adduct and n-C3H7+n-C3H7=>adduct. +Furthermore, author recommends a branching ratio for disproportionation to +addition of 0.073 (which is an average of the 2 experimentally determined +branching ratios) +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/TwoDe;C/H2/Nd_Srad +""", +) + +entry( + index = 23, + label = "C3H5 + C3H7-2 <=> C3H6 + C3H6-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (5.8e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (-0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] Literature review.""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + nC3H7 --> C3H6 + C3H6 + +pg.268: Discussion on evaluated data + +Entry 47,41(a): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values +for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.07. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and nC3H7+nC3H7-->adduct. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cd;C/H2/Nd_Csrad +""", +) + +entry( + index = 24, + label = "C2H3S + C4H9-2 <=> C2H4S + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.63e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-2.3012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""VERY Rough estimate based on 1/10 of #3026 in R_Recombination""", + longDesc = +u""" +Converted to training reaction from rate rule: S_rad/OneDe;C/H/NdNd_Csrad +""", +) + +entry( + index = 25, + label = "CH3O-2 + C3H7-2 <=> CH4O + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.64e+11, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH2OH + n-C3H7 --> C3H6 + CH3OH + +pg. 926: Discussion on evaluated data + +Entry 41,39 (c): No data available at the time. Author estimates the rate coefficient + +for the addition rxn to be similar to the rate for n-C3H7+n-C3H7=>adduct. Author +also estimates the branching ratio of disproportionation to addition as 0.051 +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/O;C/H2/Nd_Csrad +""", +) + +entry( + index = 26, + label = "C4H9-2 + CH3S <=> CH4S + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.63e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-2.3012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Rough estimate based on 1/10 of #3026 in R_Recombination""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. CH2OH + n-C3H7 --> C3H6 + CH3OH + +pg. 926: Discussion on evaluated data + +Entry 41,39 (c): No data available at the time. Author estimates the rate coefficient + +for the addition rxn to be similar to the rate for n-C3H7+n-C3H7=>adduct. Author +also estimates the branching ratio of disproportionation to addition as 0.051 +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: S_rad/NonDeC;C/H/NdNd_Csrad +""", +) + +entry( + index = 27, + label = "C3H7-2 + C3H7 <=> C3H8 + C3H6-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.13e+13, 'cm^3/(mol*s)', '*|/', 2), + n = -0.35, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. i-C3H7 + n-C3H7 --> C3H6 + C3H8 + +pg. 945-946: Discussion on evaluated data + +Entry 42,41 (b): No data available at the time. Author estimates the rate coefficient + +expression of the addition rxn using the rate for i-C3H7+i-C3H7=>adduct, the rate +for n-C3H7+n-C3H7=>adduct, and the geometric mean rule. The author recommends +the branching ratio of disproportionation to addition reported by Gibian and +Corley (1973). +MRH 30-Aug-2009 + +Degeneracy not recalculated + +Converted to training reaction from rate rule: C_rad/H/NonDeC;C/H2/Nd_Csrad +""", +) + +entry( + index = 28, + label = "C3H7-2 + C4H9 <=> C4H10 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.32e+14, 'cm^3/(mol*s)', '*|/', 2), + n = -0.75, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: t-C4H9 + n-C3H7 --> C3H6 + i-C4H10 + +pg. 45: Discussion on evaluated data + +Entry 44,41 (a): No data available at the time. Author estimates the rate expression + +for the combination rxn using the geometric mean rule (of the rxns t-C4H9+t-C4H9-->adduct +and n-C3H7+n-C3H7-->adduct). The author then estimates the disproportionation +rate expression using the branching ratio; the branching ratio is from "analogous +processes". +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/Cs3;C/H2/Nd_Csrad +""", +) + +entry( + index = 29, + label = "C2H3-2 + C3H7-2 <=> C2H4-2 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.42e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H3 + n-C3H7 --> C3H6 + C2H4 + +pg. 922: Discussion on evaluated data + +Entry 41,19 (a): No data available at the time. Author estimates the rate coefficient + +based on the rxn C2H5+n-C3H7=C3H6=C2H6. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri_rad;C/H2/Nd_Csrad +""", +) + +entry( + index = 30, + label = "HS2 + C5H9 <=> H2S2 + C5H8-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.288e+09, 'cm^3/(mol*s)'), + n = 1.19, + Ea = (2.13384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Very rough based on R_Recomb #491""", + longDesc = +u""" +Converted to training reaction from rate rule: S_rad/NonDeS;C/H2/Nd_Csrad/H/Cd +""", +) + +entry( + index = 31, + label = "C2H + C3H7-2 <=> C2H2 + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.206e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. C2H + n-C3H7 --> C3H6 + C2H2 + +pg. 923: Discussion on evaluated data + +Entry 41,21 (a): No data available at the time. Author notes that the rxn is more exothermic + +than the rxn CH3+n-C3H7=C3H6+CH4 and suggests a rate coefficient 3x larger, +namely 1.0x10^-11 cm3/molecule/s. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Ct_rad/Ct;C/H2/Nd_Csrad +""", +) + +entry( + index = 32, + label = "HS2 + CH3S-2 <=> H2S2 + CH2S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.44e+08, 'cm^3/(mol*s)'), + n = 1.19, + Ea = (2.13384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Very rough based on R_Recomb #491""", + longDesc = +u""" +Converted to training reaction from rate rule: S_rad/NonDeS;S_Csrad +""", +) + +entry( + index = 33, + label = "HO + C3H7-2 <=> H2O + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.82e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review. OH + n-C3H7 --> C3H6 + H2O + +pg. 917: Discussion on evaluated data + +Entry 41,6 (a): No data available at the time. Author estimates rate coefficient based + +on the rate coefficient for OH+C2H5=C2H4+H2O, namely 4.0x10^-11 cm3/molecule/s. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O_pri_rad;C/H2/Nd_Csrad +""", +) + +entry( + index = 34, + label = "C4H9-2 + O2 <=> HO2 + C4H8-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.4088e+10, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (1000, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: O2 + iC4H9 --> iC4H8 + HO2 + +pg. 52-53: Discussion on evaluated data + +Entry 45,3 (a): The author recommends a rate coefficient based on the experiments performed + +by Baker et al. (yielding a disproportionation-to-decomposition ratio) and the +current (Tsang) study's recommended iC4H9 unimolecular decomposition rate. +MRH 31-Aug-2009 + +Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (i-C4H9, carbon #2). The final result is 1.2044e+10 cm3/mol/s. +JDM 31-Mar-2010 + +Converted to training reaction from rate rule: O2b;C/H/NdNd_Csrad +""", +) + +entry( + index = 35, + label = "C2H + C4H9-2 <=> C2H2 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: C2H + i-C4H9 --> i-C4H8 + C2H2 + +pg. 61: Discussion on evaluated data + +Entry 45,21: No data available at the time. The author estimates the rate of + +disproportionation to be 1x10^-11 cm3/molecule/s. +*** NOTE: RMG_database previously had CH2_triplet as Y_rad_birad node, not Ct_rad *** + +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Ct_rad/Ct;C/H/NdNd_Csrad +""", +) + +entry( + index = 36, + label = "H + C4H9-2 <=> H2 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.04e+11, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: H + i-C4H9 --> i-C4H8 + H2 + +pg. 53: Discussion on evaluated data + +Entry 45,4 (c): No data available at the time. The author estimates the disproportionation + +rate coefficent as half the rate of H+n-C3H7=C3H6+H2 (due to the presence of 2 +H-atoms on the alpha-carbon in n-C3H7 and only 1 on the alpha-carbon of i-C4H9). +The author also states that the branching ratio is pressure-dependent and supplies +fall-off tables and collisional efficiencies. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: H_rad;C/H/NdNd_Csrad +""", +) + +entry( + index = 37, + label = "CH3 + C4H9-2 <=> CH4 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.02e+12, 'cm^3/(mol*s)', '*|/', 2), + n = -0.32, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: CH3 + i-C4H9 --> i-C4H8 + CH4 + +pg. 58: Discussion on evaluated data + +Entry 45,16 (b): No data available at the time. The author estimates the disproportionation + +rate coefficient as half the rate of CH3+n-C3H7=C3H6+H2 (due to half as many H-atoms +on the alpha-carbon). +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_methyl;C/H/NdNd_Csrad +""", +) + +entry( + index = 38, + label = "C4H9-2 + C2H5-2 <=> C2H6 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.43e+11, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: C2H5 + i-C4H9 --> i-C4H8 + C2H6 + +pg. 59: Discussion on evaluated data + +Entry 45,17 (a): No direct measurements of either the addition or disproportionation rxns. + +The combination rate coefficient was computed using the geometric mean rule (of the +rxns C2H5+C2H5-->adduct and i-C4H9+i-C4H9-->adduct). The disproportionation rate +coefficient was computed using the disproportionation-to-combination ratio reported +by Gibian and Corley (1973). +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;C/H/NdNd_Csrad +""", +) + +entry( + index = 39, + label = "CH3O-2 + C4H9-2 <=> CH4O + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.41e+11, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: CH2OH + i-C4H9 --> i-C4H8 + CH3OH + +pg. 64: Discussion on evaluated data + +Entry 45,39 (c): No data available at the time. Author estimates the disproportionation rate + +coefficient as half the rate of CH2OH+n-C3H7=C3H6+CH3OH (due to half as many H-atoms +on the alpha-carbon). +*** NOTE: Although author states the the rate coefficient of CH2OH+i-C4H9=i-C4H8+CH3OH + +is half that of CH2OH+n-C3H7=C3H6+CH3OH, MRH finds them to be equal, both in the electronic +references and the online NIST database (kinetics.nist.gov). I am therefore +cutting the A in the RMG_database in two. *** +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/O;C/H/NdNd_Csrad +""", +) + +entry( + index = 40, + label = "C3H5 + C4H9-2 <=> C3H6 + C4H8-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.566e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (-0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] Literature review.""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + iC4H9 --> iC4H8 + C3H6 + +pg.270: Discussion on evaluated data + +Entry 47,45(a): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- +to-addition ratio of 0.04. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and iC4H9+iC4H9-->adduct. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cd;C/H/NdNd_Csrad +""", +) + +entry( + index = 41, + label = "C4H9-2 + C3H7 <=> C3H8 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.56e+13, 'cm^3/(mol*s)', '*|/', 2), + n = -0.35, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: i-C3H7 + i-C4H9 --> i-C4H8 + C3H8 + +pg. 65: Discussion on evaluated data + +Entry 45,42 (b): No data available at the time. Author estimates the disproportionation rate + +coefficient as half the rate of i-C3H7+n-C3H7=C3H6+C3H8 (due to half as many H-atoms +on the alpha-carbon). +*** NOTE: MRH computes half the rate of i-C3H7+n-C3H7=C3H6+C3H8 as 0.52x10^-11 * (300/T)^0.35, + +not 0.58x10^-11 * (300/T)^0.35. However, there may be a reason for the relatively +small discrepancy between the author's stated and implemented calculation. *** +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/NonDeC;C/H/NdNd_Csrad +""", +) + +entry( + index = 42, + label = "C4H9-2 + C4H9 <=> C4H10 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.08e+14, 'cm^3/(mol*s)', '*|/', 2), + n = -0.75, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: t-C4H9 + i-C4H9 --> i-C4H8 + i-C4H10 + +pg. 66: Discussion on evaluated data + +Entry 45,44 (b): No data available at the time. Author estimates the disproportionation rate + +coefficient as half the rate of t-C4H9+n-C3H7=C3H6+i-C4H10 (due to half as many H-atoms +on the alpha-carbon). +*** NOTE: Although author states the the rate coefficient of t-C4H9+i-C4H9=i-C4H8+i-C4H10 + +is half that of t-C4H9+n-C3H7=C3H6+i-C4H10, MRH finds them to be equal, both in the electronic +references and the online NIST database (kinetics.nist.gov). I am therefore +cutting the A in the RMG_database in two. *** +MRH 30-Aug-2009 + +Degeneracy not recalculated + +Converted to training reaction from rate rule: C_rad/Cs3;C/H/NdNd_Csrad +""", +) + +entry( + index = 43, + label = "C2H3-2 + C4H9-2 <=> C2H4-2 + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.43e+11, 'cm^3/(mol*s)', '*|/', 4), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: C2H3 + i-C4H9 --> i-C4H8 + C2H4 + +pg. 60: Discussion on evaluated data + +Entry 45,19 (b): No data available at the time. Author estimates the disproportionation rate + +coefficient based on the rate of C2H5+i-C4H9=i-C4H8+C2H6. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri_rad;C/H/NdNd_Csrad +""", +) + +entry( + index = 44, + label = "HO + C4H9-2 <=> H2O + C4H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: OH + i-C4H9 --> i-C4H8 + H2O + +pg. 55: Discussion on evaluated data + +Entry 45,6 (a): No data available at the time. Author estimates the disproportionation rate + +coefficient as half the rate of OH+n-C3H7=C3H6+H2O (due to half as many H-atoms +on the alpha-carbon). +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O_pri_rad;C/H/NdNd_Csrad +""", +) + +entry( + index = 45, + label = "C3H5-2 + O2 <=> HO2 + C3H4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.2044e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (56.6932, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] Literature review.""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: O2 + C3H5 --> H2C=C=CH2 + HO2 + +pg.251: Discussion on evaluated data + +*** UPPER LIMIT *** + +Entry 47,3(b): The author states that there is uncertainty whether this rxn is appreciable + +at high temperatures. There were conflicting results published regarding the +significance above 461K (Morgan et al. and Slagle and Gutman). The author thus +decides to place an upper limit on the rate coefficient of 2x10^-12 * exp(-6820/T) +cm3/molecule/s. The author further notes that this upper limit assumes no +contribution from a complex rearrangement of the adduct. Finally, the author +notes that this rxn should not be significant in combustion situations. +MRH 31-Aug-2009 + +Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (allyl, carbon #2). The final result is 6.022e+11 cm3/mol/s, Ea = 13.55 kcal/mol. +JDM 31-Mar-2010 + +Converted to training reaction from rate rule: O2b;Cdpri_Csrad +""", +) + +entry( + index = 46, + label = "CH3 + C3H5-2 <=> CH4 + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.01e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: CH3 + C3H5 --> H2C=C=CH2 + CH4 + +pg.257: Discussion on evaluated data + +Entry 47,16(a): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- +to-addition ratio of 0.03. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and CH3+CH3-->adduct. +NOTE: The Ea reported in the discussion is Ea/R=-132 Kelvin. However, in the table near + +the beginning of the review article (summarizing all reported data) and in the NIST +online database (kinetics.nist.gov), the reported Ea/R=-66 Kelvin. MRH took the +geometric mean of the allyl combination rxn (1.70x10^-11 * exp(132/T)) and methyl +combination rxn (1.68x10^-9 * T^-0.64) to obtain 1.69x10^-11 * T^-0.32 * exp(66/T). +Multiplying by 0.03 results in the recommended rate coefficient expression. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_methyl;Cdpri_Csrad +""", +) + +entry( + index = 47, + label = "C3H5-2 + C2H5-2 <=> C2H6 + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.64e+11, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C2H5 + C3H5 --> H2C=C=CH2 + C2H6 + +pg.259: Discussion on evaluated data + +Entry 47,17(a): The recommended rate expression is derived from the experimentally- + +determined disproportionation-to-addition ratio of 0.047 (James and Troughton) +and the addition rate rule (C2H5+C3H5-->adduct) calculated using the geometric +mean rule of the rxns C2H5+C2H5-->adduct and C3H5+C3H5-->adduct. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;Cdpri_Csrad +""", +) + +entry( + index = 48, + label = "C3H5 + C3H5-2 <=> C3H6 + C3H4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.686e+11, 'cm^3/(mol*s)', '*|/', 2.5), + n = 0, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + C3H5 --> H2C=C=CH2 + C3H6 + +pg.271-272: Discussion on evaluated data + +Entry 47,47(b): The recommended rate expression is derived from the experimentally- + +determined disproportionation-to-addition ratio of 0.008 (James and Kambanis) +and the addition rate rule (C3H5+C3H5-->adduct) calculated based on the results +of Tulloch et al. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cd;Cdpri_Csrad +""", +) + +entry( + index = 49, + label = "C3H5-2 + C3H7 <=> C3H8 + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.58e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: iC3H7 + C3H5 --> H2C=C=CH2 + C3H8 + +pg.268: Discussion on evaluated data + +Entry 47,42(b): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values +for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.04. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/NonDeC;Cdpri_Csrad +""", +) + +entry( + index = 50, + label = "C3H5-2 + C4H9 <=> C4H10 + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.89e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: tC4H9 + C3H5 --> H2C=C=CH2 + iC4H10 + +pg.269: Discussion on evaluated data + +Entry 47,44(b): No data available at the time. Recommended rate coefficient expression + +based on "allyl and alkyl radicals behaving in similar fashion" (possibly referencing +Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.04. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and tC4H9+tC4H9-->adduct. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/Cs3;Cdpri_Csrad +""", +) + +entry( + index = 51, + label = "C2H3-2 + C3H5-2 <=> C2H4-2 + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.41e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C2H3 + C3H5 --> H2C=C=CH2 + C2H4 + +pg.261-262: Discussion on evaluated data + +Entry 47,19(d): No data available at the time. Author recommends a rate coefficient + +of 4x10^-12 cm3/molecule/s for the disproportionation rxn. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri_rad;Cdpri_Csrad +""", +) + +entry( + index = 52, + label = "HO + C3H5-2 <=> H2O + C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: OH + C3H5 --> H2C=C=CH2 + H2O + +pg.253: Discussion on evaluated data + +Entry 47,6(a): No data available at the time. Author recommends a rate coefficient + +of 1x10^-11 cm3/molecule/s, based on "comparable rxns". +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: O_pri_rad;Cdpri_Csrad +""", +) + +entry( + index = 53, + label = "CH3O + O2 <=> HO2 + CH2O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.14418e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 10, + shortDesc = u"""Atkinson et al [98] literature review.""", + longDesc = +u""" +[98] Atkinson, R.; Baulch, D.L.; Cox, R.A.; Crowley, J.N.; Hampson, R.F., Jr.; Kerr, J.A.; Rossi, M.J.; Troe, J. "Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry,", 2001. +Literature review: CH3CHOH + O2 --> CH3CHO + HO2 + +Recommended value is k298. This reference just gives a table of results, + +with no discussion on how the preferred numbers were arrived at. +MRH 31-Aug-2009 + +Divide the rate constant by 2 to account for symmetry of 2 (O2) and 1 (CH3CHOH, oxygen atom). The final result is 5.7209e+12 cm3/mol/s. +JDM 31-Mar-2010 + +Converted to training reaction from rate rule: O2b;O_Csrad +""", +) + +entry( + index = 54, + label = "CH3O + O <=> HO-2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.04e+13, 'cm^3/(mol*s)', '+|-', 3.01e+13), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 6, + shortDesc = u"""Grotheer et al [189].""", + longDesc = +u""" +[189] Grotheer, H.; Riekert, G.; Walter, D.; Just, T. Symp. Int. Combust. Proc. 1989, 22, 963. +Absolute value measured directly. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 3.0E+13 + +O + CH2OC --> OH + CH2O, O + CH3CHOH --> OH + CH3CHO + +O+CH2OH --> OH+CH2O && O+CH3CHOH --> OH+CH3CHO + +pg.963: Measured rate coefficients mentioned in abstract as k_2M and k_2E. + +pg.965-967: Discussion on measured rate coefficients. + +MRH 1-Sept-2009 + +Converted to training reaction from rate rule: O_atom_triplet;O_Csrad +""", +) + +entry( + index = 55, + label = "CH2 + CH3O <=> CH3 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: CH2 + CH2OH --> CH3 + CH2O + +pg. 505: Discussion on evaluated data + +Entry 39,26 (b): CH2OH + CH2(triplet) --> CH3 + CH2O + +Author estimates the rate of disproportionation as 2.0x10^-12 cm3/molecule/s. No data at the time. + +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: CH2_triplet;O_Csrad +""", +) + +entry( + index = 56, + label = "H + CH3O <=> H2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)', '+|-', 1e+13), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (295, 'K'), + ), + rank = 10, + shortDesc = u"""Edelbuttel-Einhaus et al [190].""", + longDesc = +u""" +[190] Edelbuttel-Einhaus, J.; Hoyermann, K.; Rohde, G.; Seeba, J. Symp. Int. Combust. Proc. 1992, 22, 661. +Data derived from fitting to a complex mechanism. Excitation: discharge, analysis: mass spectroscopy. Original uncertainty 1.0E+13 + +H + CH3CHOH --> H2 + CH3CHO + +H+CH3CHOH --> H2+CH3CHO + +pg.661: Measured rate coefficient mentioned in abstract as k6. + +pg.665-666: Discussion on measured rate coefficient. The reported rate coefficient is + +for H+CH3CHOH --> products, making this an UPPER LIMIT. The rate coefficient +was calculated based on the rate coefficient of the rxn C2H5+H --> CH3+CH3; the +value the authors used was 3.6x10^13 cm3/mol/s. +MRH 1-Sept-2009 + +Converted to training reaction from rate rule: H_rad;O_Csrad +""", +) + +entry( + index = 57, + label = "CH3O + CH3 <=> CH4 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.49e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 6, + shortDesc = u"""Pagsberg et al [191].""", + longDesc = +u""" +[191] Pagsberg, P.; Munk, J.; Sillesen, A.; Anastasi, C. Chem. Phys. Lett. 1988, 146, 375. +Absolute value measured directly. Excitatio: electron beam, analysis: Vis-UV absorption. + +CH2OH + CH3 --> CH2O + CH4 + +pg.378 Table 2: Formation and decay rates of CH2OH, CH3, and OH observed by pulse radiolysis of + +gas mixtures of varying composition. Chemical composition of systems A-E as in Table 1. +The authors note below Table 2 that the reported rate coefficient for CH3+CH2OH is an + +"adjustment of model to reproduce the observed decay rates of CH3 and CH2OH". +MRH is skeptical of data, as this specific rxn is not directly referenced in the article, + +nor do the authors address whether other channels besides -->CH4+CH2O exist / are significant. +The value of A in the database is consistent with that reported in Table 2. +MRH 1-Sept-2009 + +Converted to training reaction from rate rule: C_methyl;O_Csrad +""", +) + +entry( + index = 58, + label = "CH3O + C2H5-2 <=> C2H6 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.41e+12, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: C2H5 + CH2OH --> C2H6 + CH2O + +pg. 502: Discussion on evaluated data + +Entry 39,17 (b): C2H5 + CH2OH --> C2H6 + CH2O + +Author estimates the disproportionation rate coefficient as 4x10^-12 cm3/molecule/s. + +No data at the time. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;O_Csrad +""", +) + +entry( + index = 59, + label = "CH3O + C3H5 <=> C3H6 + CH2O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.62e+13, 'cm^3/(mol*s)', '*|/', 2.5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] Literature review.""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + CH2OH --> CH2O + C3H6 + +pg.267: Discussion on evaluated data + +Entry 47,39: No data available at the time. Author notes that combination of these two + +reactants will form 3-butene-1-ol which should decompose under combustion conditions +to form C3H6 + CH2O (same products). The author therefore recommends a rate +coefficient of 3x10^-11 cm3/molecule/s. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cd;O_Csrad +""", +) + +entry( + index = 60, + label = "CH3O-2 + CH3O <=> CH4O + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.82e+12, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: CH2OH + CH2OH --> CH3OH + CH2O + +pg. 506: Discussion on evaluated data + +Entry 39,39 (b): CH2OH + CH2OH --> CH3OH + CH2O + +Meier, et al. (1985) measured the rate of addition + disproportionation. Tsang estimates + +a disproportionation to combination ratio of 0.5 +NOTE: Rate coefficient given in table at beginning of reference (summarizing all data + +presented) gives k_a+b = 2.4x10^-11, leading to k_b = 8x10^-12. NIST's online +database (kinetics.nist.gov) reports this number as well. However, the discussion +on pg. 506 suggests k_a+b = 1.5x10^-11, leading to k_b = 5x10^-12. +MRH 30-Aug-2009 + +*** NEED TO INVESTIGATE *** + +Converted to training reaction from rate rule: C_rad/H2/O;O_Csrad +""", +) + +entry( + index = 61, + label = "CH3O + C3H7 <=> C3H8 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.35e+12, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] Literature review.""", + longDesc = +u""" +[91] Tsang, W.; Journal of Physical and Chemical Reference Data (1988), 17(2), 887-951. +Literature review: CH2OH + i-C3H7 = C3H8 + CH2O + +pg. 945: Discussion on evaluated data + +Entry 42,39 (b): No data available at the time. Author suggests rate coefficient based + +on rxn C2H5+i-C3H7=C3H8+C2H4, namely 3.9x10^-12 cm3/molecule/s +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/NonDeC;O_Csrad +""", +) + +entry( + index = 62, + label = "CH3O + C4H9 <=> C4H10 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.47e+14, 'cm^3/(mol*s)', '*|/', 3), + n = -0.75, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] Literature review.""", + longDesc = +u""" +[92] Tsang, W.; Journal of Physical and Chemical Reference Data (1990), 19(1), 1-68. +Literature review: t-C4H9 + CH2OH = CH2O + i-C4H10 + +pg. 44: Discussion on evaluated data + +Entry 44,39 (a): No data available at the time. Author estimates the addition rxn rate + +coefficient based on the rate for t-C4H9+C2H5-->adduct. The author uses a +disproportionation-to-addition ratio of 0.52 to obtain the reported rate coefficient +expression. +*** NOTE: Previous value in RMG was for k_c (the addition rxn). I have changed it to match + +the rate for the disproportionation rxn. *** +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/Cs3;O_Csrad +""", +) + +entry( + index = 63, + label = "CH3O + C2H3-2 <=> C2H4-2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.01e+13, 'cm^3/(mol*s)', '*|/', 2.5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: CH2OH + C2H3 --> C2H4 + CH2O + +pg. 503: Discussion on evaluated data + +Entry 39,19 (a): CH2OH + C2H3 --> C2H4 + CH2O + +Author suggests a disproportionation rate coefficient near the collision limit, due + +to rxn's exothermicity. No data available at the time. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri_rad;O_Csrad +""", +) + +entry( + index = 64, + label = "CHO + CH3O <=> CH2O-3 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.81e+14, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: HCO + CH2OH --> CH2O + CH2O + +pg. 500: Discussion on evaluated data + +Entry 39,15 (b): CH2OH + HCO --> 2 CH2O + +Author estimates a disproportionation rate coefficient of 3x10^-11 cm3/molecule/s. + +No data available at the time. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: CO_pri_rad;O_Csrad +""", +) + +entry( + index = 65, + label = "HO + CH3O <=> H2O + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.41e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: OH + CH2OH --> H2O + CH2O + +pg. 497: Discussion on evaluated data + +Entry 39,6: CH2OH + OH --> H2O + CH2O + +Author estimates a disproportionation rate coefficient of 4x10^-11 cm3/molecule/s. + +No data available at the time. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O_pri_rad;O_Csrad +""", +) + +entry( + index = 66, + label = "CH3O + CH3O-4 <=> CH4O-2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.41e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: CH3O + CH2OH --> CH3OH + CH2O + +pg. 505: Discussion on evaluated data + +Entry 39,24: CH2OH + CH3O --> CH3OH + CH2O + +Author estimates a disproportionation rate coefficient of 4x10^-11 cm3/molecule/s. + +No data available at the time. +MRH 30-Aug-2009 + +Degeneracy not recalculated + +Converted to training reaction from rate rule: O_rad/NonDeC;O_Csrad +""", +) + +entry( + index = 67, + label = "HO2-2 + CH3O <=> H2O2 + CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] Literature review.""", + longDesc = +u""" +[90] Tsang, W.; Journal of Physical and Chemical Reference Data (1987), 16(3), 471-508. +Literature review: HO2 + CH2OH --> CH3OH + H2O2 + +pg. 498: Discussion on evaluated data + +Entry 39,7: CH2OH + HO2 --> H2O2 + CH2O + +Author recommends a disproportionation rate coefficient of 2x10^-11 cm3/molecules/s. + +No data available at the time. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O_rad/NonDeO;O_Csrad +""", +) + +entry( + index = 68, + label = "CH3S + CH3S-3 <=> CH4S + CH2S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.937e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 10, + shortDesc = u"""Tycholiz et al [A].""", + longDesc = +u""" +Converted to training reaction from rate rule: S_rad/NonDeC;Cmethyl_Srad +""", +) + +entry( + index = 69, + label = "C2H5S-2 + C3H7-2 <=> C2H6S + C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.74e-06, 'cm^3/(mol*s)'), + n = 4.35, + Ea = (4.76976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: C_rad/H/CsS;C/H2/Nd_Csrad +""", +) + +entry( + index = 70, + label = "C4H7-2 + O2 <=> HO2 + C4H6", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (4.338e+13, 'cm^3/(mol*s)', '*|/', 10), + n = 0, + Ea = (92.048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""S.S. Merchant estimate""", + longDesc = +u""" +SSM estimate based on Miyoshi rate rule for secondary carbon in dx.doi.org/10.1021/jp112152n, +modified to account for allylic stability (+7 kcal) + +Converted to training reaction from rate rule: O2b;Cmethyl_Csrad/H/Cd +""", +) + +entry( + index = 71, + label = "C4H7-3 + O2 <=> HO2 + C4H6-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (4e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value, AG Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: O2b;C/H2/De_Csrad +""", +) + +entry( + index = 72, + label = "C3H7-2 + O2 <=> HO2 + C3H6-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (4e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value, AG Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: O2b;C/H2/Nd_Rrad +""", +) + +entry( + index = 73, + label = "C4H7-3 + O2 <=> HO2 + C4H6-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (4e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value, AG Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: O2b;C/H2/De_Rrad +""", +) + +entry( + index = 74, + label = "C4H9-2 + O2 <=> HO2 + C4H8-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value, AG Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: O2b;C/H/NdNd_Rrad +""", +) + +entry( + index = 75, + label = "C5H9-2 + O2 <=> HO2 + C5H8-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value, AG Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: O2b;C/H/NdDe_Rrad +""", +) + +entry( + index = 76, + label = "C6H9 + O2 <=> HO2 + C6H8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value, AG Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: O2b;C/H/DeDe_Rrad +""", +) + +entry( + index = 77, + label = "HO2-3 + H2N <=> H3N + O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2 + HO2 = NH3 + O2 (B&D #14d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Degeneracy not recalculated + +Converted to training reaction from rate rule: NH2_rad;O_Orad +""", +) + +entry( + index = 78, + label = "HN2 + O2 <=> HO2 + N2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.4e+12, 'cm^3/(mol*s)'), + n = -0.34, + Ea = (0.6276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NNH + O2 = N2 + HO2 (B&D #28b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O2b;N3d/H_d_Nrad +""", +) + +entry( + index = 79, + label = "H + HN2 <=> H2 + N2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NNH + H = N2 + H2 (B&D #28c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;N3d/H_d_Nrad +""", +) + +entry( + index = 80, + label = "HO + HN2 <=> H2O + N2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NNH + OH = N2 + H2O (B&D #28d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;N3d/H_d_Nrad +""", +) + +entry( + index = 81, + label = "HN2 + O <=> HO-2 + N2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.7e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NNH + O = N2 + OH (B&D #28e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;N3d/H_d_Nrad +""", +) + +entry( + index = 82, + label = "H2N + HN2 <=> H3N + N2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NNH + NH2 = N2 + NH3 (B&D #28f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad;N3d/H_d_Nrad +""", +) + +entry( + index = 83, + label = "HO2-2 + HN2 <=> H2O2 + N2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NNH + HO2 = N2 + H2O2 (B&D #28g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_rad/NonDeO;N3d/H_d_Nrad +""", +) + +entry( + index = 84, + label = "HN2 + NO <=> HNO + N2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NNH + NO = N2 + HNO (B&D #28h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d_rad/O;N3d/H_d_Nrad +""", +) + +entry( + index = 85, + label = "H + H2N2 <=> H2 + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2NN + H = NNH + H2 (B&D #30c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;N3s/H2_s_Nbirad +""", +) + +entry( + index = 86, + label = "H2N2 + O <=> HO-2 + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2NN + O = NNH + OH (B&D #30d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;N3s/H2_s_Nbirad +""", +) + +entry( + index = 87, + label = "HO + H2N2 <=> H2O + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2NN + OH = NNH + H2O (B&D #30e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;N3s/H2_s_Nbirad +""", +) + +entry( + index = 88, + label = "H2N2 + CH3 <=> CH4 + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2NN + CH3 = NNH + CH4 (B&D #30f3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;N3s/H2_s_Nbirad +""", +) + +entry( + index = 89, + label = "H2N + H2N2 <=> H3N + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.6e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2NN + NH2 = NNH + NH3 (B&D #30g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad;N3s/H2_s_Nbirad +""", +) + +entry( + index = 90, + label = "HO2-2 + H2N2 <=> H2O2 + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (58000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2NN + HO2 = NNH + H2O2 (B&D #30h2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_rad/NonDeO;N3s/H2_s_Nbirad +""", +) + +entry( + index = 91, + label = "H + H3N2 <=> H2 + H2N2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + H = N2H2 + H2 (B&D #31b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;N3s/H2_s_Nrad +""", +) + +entry( + index = 92, + label = "H3N2 + O <=> HO-2 + H2N2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-2.7196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + O = N2H2 + OH (B&D #31c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;N3s/H2_s_Nrad +""", +) + +entry( + index = 93, + label = "HO + H3N2 <=> H2O + H2N2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.4e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + OH = N2H2 + H2O (B&D #31d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;N3s/H2_s_Nrad +""", +) + +entry( + index = 94, + label = "H3N2 + CH3 <=> CH4 + H2N2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.64e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (7.61488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + CH3 = N2H2 + CH4 (B&D #31e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;N3s/H2_s_Nrad +""", +) + +entry( + index = 95, + label = "H2N + H3N2 <=> H3N + H2N2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.84e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + NH2 = N2H2 + NH3 (B&D #31f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad;N3s/H2_s_Nrad +""", +) + +entry( + index = 96, + label = "HO2-2 + H3N2 <=> H2O2 + H2N2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (58000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + HO2 = N2H2 + H2O2 (B&D #31g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_rad/NonDeO;N3s/H2_s_Nrad +""", +) + +entry( + index = 97, + label = "HO2-3 + H3N2-2 <=> H4N2 + O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (8.91192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + HO2 = N2H4 + O2 (B&D #31g3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Degeneracy not recalculated + +Converted to training reaction from rate rule: N3s_rad/H/NonDeN;O_Orad +""", +) + +entry( + index = 98, + label = "H + H2NO <=> H2 + HNO-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (6.52704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2O + H = HNO + H2 (B&D #37c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;N3s/H2_s_Orad +""", +) + +entry( + index = 99, + label = "H2NO + O <=> HO-2 + HNO-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (2.05016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2O + O = HNO + OH (B&D #37d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;N3s/H2_s_Orad +""", +) + +entry( + index = 100, + label = "HO + H2NO <=> H2O + HNO-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2O + OH = HNO + H2O (B&D #37e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;N3s/H2_s_Orad +""", +) + +entry( + index = 101, + label = "H2NO + CH3 <=> CH4 + HNO-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (12.3846, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2O + CH3 = CH4 + HNO (B&D #37f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;N3s/H2_s_Orad +""", +) + +entry( + index = 102, + label = "H2N + H2NO <=> H3N + HNO-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.6e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2O + NH2 = HNO + NH3 (B&D #37g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad;N3s/H2_s_Orad +""", +) + +entry( + index = 103, + label = "HO2-2 + H2NO <=> H2O2 + HNO-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (58000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2O + HO2 = HNO + H2O2 (B&D #37h1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_rad/NonDeO;N3s/H2_s_Orad +""", +) + +entry( + index = 104, + label = "HO2-3 + H2NO-2 <=> H3NO + O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2O + HO2 = NH2OH + O2 (B&D #37h2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Degeneracy not recalculated + +Converted to training reaction from rate rule: O_rad/NonDeN;O_Orad +""", +) + +entry( + index = 105, + label = "H + H2NO-3 <=> H2 + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.8e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (1.58992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNOH + H = HNO + H2 (B&D #38b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;O_Nrad +""", +) + +entry( + index = 106, + label = "H2NO-3 + O <=> HO-2 + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.3e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-1.50624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNOH + O = HNO + OH (B&D #38c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;O_Nrad +""", +) + +entry( + index = 107, + label = "HO + H2NO-3 <=> H2O + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNOH + OH = HNO + H2O (B&D #38d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;O_Nrad +""", +) + +entry( + index = 108, + label = "H2NO-3 + CH3 <=> CH4 + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.6e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNOH + CH3 = CH4 + HNO (B&D #38e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;O_Nrad +""", +) + +entry( + index = 109, + label = "H2N + H2NO-3 <=> H3N + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNOH + NH2 = HNO + NH3 (B&D #38f3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad;O_Nrad +""", +) + +entry( + index = 110, + label = "HO2-2 + H2NO-3 <=> H2O2 + HNO-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (29400, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNOH + HO2 = HNO + H2O2 (B&D #38g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_rad/NonDeO;O_Nrad +""", +) + +entry( + index = 111, + label = "HO2-3 + H2NO-4 <=> H3NO-2 + O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (29000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNOH + HO2 = NH2OH + O2 (B&D #38g3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Degeneracy not recalculated + +Converted to training reaction from rate rule: N3s_rad/H/NonDeO;O_Orad +""", +) + +entry( + index = 112, + label = "HO2-2 + CH2N <=> H2O2 + CHN", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (28000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.73624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CN + HO2 = HCN + H2O2 (B&D #45b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_rad/NonDeO;Cds/H2_d_N3rad +""", +) + +entry( + index = 113, + label = "HO2-3 + CH2N-2 <=> CH3N + O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.73624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CN + HO2 = H2CNH + O2 (B&D #45b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Degeneracy not recalculated + +Converted to training reaction from rate rule: N3d_rad/C;O_Orad +""", +) + +entry( + index = 114, + label = "CH3 + CH2N <=> CH4 + CHN", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.62e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-4.64424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CN + CH3 = HCN + CH4 (B&D #45d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;Cds/H2_d_N3rad +""", +) + +entry( + index = 115, + label = "HO + CH2N <=> H2O + CHN", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.4e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CN + OH = HCN + H2O (B&D #45e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;Cds/H2_d_N3rad +""", +) + +entry( + index = 116, + label = "H + CH2N <=> H2 + CHN", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CN + H = HCN + H2 (B&D #45g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;Cds/H2_d_N3rad +""", +) + +entry( + index = 117, + label = "H2N + CH2N <=> H3N + CHN", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.84e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CN + NH2 = HCN + NH3 (B&D #45h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad;Cds/H2_d_N3rad +""", +) + +entry( + index = 118, + label = "CH2N + O <=> HO-2 + CHN", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CN + O = HCN + OH (B&D #45i1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;Cds/H2_d_N3rad +""", +) + +entry( + index = 119, + label = "H + CH2N-3 <=> H2 + CHN-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HCNH + H = HCN + H2 (B&D #46a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;N3d/H_d_Crad +""", +) + +entry( + index = 120, + label = "CH2N-3 + O <=> HO-2 + CHN-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.7e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HCNH + O = HCN + OH (B&D #46b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;N3d/H_d_Crad +""", +) + +entry( + index = 121, + label = "HO + CH2N-3 <=> H2O + CHN-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HCNH + OH = HCN + H2O (B&D #46c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;N3d/H_d_Crad +""", +) + +entry( + index = 122, + label = "CH2N-3 + CH3 <=> CH4 + CHN-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-4.64424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HCNH + CH3 = HCN + CH4 (B&D #46d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;N3d/H_d_Crad +""", +) + +entry( + index = 123, + label = "H + CH4N <=> H2 + CH3N-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.16e+09, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH + H = H2CNH + H2 (B&D #49b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;Cmethyl_Nrad +""", +) + +entry( + index = 124, + label = "CH4N + O <=> HO-2 + CH3N-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.5e+09, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH + O = H2CNH + OH (B&D #49c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;Cmethyl_Nrad +""", +) + +entry( + index = 125, + label = "HO + CH4N <=> H2O + CH3N-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.08e+07, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH + OH = H2CNH + H2O (B&D #49d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;Cmethyl_Nrad +""", +) + +entry( + index = 126, + label = "CH4N + CH3 <=> CH4 + CH3N-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (7.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-4.64424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH + CH3 = H2CNH + CH4 (B&D #49e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;Cmethyl_Nrad +""", +) + +entry( + index = 127, + label = "H + CH4N-2 <=> H2 + CH3N-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NH2 + H = H2CNH + H2 (B&D #50b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;N3s/H2_s_Cssrad +""", +) + +entry( + index = 128, + label = "CH4N-2 + O <=> HO-2 + CH3N-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NH2 + O = H2CNH + OH (B&D #50c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_atom_triplet;N3s/H2_s_Cssrad +""", +) + +entry( + index = 129, + label = "HO + CH4N-2 <=> H2O + CH3N-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NH2 + OH = H2CNH + H2O (B&D #50d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;N3s/H2_s_Cssrad +""", +) + +entry( + index = 130, + label = "CH3 + CH4N-2 <=> CH4 + CH3N-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-2.63592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NH2 + CH3 = H2CNH + CH4 (B&D #50e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;N3s/H2_s_Cssrad +""", +) + +entry( + index = 131, + label = "H + CH2NO <=> H2 + CHNO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NO + H = HCNO + H2 +The reacting structures are CH2=[N.+][O-] + R = [CH]#[N+][O-] + RH +(D&B #57c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H_rad;Cds/H2_d_N5dcrad/O +""", +) + +entry( + index = 132, + label = "HO + CH2NO <=> H2O + CHNO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NO + OH = HCNO + H2O +(D&B #57e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri_rad;Cds/H2_d_N5dcrad/O +""", +) + +entry( + index = 133, + label = "CH3 + CH2NO <=> CH4 + CHNO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (-4.64424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NO + CH3 = HCNO + CH4 +(D&B #57f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methyl;Cds/H2_d_N5dcrad/O +""", +) + +entry( + index = 134, + label = "H2N + CH2NO <=> H3N + CHNO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.6e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NO + NH2 = HCNO + NH3 +(D&B #57g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad;Cds/H2_d_N5dcrad/O +""", +) + +entry( + index = 135, + label = "C5H7 + C4H7-2 <=> C5H8 + C4H6", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.5e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""Estimated by S.S. Merchant""", + longDesc = +u""" +Estimating rate coefficient for cyclopentadienyl radical + butadieneyl radical +NIST estimate for allyl + iso-butyl is 8E+11 at 1000 K, however in our system the butadieneyl radical is also resonance stabilized +and it will be harder to break the bond to give butadiene + cyclopentadiene. Currently estimate it to be a factor of 5 slower. + +Converted to training reaction from rate rule: C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd +""", +) + From f88eee553d5bbff41e04b02180eb7fbfe0fdc284 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:37:46 -0400 Subject: [PATCH 18/68] H_Abstraction rules to training reactions --- .../kinetics/families/H_Abstraction/groups.py | 1173 +- .../kinetics/families/H_Abstraction/rules.py | 46430 +------------ .../H_Abstraction/training/dictionary.txt | 5123 +- .../H_Abstraction/training/reactions.py | 57184 +++++++++++++++- 4 files changed, 61351 insertions(+), 48559 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index 58cecbd078..334f896052 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -10,6 +10,7 @@ template(reactants=["X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", "Y_rad_birad_trirad_quadrad"], products=["X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", "Y_rad_birad_trirad_quadrad"], ownReverse=True) reversible = True + recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*2', 1, '*3'], @@ -366,13 +367,13 @@ label = "ROOH_pri", group = """ -1 *1 O u0 {2,S} {7,S} +1 C u0 {2,S} {4,S} {5,S} {6,S} 2 O u0 {1,S} {3,S} -3 C u0 {2,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 *2 H u0 {1,S} +3 *1 O u0 {2,S} {7,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 *2 H u0 {3,S} """, kinetics = None, ) @@ -382,13 +383,13 @@ label = "ROOH_sec", group = """ -1 *1 O u0 {2,S} {7,S} +1 C u0 {2,S} {4,S} {5,S} {6,S} 2 O u0 {1,S} {3,S} -3 C u0 {2,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 *2 H u0 {1,S} +3 *1 O u0 {2,S} {7,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {1,S} +7 *2 H u0 {3,S} """, kinetics = None, ) @@ -630,9 +631,9 @@ group = """ 1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 Cd u0 {1,S} {4,D} +3 *2 H u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -643,9 +644,9 @@ group = """ 1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CS u0 {1,S} {4,D} -4 S u0 {3,D} +2 CS u0 {1,S} {4,D} +3 *2 H u0 {1,S} +4 S u0 {2,D} """, kinetics = None, ) @@ -1214,9 +1215,9 @@ """ 1 *1 C u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} {6,S} -3 *2 H u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 C u0 {4,D} +3 Cd u0 {1,S} {5,D} +4 *2 H u0 {1,S} +5 C u0 {3,D} 6 R u0 {2,S} """, kinetics = None, @@ -1359,12 +1360,12 @@ label = "CO/H/Cs\Cs|Cs", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} -4 Cs u0 {1,S} {5,S} -5 Cs u0 {4,S} {6,S} -6 Cs u0 {5,S} +1 *1 C u0 {2,S} {4,D} {5,S} +2 Cs u0 {1,S} {3,S} +3 Cs u0 {2,S} {6,S} +4 O u0 {1,D} +5 *2 H u0 {1,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -1517,11 +1518,11 @@ label = "CS/H/Cd", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 S u0 {1,D} -3 *2 H u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 C u0 {4,D} +1 *1 C u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 S u0 {1,D} +4 *2 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) @@ -1652,15 +1653,15 @@ label = "C/H3/Cs\H2\Cs|O", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cs u0 {2,S} {9,S} +6 *2 H u0 {2,S} 7 H u0 {2,S} 8 H u0 {2,S} -9 [O,S] u0 {6,S} +9 [O,S] u0 {3,S} """, kinetics = None, ) @@ -1874,11 +1875,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {1,S} {6,D} -6 C u0 {5,D} +5 H u0 {1,S} +6 C u0 {2,D} """, kinetics = None, ) @@ -1889,11 +1890,11 @@ group = """ 1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} -2 Cd u0 {1,S} {3,D} {6,S} -3 Cd u0 {2,D} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {4,D} {6,S} -6 C u0 {2,S} {5,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {5,S} +4 C u0 {2,S} {6,S} +5 Cd u0 {3,S} {6,D} +6 Cd u0 {4,S} {5,D} 7 *2 H u0 {1,S} 8 H u0 {1,S} 9 H u0 {1,S} @@ -1906,12 +1907,12 @@ label = "3_methyl_CPD", group = """ -1 *1 Cs u0 {3,S} {7,S} {8,S} {9,S} -2 Cd u0 {3,D} {6,S} -3 Cd u0 {1,S} {2,D} {4,S} -4 Cd u0 {3,S} {5,D} +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {6,S} +4 Cd u0 {2,S} {5,D} 5 Cd u0 {4,D} {6,S} -6 C u0 {2,S} {5,S} +6 C u0 {3,S} {5,S} 7 *2 H u0 {1,S} 8 H u0 {1,S} 9 H u0 {1,S} @@ -1924,15 +1925,15 @@ label = "C/H3/Cd\H_Cd\H2", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {1,S} {6,D} {7,S} -6 Cd u0 {5,D} {8,S} {9,S} -7 H u0 {5,S} -8 H u0 {6,S} -9 H u0 {6,S} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -1942,15 +1943,15 @@ label = "C/H3/Cd\H_Cd\H\Cs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {1,S} {6,D} {7,S} -6 Cd u0 {5,D} {8,S} {9,S} -7 H u0 {5,S} -8 Cs u0 {6,S} -9 H u0 {6,S} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -1960,15 +1961,15 @@ label = "C/H3/Cd\Cs_Cd\H2", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {1,S} {6,D} {7,S} -6 Cd u0 {5,D} {8,S} {9,S} -7 Cs u0 {5,S} -8 H u0 {6,S} -9 H u0 {6,S} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 Cd u0 {2,D} {8,S} {9,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {2,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -2035,11 +2036,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} {6,S} -6 [O,S] u0 {5,S} +2 Cs u0 {1,S} {6,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} +6 [O,S] u0 {2,S} """, kinetics = None, ) @@ -2049,13 +2050,13 @@ label = "C/H2/Cs/Cs\Cs|O", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} {6,S} -6 Cs u0 {5,S} {7,S} -7 [O,S] u0 {6,S} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 Cs u0 {1,S} {3,S} +3 Cs u0 {2,S} {7,S} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {1,S} +7 [O,S] u0 {3,S} """, kinetics = None, ) @@ -2065,13 +2066,13 @@ label = "C/H2/NonDeC_5ring", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} {6,S} -5 Cs u0 {1,S} {7,S} -6 Cs u0 {4,S} {7,S} -7 Cs u0 {5,S} {6,S} +1 *1 C u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 *2 H u0 {1,S} +7 H u0 {1,S} """, kinetics = None, ) @@ -2081,15 +2082,15 @@ label = "C/H2/NonDeC_5ring_fused6_1", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} {6,S} {8,S} -5 Cs u0 {1,S} {7,S} -6 Cs u0 {4,S} {7,S} -7 Cs u0 {5,S} {6,S} {9,S} -8 Cs u0 {4,S} {9,S} -9 Cs u0 {7,S} {8,S} +1 *1 C u0 {2,S} {4,S} {8,S} {9,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 Cs u0 {4,S} {5,S} {7,S} +4 Cs u0 {1,S} {3,S} +5 Cs u0 {2,S} {3,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 *2 H u0 {1,S} +9 H u0 {1,S} """, kinetics = None, ) @@ -2099,15 +2100,15 @@ label = "C/H2/NonDeC_5ring_fused6_2", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} {6,S} {8,S} -5 Cs u0 {1,S} {7,S} {9,S} -6 Cs u0 {4,S} {7,S} -7 Cs u0 {5,S} {6,S} -8 Cs u0 {4,S} {9,S} -9 Cs u0 {5,S} {8,S} +1 *1 C u0 {2,S} {3,S} {8,S} {9,S} +2 Cs u0 {1,S} {4,S} {6,S} +3 Cs u0 {1,S} {5,S} {7,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 *2 H u0 {1,S} +9 H u0 {1,S} """, kinetics = None, ) @@ -2117,17 +2118,17 @@ label = "C/H2/NonDeC_5ring_alpha6ring", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} {6,S} {8,S} -5 Cs u0 {1,S} {7,S} -6 Cs u0 {4,S} {7,S} {11,S} -7 Cs u0 {5,S} {6,S} -8 C u0 {4,S} {9,S} -9 C u0 {8,S} {10,S} -10 C u0 {9,S} {11,S} -11 C u0 {6,S} {10,S} +1 *1 C u0 {2,S} {4,S} {10,S} {11,S} +2 Cs u0 {1,S} {3,S} {6,S} +3 Cs u0 {2,S} {5,S} {7,S} +4 Cs u0 {1,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 C u0 {2,S} {8,S} +7 C u0 {3,S} {9,S} +8 C u0 {6,S} {9,S} +9 C u0 {7,S} {8,S} +10 *2 H u0 {1,S} +11 H u0 {1,S} """, kinetics = None, ) @@ -2137,17 +2138,17 @@ label = "C/H2/NonDeC_5ring_beta6ring", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} {6,S} -5 Cs u0 {1,S} {7,S} -6 Cs u0 {4,S} {7,S} {8,S} -7 Cs u0 {5,S} {6,S} {11,S} +1 *1 C u0 {4,S} {5,S} {10,S} {11,S} +2 Cs u0 {3,S} {4,S} {6,S} +3 Cs u0 {2,S} {5,S} {7,S} +4 Cs u0 {1,S} {2,S} +5 Cs u0 {1,S} {3,S} +6 C u0 {2,S} {8,S} +7 C u0 {3,S} {9,S} 8 C u0 {6,S} {9,S} -9 C u0 {8,S} {10,S} -10 C u0 {9,S} {11,S} -11 C u0 {7,S} {10,S} +9 C u0 {7,S} {8,S} +10 *2 H u0 {1,S} +11 H u0 {1,S} """, kinetics = None, ) @@ -2157,13 +2158,13 @@ label = "C/H2/Cs\H3/Cs\H3", group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *1 C u0 {1,S} {3,S} {7,S} {8,S} -3 Cs u0 {2,S} {9,S} {10,S} {11,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 *2 H u0 {1,S} 5 H u0 {1,S} -6 H u0 {1,S} -7 *2 H u0 {2,S} +6 H u0 {2,S} +7 H u0 {2,S} 8 H u0 {2,S} 9 H u0 {3,S} 10 H u0 {3,S} @@ -2205,20 +2206,20 @@ label = "C/H2/Cs\Cs2/O", group = """ -1 C u0 {2,S} {6,S} {7,S} {8,S} -2 Cs u0 {1,S} {3,S} {5,S} {9,S} -3 *1 C u0 {2,S} {4,S} {10,S} {11,S} -4 O u0 {3,S} {12,S} -5 C u0 {2,S} {13,S} {14,S} {15,S} +1 Cs u0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 {1,S} {5,S} {7,S} {8,S} +3 C u0 {1,S} {9,S} {10,S} {11,S} +4 C u0 {1,S} {12,S} {13,S} {14,S} +5 O u0 {2,S} {15,S} 6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {2,S} -10 *2 H u0 {3,S} +7 *2 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {3,S} +10 H u0 {3,S} 11 H u0 {3,S} 12 H u0 {4,S} -13 H u0 {5,S} -14 H u0 {5,S} +13 H u0 {4,S} +14 H u0 {4,S} 15 H u0 {5,S} """, kinetics = None, @@ -2355,15 +2356,15 @@ label = "C/H2/CO\H/Cs\H3", group = """ -1 Cs u0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u0 {1,S} {3,S} {8,S} {9,S} -3 CO u0 {2,S} {4,D} {10,S} -4 O u0 {3,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 CO u0 {1,S} {9,D} {10,S} +4 *2 H u0 {1,S} 5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 *2 H u0 {2,S} -9 H u0 {2,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 O u0 {3,D} 10 H u0 {3,S} """, kinetics = None, @@ -2375,11 +2376,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cd u0 {1,S} {6,D} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} 5 Cs u0 {1,S} -6 Cd u0 {4,D} +6 Cd u0 {2,D} """, kinetics = None, ) @@ -2389,14 +2390,14 @@ label = "C/H2/Cd\H_Cd\H2/Cs\H3", group = """ -1 Cs u0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u0 {1,S} {3,S} {8,S} {9,S} -3 Cd u0 {2,S} {4,D} {10,S} +1 *1 C u0 {2,S} {3,S} {5,S} {6,S} +2 Cs u0 {1,S} {7,S} {8,S} {9,S} +3 Cd u0 {1,S} {4,D} {10,S} 4 Cd u0 {3,D} {11,S} {12,S} -5 H u0 {1,S} +5 *2 H u0 {1,S} 6 H u0 {1,S} -7 H u0 {1,S} -8 *2 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} 9 H u0 {2,S} 10 H u0 {3,S} 11 H u0 {4,S} @@ -2411,11 +2412,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 CS u0 {1,S} {6,D} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} 5 Cs u0 {1,S} -6 S u0 {4,D} +6 S u0 {2,D} """, kinetics = None, ) @@ -2482,11 +2483,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cd u0 {1,S} {6,D} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} 5 S u0 {1,S} -6 C u0 {4,D} +6 C u0 {2,D} """, kinetics = None, ) @@ -2497,11 +2498,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 CS u0 {1,S} {6,D} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} 5 S u0 {1,S} -6 S u0 {4,D} +6 S u0 {2,D} """, kinetics = None, ) @@ -2610,11 +2611,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cd u0 {1,S} {6,D} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} 5 Ct u0 {1,S} -6 C u0 {4,D} +6 C u0 {2,D} """, kinetics = None, ) @@ -2640,11 +2641,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cd u0 {1,S} {6,D} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} 5 Cb u0 {1,S} -6 C u0 {4,D} +6 C u0 {2,D} """, kinetics = None, ) @@ -2670,11 +2671,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cd u0 {1,S} {6,D} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} +4 H u0 {1,S} 5 CO u0 {1,S} -6 C u0 {4,D} +6 C u0 {2,D} """, kinetics = None, ) @@ -2700,12 +2701,12 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {1,S} {7,D} -6 C u0 {4,D} -7 C u0 {5,D} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 *2 H u0 {1,S} +5 H u0 {1,S} +6 C u0 {2,D} +7 C u0 {3,D} """, kinetics = None, ) @@ -2789,20 +2790,20 @@ label = "C/H/Cs2/Cs\O", group = """ -1 Cs u0 {2,S} {6,S} {7,S} {8,S} -2 *1 C u0 {1,S} {3,S} {5,S} {9,S} -3 Cs u0 {2,S} {4,S} {10,S} {11,S} -4 [O,S] u0 {3,S} {12,S} -5 Cs u0 {2,S} {13,S} {14,S} {15,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 *2 H u0 {2,S} +1 *1 C u0 {2,S} {3,S} {4,S} {6,S} +2 Cs u0 {1,S} {5,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [O,S] u0 {2,S} {15,S} +6 *2 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {3,S} 10 H u0 {3,S} 11 H u0 {3,S} 12 H u0 {4,S} -13 H u0 {5,S} -14 H u0 {5,S} +13 H u0 {4,S} +14 H u0 {4,S} 15 H u0 {5,S} """, kinetics = None, @@ -2813,23 +2814,23 @@ label = "C/H/Cs2/Cs\Cs|O", group = """ -1 Cs u0 {2,S} {6,S} {7,S} {8,S} -2 *1 Cs u0 {1,S} {3,S} {5,S} {9,S} -3 Cs u0 {2,S} {4,S} {10,S} {11,S} -4 Cs u0 {3,S} {12,S} {16,S} {17,S} -5 Cs u0 {2,S} {13,S} {14,S} {15,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 *2 H u0 {2,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} {6,S} +2 Cs u0 {1,S} {5,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {13,S} {14,S} {15,S} +5 Cs u0 {2,S} {12,S} {16,S} {17,S} +6 *2 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {3,S} 10 H u0 {3,S} 11 H u0 {3,S} -12 H u0 {4,S} -13 H u0 {5,S} -14 H u0 {5,S} -15 H u0 {5,S} -16 H u0 {4,S} -17 [O,S] u0 {4,S} +12 H u0 {5,S} +13 H u0 {4,S} +14 H u0 {4,S} +15 H u0 {4,S} +16 H u0 {5,S} +17 [O,S] u0 {5,S} """, kinetics = None, ) @@ -2839,13 +2840,13 @@ label = "C/H/Cs3_5ring", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {6,S} -4 Cs u0 {1,S} {7,S} -5 Cs u0 {1,S} -6 Cs u0 {3,S} {7,S} -7 Cs u0 {4,S} {6,S} +1 *1 C u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} +3 Cs u0 {1,S} {5,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 *2 H u0 {1,S} +7 Cs u0 {1,S} """, kinetics = None, ) @@ -2855,14 +2856,14 @@ label = "C/H/Cs3_5ring_fused6", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {6,S} -4 Cs u0 {1,S} {7,S} -5 Cs u0 {1,S} {8,S} -6 Cs u0 {3,S} {7,S} -7 Cs u0 {4,S} {6,S} {8,S} -8 Cs u0 {5,S} {7,S} +1 *1 C u0 {3,S} {4,S} {5,S} {8,S} +2 Cs u0 {3,S} {6,S} {7,S} +3 Cs u0 {1,S} {2,S} +4 Cs u0 {1,S} {6,S} +5 Cs u0 {1,S} {7,S} +6 Cs u0 {2,S} {4,S} +7 Cs u0 {2,S} {5,S} +8 *2 H u0 {1,S} """, kinetics = None, ) @@ -2872,15 +2873,15 @@ label = "C/H/Cs3_5ring_adj5", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {6,S} -4 Cs u0 {1,S} {7,S} {9,S} -5 Cs u0 {1,S} {8,S} -6 Cs u0 {3,S} {7,S} -7 Cs u0 {4,S} {6,S} -8 Cs u0 {5,S} {9,S} -9 Cs u0 {4,S} {8,S} +1 *1 C u0 {2,S} {3,S} {4,S} {9,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {1,S} {8,S} +5 Cs u0 {2,S} {7,S} +6 Cs u0 {2,S} {8,S} +7 Cs u0 {3,S} {5,S} +8 Cs u0 {4,S} {6,S} +9 *2 H u0 {1,S} """, kinetics = None, ) @@ -3115,11 +3116,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {6,D} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 C u0 {3,D} +6 C u0 {2,D} """, kinetics = None, ) @@ -3130,11 +3131,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 CS u0 {1,S} {6,D} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} -6 S u0 {3,D} +6 S u0 {2,D} """, kinetics = None, ) @@ -3201,11 +3202,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {6,D} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} 4 S u0 {1,S} 5 Cs u0 {1,S} -6 C u0 {3,D} +6 C u0 {2,D} """, kinetics = None, ) @@ -3216,11 +3217,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 CS u0 {1,S} {6,D} +2 CS u0 {1,S} {6,D} +3 *2 H u0 {1,S} 4 S u0 {1,S} 5 Cs u0 {1,S} -6 S u0 {3,D} +6 S u0 {2,D} """, kinetics = None, ) @@ -3385,11 +3386,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {6,D} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {1,S} -6 C u0 {3,D} +6 C u0 {2,D} """, kinetics = None, ) @@ -3415,11 +3416,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {6,D} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} 4 Cb u0 {1,S} 5 Cs u0 {1,S} -6 C u0 {3,D} +6 C u0 {2,D} """, kinetics = None, ) @@ -3444,11 +3445,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {6,D} +2 Cd u0 {1,S} {6,D} +3 *2 H u0 {1,S} 4 CO u0 {1,S} 5 Cs u0 {1,S} -6 C u0 {3,D} +6 C u0 {2,D} """, kinetics = None, ) @@ -3474,12 +3475,12 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +2 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {7,D} +4 *2 H u0 {1,S} 5 Cs u0 {1,S} -6 C u0 {3,D} -7 C u0 {4,D} +6 C u0 {2,D} +7 C u0 {3,D} """, kinetics = None, ) @@ -3728,11 +3729,11 @@ label = "N3d/H/NonDeC", group = """ -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 Cd u0 {1,D} {4,S} {5,S} -4 R u0 {3,S} -5 R u0 {3,S} +1 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 *2 H u0 {2,S} """, kinetics = None, ) @@ -3766,10 +3767,10 @@ label = "N3d/H/OneDe", group = """ -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 Cdd u0 {1,D} {4,D} -4 R!H u0 {3,D} +1 *1 N3d u0 {2,D} {3,S} +2 Cdd u0 {1,D} {4,D} +3 *2 H u0 {1,S} +4 R!H u0 {2,D} """, kinetics = None, ) @@ -3779,10 +3780,10 @@ label = "N3d/H/CddO", group = """ -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 Cdd u0 {1,D} {4,D} -4 O2d u0 {3,D} +1 *1 N3d u0 {2,D} {3,S} +2 Cdd u0 {1,D} {4,D} +3 *2 H u0 {1,S} +4 O2d u0 {2,D} """, kinetics = None, ) @@ -4108,20 +4109,20 @@ label = "O_rad/Cs\H2\Cs|H|Cs2", group = """ -1 C u0 {2,S} {6,S} {7,S} {8,S} -2 C u0 {1,S} {3,S} {5,S} {9,S} -3 Cs u0 {2,S} {4,S} {10,S} {11,S} -4 *3 O u1 {3,S} -5 C u0 {2,S} {12,S} {13,S} {14,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} +1 C u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} {7,S} {8,S} {9,S} +3 Cs u0 {1,S} {6,S} {10,S} {11,S} +4 C u0 {1,S} {12,S} {13,S} {14,S} +5 H u0 {1,S} +6 *3 O u1 {3,S} +7 H u0 {2,S} +8 H u0 {2,S} 9 H u0 {2,S} 10 H u0 {3,S} 11 H u0 {3,S} -12 H u0 {5,S} -13 H u0 {5,S} -14 H u0 {5,S} +12 H u0 {4,S} +13 H u0 {4,S} +14 H u0 {4,S} """, kinetics = None, ) @@ -4142,9 +4143,9 @@ label = "OOC", group = """ -1 *3 O u1 {2,S} -2 O u0 {1,S} {3,S} -3 C u0 {2,S} +1 O u0 {2,S} {3,S} +2 *3 O u1 {1,S} +3 C u0 {1,S} """, kinetics = None, ) @@ -4187,9 +4188,9 @@ label = "O_rad/Cd", group = """ -1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 [Cd,Cdd] u0 {2,D} +1 Cd u0 {2,S} {3,D} +2 *3 O u1 {1,S} +3 [Cd,Cdd] u0 {1,D} """, kinetics = None, ) @@ -4199,12 +4200,12 @@ label = "O_rad/Cd\H_Cd\H2", group = """ -1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} -4 H u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -4214,12 +4215,12 @@ label = "O_rad/Cd\H_Cd\H\Cs", group = """ -1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -4244,12 +4245,12 @@ label = "O_rad/Cd\Cs_Cd\H2", group = """ -1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} -4 Cs u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 *3 O u1 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -4433,9 +4434,9 @@ label = "S_rad/Cd", group = """ -1 *3 S2s u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 Cd u0 {2,S} {3,D} +2 *3 S2s u1 {1,S} +3 C u0 {1,D} """, kinetics = None, ) @@ -4726,10 +4727,10 @@ label = "Cd_Cd\H2_pri_rad", group = """ -1 *3 C u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} {5,S} +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} 3 H u0 {1,S} -4 H u0 {2,S} +4 H u0 {1,S} 5 H u0 {2,S} """, kinetics = None, @@ -4740,10 +4741,10 @@ label = "Cd_Cd\H\Cs_pri_rad", group = """ -1 *3 C u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 Cs u0 {2,S} +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 C u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 H u0 {1,S} 5 H u0 {2,S} """, kinetics = None, @@ -4754,14 +4755,14 @@ label = "Cd_Cd\H\Cs|H2|Cs_pri_rad", group = """ -1 C u0 {2,S} -2 Cs u0 {1,S} {3,S} {5,S} {6,S} -3 Cd u0 {2,S} {4,D} {7,S} -4 *3 Cd u1 {3,D} {8,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {4,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {7,S} +3 *3 Cd u1 {2,D} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -4771,11 +4772,11 @@ label = "Cd_Cd\Cs2_pri_rad", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 Cd u1 {1,D} {5,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -4811,11 +4812,11 @@ label = "Cd_Cd\H2_rad/Cs", group = """ -1 Cd u0 {2,D} {4,S} {5,S} -2 *3 Cd u1 {1,D} {3,S} -3 Cs u0 {2,S} +1 Cd u0 {2,D} {3,S} {4,S} +2 *3 Cd u1 {1,D} {5,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 H u0 {1,S} +5 Cs u0 {2,S} """, kinetics = None, ) @@ -4825,14 +4826,14 @@ label = "Cd_Cd\H\Cs_rad/Cs", group = """ -1 Cs u0 {2,S} {5,S} {6,S} {7,S} -2 *3 Cd u1 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} {8,S} -4 Cs u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cd u0 {3,D} {7,S} {8,S} +3 *3 Cd u1 {1,S} {2,D} +4 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {3,S} +7 Cs u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) @@ -5201,10 +5202,10 @@ label = "CS_rad/Cd", group = """ -1 *3 C u1 {2,D} {3,S} -2 S u0 {1,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +1 *3 C u1 {2,S} {3,D} +2 Cd u0 {1,S} {4,D} +3 S u0 {1,D} +4 C u0 {2,D} """, kinetics = None, ) @@ -5279,11 +5280,11 @@ label = "C_rad/H2/Cs\H3", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {5,S} {6,S} {7,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} +5 H u0 {1,S} 6 H u0 {2,S} 7 H u0 {2,S} """, @@ -5295,13 +5296,13 @@ label = "C_rad/H2/Cs\Cs2\O", group = """ -1 *3 C u1 {2,S} {6,S} {7,S} -2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 C u0 {2,S} -4 [O,S] u0 {2,S} -5 C u0 {2,S} -6 H u0 {1,S} -7 H u0 {1,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 C u0 {1,S} +4 [O,S] u0 {1,S} +5 C u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} """, kinetics = None, ) @@ -5311,14 +5312,14 @@ label = "C_rad/H2/Cs\H\Cs\Cs|O", group = """ -1 *3 C u1 {2,S} {6,S} {7,S} -2 Cs u0 {1,S} {3,S} {5,S} {8,S} -3 C u0 {2,S} {4,S} -4 [O,S] u0 {3,S} -5 C u0 {2,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {2,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 C u0 {1,S} {8,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 [O,S] u0 {3,S} """, kinetics = None, ) @@ -5328,14 +5329,14 @@ label = "C_rad/H2/Cs\H\Cs|Cs\O", group = """ -1 *3 C u1 {2,S} {6,S} {7,S} -2 Cs u0 {1,S} {3,S} {4,S} {8,S} -3 C u0 {2,S} {5,S} -4 [O,S] u0 {2,S} -5 C u0 {3,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {2,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 C u0 {1,S} {8,S} +4 [O,S] u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 C u0 {3,S} """, kinetics = None, ) @@ -5345,13 +5346,13 @@ label = "C_rad/H2/Cs\H2\Cs|Cs|O", group = """ -1 *3 C u1 {2,S} {6,S} {7,S} -2 Cs u0 {1,S} {3,S} {8,S} {9,S} -3 C u0 {2,S} {4,S} {5,S} -4 C u0 {3,S} -5 [O,S] u0 {3,S} -6 H u0 {1,S} -7 H u0 {1,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {8,S} {9,S} +3 C u0 {1,S} {6,S} {7,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 C u0 {3,S} +7 [O,S] u0 {3,S} 8 H u0 {2,S} 9 H u0 {2,S} """, @@ -5363,15 +5364,15 @@ label = "C_rad/H2/Cs\H2\Cs|Cs#O", group = """ -1 *3 C u1 {2,S} {6,S} {7,S} -2 Cs u0 {1,S} {3,S} {8,S} {9,S} -3 C u0 {2,S} {4,S} -4 C u0 {3,S} {5,S} -5 [O,S] u0 {4,S} +1 Cs u0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u1 {1,S} {7,S} {8,S} +3 C u0 {1,S} {4,S} +4 C u0 {3,S} {9,S} +5 H u0 {1,S} 6 H u0 {1,S} -7 H u0 {1,S} +7 H u0 {2,S} 8 H u0 {2,S} -9 H u0 {2,S} +9 [O,S] u0 {4,S} """, kinetics = None, ) @@ -5460,10 +5461,10 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +2 C u0 {1,S} {5,D} 3 H u0 {1,S} -4 C u0 {1,S} {5,D} -5 C u0 {4,D} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) @@ -5488,15 +5489,15 @@ label = "C_rad/H2/Cd\Cs_Cd\H2", group = """ -1 C u0 {2,D} {5,S} {6,S} -2 C u0 {1,D} {3,S} {4,S} -3 *3 C u1 {2,S} {7,S} {8,S} -4 C u0 {2,S} {9,S} {10,S} {11,S} +1 C u0 {2,S} {5,S} {6,S} {7,S} +2 C u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} {8,S} {9,S} +4 *3 C u1 {2,S} {10,S} {11,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 H u0 {3,S} +7 H u0 {1,S} 8 H u0 {3,S} -9 H u0 {4,S} +9 H u0 {3,S} 10 H u0 {4,S} 11 H u0 {4,S} """, @@ -5547,14 +5548,14 @@ label = "C_rad/H/NonDeC_5ring_fused6_1", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} {5,S} {7,S} -4 Cs u0 {1,S} {6,S} -5 Cs u0 {3,S} {6,S} -6 Cs u0 {4,S} {5,S} {8,S} -7 Cs u0 {3,S} {8,S} -8 Cs u0 {6,S} {7,S} +1 Cs u0 {3,S} {4,S} {6,S} +2 Cs u0 {4,S} {5,S} {7,S} +3 *3 C u1 {1,S} {5,S} {8,S} +4 Cs u0 {1,S} {2,S} +5 Cs u0 {2,S} {3,S} +6 Cs u0 {1,S} {7,S} +7 Cs u0 {2,S} {6,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -5564,14 +5565,14 @@ label = "C_rad/H/NonDeC_5ring_fused6_2", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 *3 C u1 {2,S} {3,S} {8,S} +2 Cs u0 {1,S} {4,S} {6,S} 3 Cs u0 {1,S} {5,S} {7,S} -4 Cs u0 {1,S} {6,S} {8,S} -5 Cs u0 {3,S} {6,S} -6 Cs u0 {4,S} {5,S} -7 Cs u0 {3,S} {8,S} -8 Cs u0 {4,S} {7,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 H u0 {1,S} """, kinetics = None, ) @@ -5581,15 +5582,15 @@ label = "C_rad/H/Cs\H3/Cs\H3", group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *3 C u1 {1,S} {3,S} {7,S} -3 Cs u0 {2,S} {8,S} {9,S} {10,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u1 {1,S} {2,S} {10,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} 7 H u0 {2,S} -8 H u0 {3,S} -9 H u0 {3,S} +8 H u0 {2,S} +9 H u0 {2,S} 10 H u0 {3,S} """, kinetics = None, @@ -5600,16 +5601,16 @@ label = "C_rad/H/NonDeC_5ring_alpha6ring", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} {5,S} {7,S} -4 Cs u0 {1,S} {6,S} -5 Cs u0 {3,S} {6,S} {10,S} -6 Cs u0 {4,S} {5,S} -7 C u0 {3,S} {8,S} -8 C u0 {7,S} {9,S} -9 C u0 {8,S} {10,S} -10 C u0 {5,S} {9,S} +1 Cs u0 {2,S} {3,S} {5,S} +2 Cs u0 {1,S} {4,S} {7,S} +3 *3 C u1 {1,S} {6,S} {10,S} +4 Cs u0 {2,S} {6,S} +5 C u0 {1,S} {8,S} +6 Cs u0 {3,S} {4,S} +7 C u0 {2,S} {9,S} +8 C u0 {5,S} {9,S} +9 C u0 {7,S} {8,S} +10 H u0 {3,S} """, kinetics = None, ) @@ -5619,16 +5620,16 @@ label = "C_rad/H/NonDeC_5ring_beta6ring", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} {5,S} -4 Cs u0 {1,S} {6,S} -5 Cs u0 {3,S} {6,S} {7,S} -6 Cs u0 {4,S} {5,S} {10,S} -7 C u0 {5,S} {8,S} -8 C u0 {7,S} {9,S} -9 C u0 {8,S} {10,S} -10 C u0 {6,S} {9,S} +1 Cs u0 {2,S} {4,S} {6,S} +2 Cs u0 {1,S} {5,S} {7,S} +3 *3 C u1 {4,S} {5,S} {10,S} +4 Cs u0 {1,S} {3,S} +5 Cs u0 {2,S} {3,S} +6 C u0 {1,S} {8,S} +7 C u0 {2,S} {9,S} +8 C u0 {6,S} {9,S} +9 C u0 {7,S} {8,S} +10 H u0 {3,S} """, kinetics = None, ) @@ -5638,13 +5639,13 @@ label = "C_rad/H/Cs\H2\CO/Cs", group = """ -1 Cs u0 {2,S} -2 *3 C u1 {1,S} {3,S} {5,S} -3 Cs u0 {2,S} {4,S} {6,S} {7,S} -4 [CO,CS] u0 {3,S} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 [CO,CS] u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {2,S} +7 H u0 {2,S} """, kinetics = None, ) @@ -5654,18 +5655,18 @@ label = "C_rad/H/Cs\H2\Cs/Cs\H2\O", group = """ -1 C u0 {2,S} {6,S} {7,S} {8,S} -2 Cs u0 {1,S} {3,S} {9,S} {10,S} -3 *3 C u1 {2,S} {4,S} {11,S} -4 Cs u0 {3,S} {5,S} {12,S} {13,S} -5 [O,S] u0 {4,S} {14,S} +1 Cs u0 {3,S} {4,S} {6,S} {7,S} +2 Cs u0 {4,S} {5,S} {11,S} {12,S} +3 C u0 {1,S} {8,S} {9,S} {10,S} +4 *3 C u1 {1,S} {2,S} {13,S} +5 [O,S] u0 {2,S} {14,S} 6 H u0 {1,S} 7 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {2,S} -10 H u0 {2,S} -11 H u0 {3,S} -12 H u0 {4,S} +8 H u0 {3,S} +9 H u0 {3,S} +10 H u0 {3,S} +11 H u0 {2,S} +12 H u0 {2,S} 13 H u0 {4,S} 14 H u0 {5,S} """, @@ -5677,17 +5678,17 @@ label = "C_rad/H/Cs\H\Cs\O/Cs", group = """ -1 Cs u0 {3,S} {6,S} {7,S} {8,S} -2 Cs u0 {4,S} {9,S} {10,S} {11,S} -3 *3 C u1 {1,S} {4,S} {12,S} -4 Cs u0 {2,S} {3,S} {5,S} {13,S} -5 [O2s,S2s] u0 {4,S} {14,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cs u0 {1,S} {7,S} {8,S} {9,S} +3 Cs u0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 {1,S} {3,S} {13,S} +5 [O2s,S2s] u0 {1,S} {14,S} 6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} 9 H u0 {2,S} -10 H u0 {2,S} -11 H u0 {2,S} +10 H u0 {3,S} +11 H u0 {3,S} 12 H u0 {3,S} 13 H u0 {4,S} 14 H u0 {5,S} @@ -5700,18 +5701,18 @@ label = "C_rad/H/Cs\H2\Cs|O/Cs", group = """ -1 Cs u0 {2,S} {6,S} {7,S} {8,S} -2 *3 C u1 {1,S} {3,S} {9,S} -3 Cs u0 {2,S} {4,S} {10,S} {11,S} -4 C u0 {3,S} {5,S} {12,S} {13,S} -5 [O,S] u0 {4,S} {14,S} +1 Cs u0 {2,S} {4,S} {6,S} {7,S} +2 C u0 {1,S} {5,S} {8,S} {9,S} +3 Cs u0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 {1,S} {3,S} {13,S} +5 [O,S] u0 {2,S} {14,S} 6 H u0 {1,S} 7 H u0 {1,S} -8 H u0 {1,S} +8 H u0 {2,S} 9 H u0 {2,S} 10 H u0 {3,S} 11 H u0 {3,S} -12 H u0 {4,S} +12 H u0 {3,S} 13 H u0 {4,S} 14 H u0 {5,S} """, @@ -5749,13 +5750,13 @@ label = "C_rad/H/Cs\H2\Cs/O", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 O u0 {1,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 Cs u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 {1,S} {6,S} {7,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} +7 O u0 {2,S} """, kinetics = None, ) @@ -5765,16 +5766,16 @@ label = "C_rad/H/Cs\H2\Cs|H2|Cs/O", group = """ -1 C u0 {2,S} {6,S} {7,S} {8,S} -2 Cs u0 {1,S} {3,S} {9,S} {10,S} -3 Cs u0 {2,S} {4,S} {11,S} {12,S} -4 *3 C u1 {3,S} {5,S} {13,S} +1 Cs u0 {2,S} {3,S} {6,S} {7,S} +2 Cs u0 {1,S} {4,S} {8,S} {9,S} +3 C u0 {1,S} {10,S} {11,S} {12,S} +4 *3 C u1 {2,S} {5,S} {13,S} 5 O u0 {4,S} {14,S} 6 H u0 {1,S} 7 H u0 {1,S} -8 H u0 {1,S} +8 H u0 {2,S} 9 H u0 {2,S} -10 H u0 {2,S} +10 H u0 {3,S} 11 H u0 {3,S} 12 H u0 {3,S} 13 H u0 {4,S} @@ -5788,14 +5789,14 @@ label = "C_rad/H/Cs\H\Cs2/O", group = """ -1 C u0 {2,S} -2 Cs u0 {1,S} {3,S} {5,S} {6,S} -3 *3 C u1 {2,S} {4,S} {7,S} -4 O u0 {3,S} {8,S} -5 C u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {4,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 {1,S} {3,S} {7,S} +3 O u0 {2,S} {8,S} +4 C u0 {1,S} +5 C u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {3,S} """, kinetics = None, ) @@ -5961,14 +5962,14 @@ label = "C_rad/H/CO\H/Cs\H3", group = """ -1 Cs u0 {2,S} {5,S} {6,S} {7,S} -2 *3 C u1 {1,S} {3,S} {8,S} -3 CO u0 {2,S} {4,D} {9,S} -4 O u0 {3,D} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 {1,S} {3,S} {7,S} +3 CO u0 {2,S} {8,D} {9,S} +4 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {2,S} +7 H u0 {2,S} +8 O u0 {3,D} 9 H u0 {3,S} """, kinetics = None, @@ -5980,10 +5981,10 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cd u0 {1,S} {5,D} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} 4 Cs u0 {1,S} -5 C u0 {3,D} +5 C u0 {2,D} """, kinetics = None, ) @@ -6059,10 +6060,10 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cd u0 {1,S} {5,D} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} 4 S u0 {1,S} -5 C u0 {3,D} +5 C u0 {2,D} """, kinetics = None, ) @@ -6073,10 +6074,10 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 CS u0 {1,S} {5,D} +2 CS u0 {1,S} {5,D} +3 H u0 {1,S} 4 S u0 {1,S} -5 S u0 {3,D} +5 S u0 {2,D} """, kinetics = None, ) @@ -6191,10 +6192,10 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cd u0 {1,S} {5,D} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} 4 Ct u0 {1,S} -5 C u0 {3,D} +5 C u0 {2,D} """, kinetics = None, ) @@ -6219,10 +6220,10 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cd u0 {1,S} {5,D} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} 4 Cb u0 {1,S} -5 C u0 {3,D} +5 C u0 {2,D} """, kinetics = None, ) @@ -6247,10 +6248,10 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cd u0 {1,S} {5,D} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} 4 CO u0 {1,S} -5 C u0 {3,D} +5 C u0 {2,D} """, kinetics = None, ) @@ -6274,11 +6275,11 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 C u0 {3,D} -6 C u0 {4,D} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) @@ -6357,11 +6358,11 @@ label = "C_rad/Cs2/Cs\O", group = """ -1 Cs u0 {2,S} -2 *3 C u1 {1,S} {3,S} {5,S} -3 Cs u0 {2,S} {4,S} -4 [O,S] u0 {3,S} -5 Cs u0 {2,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} {5,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 [O,S] u0 {2,S} """, kinetics = None, ) @@ -6371,13 +6372,13 @@ label = "C_rad/Cs3_5ring_fused6", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {5,S} -3 Cs u0 {1,S} {6,S} -4 Cs u0 {1,S} {7,S} -5 Cs u0 {2,S} {6,S} -6 Cs u0 {3,S} {5,S} {7,S} -7 Cs u0 {4,S} {6,S} +1 *3 C u1 {3,S} {4,S} {5,S} +2 Cs u0 {3,S} {6,S} {7,S} +3 Cs u0 {1,S} {2,S} +4 Cs u0 {1,S} {6,S} +5 Cs u0 {1,S} {7,S} +6 Cs u0 {2,S} {4,S} +7 Cs u0 {2,S} {5,S} """, kinetics = None, ) @@ -6388,13 +6389,13 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {5,S} -3 Cs u0 {1,S} {6,S} {8,S} -4 Cs u0 {1,S} {7,S} -5 Cs u0 {2,S} {6,S} -6 Cs u0 {3,S} {5,S} -7 Cs u0 {4,S} {8,S} -8 Cs u0 {3,S} {7,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {1,S} {8,S} +5 Cs u0 {2,S} {7,S} +6 Cs u0 {2,S} {8,S} +7 Cs u0 {3,S} {5,S} +8 Cs u0 {4,S} {6,S} """, kinetics = None, ) @@ -6444,17 +6445,17 @@ label = "C_rad/O/Cs/Cs\Cs", group = """ -1 C u0 {3,S} {6,S} {7,S} {8,S} -2 Cs u0 {4,S} {9,S} {10,S} {11,S} -3 Cs u0 {1,S} {4,S} {12,S} {13,S} -4 *3 C u1 {2,S} {3,S} {5,S} +1 Cs u0 {2,S} {4,S} {6,S} {7,S} +2 C u0 {1,S} {8,S} {9,S} {10,S} +3 Cs u0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 {1,S} {3,S} {5,S} 5 O u0 {4,S} {14,S} 6 H u0 {1,S} 7 H u0 {1,S} -8 H u0 {1,S} +8 H u0 {2,S} 9 H u0 {2,S} 10 H u0 {2,S} -11 H u0 {2,S} +11 H u0 {3,S} 12 H u0 {3,S} 13 H u0 {3,S} 14 H u0 {5,S} @@ -7112,9 +7113,9 @@ label = "N3d_rad/OneDeCdd_O", group = """ -1 *3 N3d u1 {2,D} -2 Cdd u0 {1,D} {3,D} -3 O2d u0 {2,D} +1 Cdd u0 {2,D} {3,D} +2 *3 N3d u1 {1,D} +3 O2d u0 {1,D} """, kinetics = None, ) @@ -7753,11 +7754,11 @@ label = "disprop2", group = """ -1 *1 R u0 {2,S} {3,S} -2 R u0 {1,S} {4,D} -3 *2 H u0 {1,S} -4 R u0 {2,D} {5,S} -5 R u1 {4,S} +1 R u0 {2,S} {3,D} +2 *1 R u0 {1,S} {4,S} +3 R u0 {1,D} {5,S} +4 *2 H u0 {2,S} +5 R u1 {3,S} """, shortDesc = u"""""", longDesc = @@ -7770,11 +7771,11 @@ label = "disprop3", group = """ -1 *1 R u0 {2,S} {3,S} -2 R u0 {1,S} {4,T} -3 *2 H u0 {1,S} -4 R u0 {2,T} {5,S} -5 R u1 {4,S} +1 R u0 {2,S} {3,T} +2 *1 R u0 {1,S} {4,S} +3 R u0 {1,T} {5,S} +4 *2 H u0 {2,S} +5 R u1 {3,S} """, shortDesc = u"""""", longDesc = @@ -7787,13 +7788,13 @@ label = "disprop4", group = """ -1 *1 R u0 {2,S} {3,S} -2 R u0 {1,S} {4,D} -3 *2 H u0 {1,S} -4 R u0 {2,D} {5,S} -5 R u0 {4,S} {6,D} -6 R u0 {5,D} {7,S} -7 R u1 {6,S} +1 R u0 {2,D} {3,S} +2 R u0 {1,D} {4,S} +3 R u0 {1,S} {5,D} +4 *1 R u0 {2,S} {6,S} +5 R u0 {3,D} {7,S} +6 *2 H u0 {4,S} +7 R u1 {5,S} """, shortDesc = u"""""", longDesc = @@ -7806,13 +7807,13 @@ label = "disprop5", group = """ -1 *1 R u0 {2,S} {3,S} -2 R u0 {1,S} {4,D} -3 *2 H u0 {1,S} -4 R u0 {2,D} {5,S} -5 R u0 {4,S} {6,D} -6 R u0 {5,D} {7,S} -7 R u1 {6,S} +1 R u0 {2,D} {3,S} +2 R u0 {1,D} {4,S} +3 R u0 {1,S} {5,D} +4 *1 R u0 {2,S} {6,S} +5 R u0 {3,D} {7,S} +6 *2 H u0 {4,S} +7 R u1 {5,S} """, shortDesc = u"""""", longDesc = diff --git a/input/kinetics/families/H_Abstraction/rules.py b/input/kinetics/families/H_Abstraction/rules.py index 82432f4420..e0deac2a52 100644 --- a/input/kinetics/families/H_Abstraction/rules.py +++ b/input/kinetics/families/H_Abstraction/rules.py @@ -82,46525 +82,929 @@ ) entry( - index = 3, - label = "X_H;O_atom_triplet", - kinetics = ArrheniusEP( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0.75, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Dean, A. M. [118]""", - longDesc = -u""" -[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. -""", -) - -entry( - index = 4, - label = "X_H;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0.5, - E0 = (10.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Dean, A. M. [118]""", - longDesc = -u""" -[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. -""", -) - -entry( - index = 5, - label = "X_H;O_sec_rad", - kinetics = ArrheniusEP( - A = (14000, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0.6, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Dean, A. M. [118]""", - longDesc = -u""" -[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. -""", -) - -entry( - index = 6, - label = "X_H;C_methyl", - kinetics = ArrheniusEP( - A = (810000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0.65, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Dean, A. M. [118]""", - longDesc = -u""" -[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. -""", -) - -entry( - index = 7, - label = "X_H;O2b", - kinetics = ArrheniusEP( - A = (5e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 1, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""Estimate [W.H. Green]""", -) - -entry( - index = 8, - label = "O/H/NonDeC;O2b", - kinetics = ArrheniusEP( - A = (5e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 1, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""Estimate [W.H. Green]""", -) - -entry( - index = 142, - label = "C/H3/Cs;O_pri_rad", - kinetics = ArrheniusEP( - A = (5.93e+06, 'cm^3/(mol*s)'), - n = 1.8, - alpha = 0, - E0 = (1.431, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H)""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -Rate expressions for H atom abstraction from fuels. -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: primary (a) -Verified by Karma James - -**HOWEVER** This entry should probably use the numbers for primary(d) not primary(a). -Primary(a) is for a primary on neopentane; primary(d) is for a primary on propane. -Richard West. (Updated accordingly). - -These numbers reported by Curran et al. were apparently taken from -N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 - -Rate expression is changed to per H.(divided by 3) -Yushi Suzuki -""", -) - -entry( - index = 143, - label = "C/H2/NonDeC;O_pri_rad", - kinetics = ArrheniusEP( - A = (450000, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.133, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -Rate expressions for H atom abstraction from fuels. -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: secondary (b) - -Verified by Karma James - -These numbers reported by Curran et al. were apparently taken from -N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 - - -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki -""", -) - -entry( - index = 144, - label = "C/H/Cs3;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.7e+06, 'cm^3/(mol*s)'), - n = 1.9, - alpha = 0, - E0 = (-1.451, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -Rate expressions for H atom abstraction from fuels. -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: tertiary (c) - -Verified by Karma James - -These numbers reported by Curran et al. were apparently taken from -N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 -""", -) - -entry( - index = 145, - label = "C/H3/Cs;O_atom_triplet", - kinetics = ArrheniusEP( - A = (950, 'cm^3/(mol*s)'), - n = 3.05, - alpha = 0, - E0 = (3.123, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: primary (a) - -Verified by Karma James - -Rate expression is changed to per H.(divided by 9) -Yushi Suzuki -""", -) - -entry( - index = 146, - label = "C/H2/NonDeC;O_atom_triplet", - kinetics = ArrheniusEP( - A = (23900, 'cm^3/(mol*s)'), - n = 2.71, - alpha = 0, - E0 = (2.106, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: secondary (b) - -Verified by Karma James - - -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki -""", -) - -entry( - index = 147, - label = "C/H/Cs3;O_atom_triplet", + index = 257, + label = "O_pri;O_pri_rad", kinetics = ArrheniusEP( - A = (383000, 'cm^3/(mol*s)'), - n = 2.41, + A = (2.417e-07, 'cm^3/(mol*s)'), + n = 5.48, alpha = 0, - E0 = (1.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (0.274, 'kcal/mol'), + Tmin = (200, 'K'), + Tmax = (700, 'K'), ), - rank = 10, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + rank = 5, + shortDesc = u"""Masgrau et al. [141] Transition state theory.""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: tertiary (c) +[141] Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J.M. J. Phys. Chem. A. 1999, 103, 1044. +H2O + OH --> OH + H2O . C.D.W refitted their k(T) to get A, n, and Ea, and divided original rate expression by 2, to get rate expression per H atom. -Verified by Karma James +pg 1050, Table 4, Section: HO + HOH = HOH + OH(1), Column k_ab_CVT/SCT +MRH computed modified Arrhenius parameters using least-squares regression: ln(k) = ln(A) + n*ln(T) - (E/R)*(1/T) -This rate parameter actually comes from following new mechanism for PRF. +E: Multiplied (E/R) expression by 1.987e-3 -https://www-pls.llnl.gov/data/docs/science_and_technology/chemistry/combustion/prf_2d_mech.txt +A: exp(ln(A)), multiplied by 6.02e23 (to convert /molecule to /mol) and divided by 2 (to get rate per H atom) -Yushi Suzuki +Certified by MRH on 7Aug2009 """, ) entry( - index = 148, - label = "C/H3/Cs;O_rad/NonDeO", + index = 537, + label = "H2O2;O_rad/NonDeO", kinetics = ArrheniusEP( - A = (2.8e+12, 'cm^3/(mol*s)'), - n = 0, + A = (0.092, 'cm^3/(mol*s)', '*|/', 3), + n = 3.96, alpha = 0, - E0 = (20.435, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + E0 = (6.63, 'kcal/mol', '+|-', 2), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Walker, R. W. Reactions of HO 2 radicals in combustion chemistry.""", + rank = 5, + shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 536.""", longDesc = u""" -Walker, R. W. Symposium (International) on Combustion. Vol. 22. No. 1. Elsevier, 1989. -Reactions of HO 2 radicals in combustion chemistry. - -Cited as source in: -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: primary (a) -Verified by Karma James +Rxn family nodes: H2O2 + O_rad/NonDeO -Rate expression is changed to per H.(divided by 9) -Yushi Suzuki +The rate coefficient for this node was taken from node 536 (H2O2 + OOCH3) +by analogy: HOOH + *O-O-R. Discussed with MRH. """, ) entry( - index = 149, - label = "C/H2/NonDeC;O_rad/NonDeO", + index = 2008, + label = "C/H3/Ct;InChI=1S/NO3/c2-1(3)4", kinetics = ArrheniusEP( - A = (2.8e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (17.686, 'kcal/mol'), + A = (810000, 'cm^3/(mol*s)'), + n = 1.87, + alpha = 0.15, + E0 = (9.42, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: secondary (b) - -Verified by Karma James - -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki -""", + rank = 1, + shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", ) entry( - index = 150, - label = "C/H/Cs3;O_rad/NonDeO", + index = 3000, + label = "N5dc/H/NonDeOO;H_rad", kinetics = ArrheniusEP( - A = (2.8e+12, 'cm^3/(mol*s)'), - n = 0, + A = (2.4e+08, 'cm^3/(mol*s)'), + n = 1.5, alpha = 0, - E0 = (16.013, 'kcal/mol'), + E0 = (4.16, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + rank = 1, + shortDesc = u"""Added by Beat Buesser""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: tertiary (c) - -Verified by Karma James +Added by Beat Buesser, value for reaction: HNO2 + H = H2 + NO2 (B&D #41a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) entry( - index = 151, - label = "C/H3/Cs;O_rad/NonDeC", + index = 3000, + label = "N5dc/H/NonDeOO;O_atom_triplet", kinetics = ArrheniusEP( - A = (5.27e+10, 'cm^3/(mol*s)'), - n = 0, + A = (1.7e+08, 'cm^3/(mol*s)'), + n = 1.5, alpha = 0, - E0 = (7, 'kcal/mol'), + E0 = (2.36, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + rank = 1, + shortDesc = u"""Added by Beat Buesser""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: primary (a) - -Verified by Karma James - -Rate expression is changed to per H.(divided by 9) -Yushi Suzuki +Added by Beat Buesser, value for reaction: HNO2 + O = OH + NO2 (B&D #41b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) entry( - index = 152, - label = "C/H2/NonDeC;O_rad/NonDeC", + index = 3000, + label = "N5dc/H/NonDeOO;O_pri_rad", kinetics = ArrheniusEP( - A = (5.5e+10, 'cm^3/(mol*s)'), - n = 0, + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 2, alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: secondary (b) - -Verified by Karma James - -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki -""", -) - -entry( - index = 153, - label = "C/H/Cs3;O_rad/NonDeC", - kinetics = ArrheniusEP( - A = (1.9e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: tertiary (c) - -Verified by Karma James -""", -) - -entry( - index = 154, - label = "C/H3/Cs;O2b", - kinetics = ArrheniusEP( - A = (7e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (50.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: primary (a) - -Verified by Karma James - -Rate expression is changed to per H.(divided by 9) -Yushi Suzuki -""", -) - -entry( - index = 155, - label = "C/H2/NonDeC;O2b", - kinetics = ArrheniusEP( - A = (7e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (48.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: secondary (b) - -Verified by Karma James - -Rate expression is changed to per H.(divided by 2) -Yushi Suzuki -""", -) - -entry( - index = 156, - label = "C/H/Cs3;O2b", - kinetics = ArrheniusEP( - A = (7e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (46.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: tertiary (c) - -Verified by Karma James -""", -) - -entry( - index = 157, - label = "H2;O2b", - kinetics = ArrheniusEP( - A = (7.25e+13, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (56.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (800, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2 + O2 --> H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1091, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 3,2. - -Verified by Karma James - -pg. 1109: Discussion of evaluated data - -Recommended value computed using reverse rate and thermodynamics - -MRH 28-Aug-2009 -""", -) - -entry( - index = 158, - label = "H2;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (4730, 'cm^3/(mol*s)'), - n = 2.56, - alpha = 0, - E0 = (5.03, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), - rank = 5, - shortDesc = u"""Knyazev et al. [119] Transition state theory.""", - longDesc = -u""" -[119] Knyazev, V.D; Bencsura, A.; Stoliarov, S.I.; Slagle, I.R. J. Phys. Chem. 1996, 100, 11346. -H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 9.45E+03), to get rate expression per H atom. -""", -) - -entry( - index = 159, - label = "H2;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (11100, 'cm^3/(mol*s)'), - n = 2.48, - alpha = 0, - E0 = (7.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (3500, 'K'), - ), - rank = 5, - shortDesc = u"""Mebel et al. [120] Transition state theory.""", - longDesc = -u""" -[120] Mebel, A.M.; Morokuma, K.; Lin, M.C. J Chem. Phys. 1995, 103, 3440. -H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. -""", -) - -entry( - index = 160, - label = "H2;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (1.58e+09, 'cm^3/(mol*s)'), - n = 0.7, - alpha = 0, - E0 = (5.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Weissman et al. [121] Transition state theory.""", - longDesc = -u""" -[121] Weissman, M.A.; Benson, S.W. J. Phys. Chem. 1988, 92, 4080. -H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 3.15E+09), to get rate expression per H atom. -""", -) - -entry( - index = 161, - label = "H2;Ct_rad", - kinetics = ArrheniusEP( - A = (5.4e+12, 'cm^3/(mol*s)', '*|/', 3.16), - n = 0, - alpha = 0, - E0 = (2.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [94] literature review.""", - longDesc = -u""" -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -H2 + C2H --> H + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 863 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 1. Bimolecular reactions - C2H Radical Reactions. - -Verified by Karma James - -pg.1013-1014: Discussion on evaluated data - -C2H+H2-->C2H2+H: Recommended rate coefficient is that reported by Koshi et al. Rate - -coefficient was computed for low temperatures, but extrapolation to higher temperatures -fits other reported data reasonably well. -MRH 31-Aug-2009 -""", -) - -entry( - index = 162, - label = "H2;Cb_rad", - kinetics = ArrheniusEP( - A = (28600, 'cm^3/(mol*s)'), - n = 2.43, - alpha = 0, - E0 = (6.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (5000, 'K'), - ), - rank = 5, - shortDesc = u"""Mebel et al. [122] Transition state theory.""", - longDesc = -u""" -[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. -H2 + phenyl --> H + benzene C.D.W divided original rate expression by 2 ( from A = 5.71E+04), to get rate expression per H atom. -""", -) - -entry( - index = 163, - label = "H2;CO_pri_rad", - kinetics = ArrheniusEP( - A = (900000, 'cm^3/(mol*s)', '*|/', 5), - n = 2, - alpha = 0, - E0 = (17.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2 + HCO --> H + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,2. - -Verified by Karma James - -pg. 1147: Discussion of evaluated data - -Recommended value computed using reverse rate and thermodynamics - -MRH 28-Aug-2009 -""", -) - -entry( - index = 164, - label = "H2;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (2.06e+06, 'cm^3/(mol*s)', '*|/', 3), - n = 1.82, - alpha = 0, - E0 = (17.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2 + CH3CO --> H + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -pg. 1229: Discussion on evaluated data - -No experimental data for forward rxn, at the time - -Reviewers noticed that k(H+HCHO=H2+HCO) / k(H+CH3CHO=H2+CH3CO) ~ 2, due to double the number of H atoms available - -Used 0.5*k(H+HCHO=H2+HCO) and equilibrium constant to compute recommended rate expression - -Verified by MRH on 10Aug2009 -""", -) - -entry( - index = 165, - label = "H2;O_pri_rad", - kinetics = ArrheniusEP( - A = (9.1e+08, 'cm^3/(mol*s)'), - n = 1.21, - alpha = 0, - E0 = (4.71, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (2400, 'K'), - ), - rank = 5, - shortDesc = u"""Isaacson [123] Transition state theory.""", - longDesc = -u""" -[123] Isaacson, A.D. J. Chem. Phys. 1997, 107, 3832. -H2 + O2 --> H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. - -166. [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. - -H2 + CH3O --> H + CH3OH The calculated reverse rate constants are in good agreement with experiment. (This is -R1 in the paper) - -C.D.W divided original rate expression by 2, to get rate expression per H atom. - -Verified by Greg Magoon; maximum error of fitted expression from tabular data for forward rate constant, kr1 is 15% (cf. p. 3758) -""", -) - -entry( - index = 166, - label = "H2;O_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.0632, 'cm^3/(mol*s)'), - n = 4, - alpha = 0, - E0 = (4.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", -) - -entry( - index = 167, - label = "C_methane;O2b", - kinetics = ArrheniusEP( - A = (9.925e+12, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - alpha = 0, - E0 = (56.83, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH4 + O2 --> CH3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 417 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O2 Reactions. - -Verified by Karma James - -pg.483: Discussion on evaluated data - -O2+CH4 --> HO2+CH3: Recommended data based on experimental value for CH2O + O2 --> - -HO2 + HCO. Assumes equal A factor per C-H bond and Ea = deltaH. -MRH 31-Aug-2009 -""", -) - -entry( - index = 168, - label = "C_methane;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.0216, 'cm^3/(mol*s)', '*|/', 2), - n = 4.14, - alpha = 0, - E0 = (12.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + C2H5 --> CH3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -pg. 1177: Discussion on evaluated data - -No experimental data for forward rxn, at the time - -Recommended data from reverse rate and equilibrium constant - -Verified by MRH on 10Aug2009 -""", -) - -entry( - index = 169, - label = "C_methane;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000181, 'cm^3/(mol*s)', '*|/', 2), - n = 4.4, - alpha = 0, - E0 = (10.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -CH4 + iso-C3H7 --> CH3 + C3H8 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,10. - -Verified by Karma James - -pg. 935: Discussion on evaluated data - -Entry 42,10: No data available at the time. Author recommends rate coefficient - -expression based on reverse rate and equilibrium constant. -MRH 30-Aug-2009 -""", -) - -entry( - index = 170, - label = "C_methane;Ct_rad", - kinetics = ArrheniusEP( - A = (4.53e+11, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + C2H --> CH3 + C2H2 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,10. - -Verified by Karma James - -pg. 1220: Discussion of evaluated data - -Recommended data is expression given by Brown and Laufer (1981). - -They computed the pre-exponential factor by the bond energy-bond order (BEBO) method - -and combined that with experimental k at room temperature to yield Arrhenius expression -MRH 28-Aug-2009 -""", -) - -entry( - index = 171, - label = "C_methane;Cb_rad", - kinetics = ArrheniusEP( - A = (5e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (8.6, 'kcal/mol'), - Tmin = (560, 'K'), - Tmax = (1410, 'K'), - ), - rank = 4, - shortDesc = u"""Heckmann et al. [124]""", - longDesc = -u""" -[124] Heckmann, E.; Hippler, H. Troe, J. Sypm. Int. Combust. Proc. 1996, 26, 543. -Absolute value measured directly (excitation technique: thermal, analytical technique: vis-UV absorption) CH4 + phenyl --> benzene - -C.D.W divided original rate expression by 4, to get rate expression per H atom. -""", -) - -entry( - index = 172, - label = "C_methane;CO_pri_rad", - kinetics = ArrheniusEP( - A = (1820, 'cm^3/(mol*s)', '*|/', 5), - n = 2.85, - alpha = 0, - E0 = (22.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + HCO --> CH3 + CH2O C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,10. - -Verified by Karma James - -pg. 1150: Discussion on evaluated data - -Recommended data computed using reverse rate and equilibrium constant - -MRH 28-Aug-2009 -""", -) - -entry( - index = 173, - label = "C_methane;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (543, 'cm^3/(mol*s)', '*|/', 5), - n = 2.88, - alpha = 0, - E0 = (21.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + CH3CO --> CH3 + CH3CHO C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,10. - -Verified by Karma James - -pg. 1231: Discussion on evaluated data - -Recommended number computed from reverse rate and equilibrium constant - -MRH 28-Aug-2009 -""", -) - -entry( - index = 174, - label = "C_methane;O_pri_rad", - kinetics = ArrheniusEP( - A = (0.385, 'cm^3/(mol*s)'), - n = 3.95, - alpha = 0, - E0 = (0.55, 'kcal/mol'), - Tmin = (223, 'K'), - Tmax = (2400, 'K'), - ), - rank = 5, - shortDesc = u"""Melissas and Truhlar [125] Transition state theory.""", - longDesc = -u""" -[125] Melissas, V.S.; Truhlar, D.G. J. Chem. Phys. 1993,99,1010. -CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. -""", -) - -entry( - index = 175, - label = "C_methane;O_pri_rad", - kinetics = ArrheniusEP( - A = (3.93e+06, 'cm^3/(mol*s)', '*|/', 1.41), - n = 1.83, - alpha = 0, - E0 = (2.78, 'kcal/mol'), - Tmin = (240, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 419 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.571-572: Discussion on evaluated data - -OH+CH4 --> H2O+CH3: "The preferred value of k is that obtained experimentally by - -Madronich and Felder which predicts very precisely the data obtained between -240 and 2000K." -MRH 31-Aug-2009 -""", -) - -entry( - index = 176, - label = "C_methane;O_pri_rad", - kinetics = ArrheniusEP( - A = (2.55e+07, 'cm^3/(mol*s)'), - n = 1.6, - alpha = 0, - E0 = (3.12, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (1510, 'K'), - ), - rank = 5, - shortDesc = u"""Cohen et al. [101] Transition state theory.""", - longDesc = -u""" -[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. -CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. -""", -) - -entry( - index = 177, - label = "C_methane;O_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.000155, 'cm^3/(mol*s)'), - n = 5, - alpha = 0, - E0 = (5.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", - longDesc = -u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -CH4 + CH3O --> CH3 + CH3OH The calculated reverse rate constants are in good agreement with experiment. (Rxn. -R3 in paper) - -C.D.W divided original rate expression by 4 ( from A= 1.51E+09), to get rate expression per H atom. - -Verified by Greg Magoon; cf. reverse reaction, #261, below -""", -) - -entry( - index = 178, - label = "C_methane;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (4.53e+10, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (18.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + HO2 --> CH3 + H2O2 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1093, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 10,7. - -Verified by Karma James - -pg. 1131: Discussion on evaluated data - -Recommended data is based on expression for HO2 attach on alkanes (Walker) - -MRH 28-Aug-2009 -""", -) - -entry( - index = 179, - label = "C/H3/Cs;O2b", - kinetics = ArrheniusEP( - A = (1.005e+13, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - alpha = 0, - E0 = (51.87, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -C2H6 + O2 --> C2H5 + HO2 C.D.W divided original rate expression by 6, to get rate expression per H atom. - -pg 417 Evaluated Kinetic Data for Combustion Modelling Table 1. Bimolecular reactions - O2 Reactions. (The value for E0 does not - -match the value in the reference, E0 RMG = 1.87; E0 Reference = 51.86) - -Verified by Karma James - -pg.484: Discussion on evaluated data - -O2+C2H6 --> HO2+C2H5: "The value given in the Walker review has been modified slightly - -to allow for the higher heat of formation of the C2H5 radical now recommended -and for an assumed equal A factor per C-H bond in CH2O+O2 and C2H6+O2." -*** NOTE: MRH agrees with KJ on discrepancy in RMG-stored E0. MRH is changing the value - -of E0 in RMG from 1.87 kcal/mol to 51.87 kcal/mol. *** -MRH 31-Aug-2009 -""", -) - -entry( - index = 180, - label = "C/H3/Cs;Ct_rad", - kinetics = ArrheniusEP( - A = (6.02e+11, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H6 + C2H --> C2H5 + C2H2 C.D.W divided original rate expression by 6, to get rate expression per H atom. - -pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,11. - -Verified by Karma James - -pg. 1221: Discussion on evaluated data - -Recommended data is based on expression given by Brown and Laufer (1981). - -Brown and Laufer calculated pre-exponential factor by BEBO method and -combined calculation with experimental measurement of k at room temperature. -MRH 28-Aug-2009 -""", -) - -entry( - index = 181, - label = "C/H3/Cs;Cb_rad", - kinetics = ArrheniusEP( - A = (3.48e+10, 'cm^3/(mol*s)', '*|/', 2.35), - n = 0, - alpha = 0, - E0 = (4.44, 'kcal/mol', '+|-', 0.18), - Tmin = (565, 'K'), - Tmax = (1000, 'K'), - ), - rank = 4, - shortDesc = u"""Park et al. [126]""", - longDesc = -u""" -[126] Park, J.; Gheyas, S.; Lin, M.C. Int. J. Chem. Kinet. 2001, 33, 64. -Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis. - -Phenyl radicals are produced from 193 nm photolysis of C6H5COCH3. The cavity ringdown spectroscopy and/or mass spectroscopy - -have been used to monitor reactant and/or products. C2H6 + phenyl --> C2H5 + benzene. - -C.D.W divided original rate expression by 6 ( from A= 2.09E+11), to get rate expression per H atom. Original delta A = 2.0E+10. -""", -) - -entry( - index = 182, - label = "C/H3/Cs;CO_pri_rad", - kinetics = ArrheniusEP( - A = (7820, 'cm^3/(mol*s)', '*|/', 5), - n = 2.72, - alpha = 0, - E0 = (18.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H6 + HCO --> C2H5 + CH2O C.D.W divided original rate expression by 6(from A = 4.69E+04), to get rate expression per H atom. - -pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,11. - -Verified by Karma James - -pg. 1150: Discussion on evaluated data - -Recommended data computed from reverse rate and equilibrium constant - -MRH 28-Aug-2009 -""", -) - -entry( - index = 183, - label = "C/H3/Cs;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (3020, 'cm^3/(mol*s)', '*|/', 5), - n = 2.75, - alpha = 0, - E0 = (17.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H6 + CH3CO --> C2H5 + CH3CHO C.D.W divided original rate expression by 6(from A = 1.81E+04), to get rate expression per H atom. - -pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,11. - -Verified by Karma James - -pg. 1231: Discussion on evaluated data - -Recommended data computed using rate of C2H5+CH2O divided by 2 (since only one O=C-H - -hydrogen is present in CH3CHO) and equilibrium constant -MRH 28-Aug-2009 -""", -) - -entry( - index = 184, - label = "C/H3/Cs;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)', '*|/', 1.41), - n = 2, - alpha = 0, - E0 = (0.86, 'kcal/mol'), - Tmin = (250, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -C2H6 + OH --> C2H5 + H2O C.D.W divided original rate expression by 6, to get rate expression per H atom. - -pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.589-590: Discussion on evaluated data - -OH+C2H6 --> H2O+C2H5: "The preferred value of k is almost indistinguishable from the - -value obtained by Cohen from transition state calculations carried out for -temperatures between 300 and 2000K." -MRH 31-Aug-2009 -""", -) - -entry( - index = 185, - label = "C/H3/CO;O_pri_rad", - kinetics = ArrheniusEP( - A = (517000, 'cm^3/(mol*s)'), - n = 2.2, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (295, 'K'), - Tmax = (600, 'K'), - ), - rank = 5, - shortDesc = u"""Taylor et al. [127] Transition state theory.""", - longDesc = -u""" -[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. -CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?) - -C.D.W divided original rate expression by 3(from A = 1.55E+06), to get rate expression per H atom. -""", -) - -entry( - index = 186, - label = "C/H3/O;C_methyl", - kinetics = ArrheniusEP( - A = (0.000205, 'cm^3/(mol*s)'), - n = 4.9, - alpha = 0, - E0 = (6.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", - longDesc = -u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -CH3OH + CH3 --> CH2OH + CH4 The calculated rate constants are in good agreement with experiment. (Rxn. R4 in paper) - -C.D.W divided original rate expression by 3 ( from A= 8.43E+08), to get rate expression per H atom. - -Verified by Greg Magoon -""", -) - -entry( - index = 187, - label = "C/H3/O;O_pri_rad", - kinetics = ArrheniusEP( - A = (8140, 'cm^3/(mol*s)'), - n = 2.8, - alpha = 0, - E0 = (-0.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", - longDesc = -u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -CH3OH + OH --> CH2OH + H2O The calculated rate constants are in good agreement with experiment. (Rxn. R6 in paper) - -C.D.W divided original rate expression by 3 ( from A= 2.11E+11), to get rate expression per H atom. - -Verified by Greg Magoon -**Note that R2 from this paper appears to be missing from the RMG library, so I have added it as 1001** -""", -) - -entry( - index = 188, - label = "C/H2/NonDeC;O2b", - kinetics = ArrheniusEP( - A = (1.985e+13, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - alpha = 0, - E0 = (47.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + O2 --> iso-C3H7 + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,3. - -//NOTE: For A value, Database value = 1.985E+13 and Reference value = 1.65E+13 - -Verified by Karma James - -NOTE: MRH computed Reference A value of 1.99E+13 (11Aug2009) - -pg. 899: Discussion on evaluated data - -Entry 40,3 (b): No data available at the time. The author "estimates" the rate - -coefficient expressions (no indication of how). -MRH 30-Aug-2009 -""", -) - -entry( - index = 189, - label = "C/H2/NonDeC;CH2_triplet", - kinetics = ArrheniusEP( - A = (0.755, 'cm^3/(mol*s)', '*|/', 10), - n = 3.46, - alpha = 0, - E0 = (7.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + CH2 --> iso-C3H7 + CH3 C.D.W divided original rate expression by 2(from A = 1.51), to get rate expression per H atom. - -pg 892, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,26. -Verified by Karma James - -pg. 910: Discussion on evaluated data - -Entry 40,26 (b): No data available at the time. Author estimates the rate coefficient - -expression as that of CH3+C3H8=i-C3H7+CH4. -MRH 30-Aug-2009 -""", -) - -entry( - index = 190, - label = "C/H2/NonDeC;O_atom_triplet", - kinetics = ArrheniusEP( - A = (23900, 'cm^3/(mol*s)', '*|/', 2), - n = 2.71, - alpha = 0, - E0 = (2.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + O --> iso-C3H7 + OH C.D.W divided original rate expression by 2(from A = 4.77E+04), to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,5. - -Verified by Karma James - -pg. 901: Discussion on evaluated data - -Entry 40,5 (b): The author notes "considerable scatter" among the existing data. The - -author computed Arrhenius A and n parameters using a BEBO calculation and performed -a "fit" on the data reported by Herron and Huie to obtain the Arrhenius E. This -rate coefficient expression is stated to fit 3 (of the 5) raw data reported. -MRH 30-Aug-2009 -""", -) - -entry( - index = 191, - label = "C/H2/NonDeC;C_rad/H2/O", - kinetics = ArrheniusEP( - A = (30.2, 'cm^3/(mol*s)', '*|/', 5), - n = 2.95, - alpha = 0, - E0 = (11.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + CH2OH --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2(from A = 6.03E+01), to get rate expression per H atom. - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -pg. 910: Discussion on evaluated data - -Entry 40,39 (b) - -No experimental data, at the time - -Recommended value for C3H8+CH2OH-->n-C3H7+CH3OH comes from rate for C2H6+CH2OH-->C2H5+CH3OH - -No discussion on where rate for C3H8+CH2OH-->i-C3H7+CH3OH comes from: - -A is ~ factor of 3 smaller (6 hydrogens vs 2 ... seems reasonable to MRH) -E is 1 kcal/mol smaller (more stable to form secondary radical than primary) -Verified by MRH on 10Aug2009 - -MRH 30-Aug-2009 -""", -) - -entry( - index = 192, - label = "C/H2/NonDeC;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (510, 'cm^3/(mol*s)', '*|/', 10), - n = 3.1, - alpha = 0, - E0 = (8.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + C2H3 --> iso-C3H7 + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,19. - -Verified by Karma James - -pg. 906: Discussion on evaluated data - -Entry 40,19 (b): No data available at the time. The author recommends the rate coefficient - -expression of C2H3+C2H6=C2H5+C2H4 for the rxn C2H3+C3H8=n-C3H7+C2H4. The author -assumes the ratio of secondary-to-primary H-atom abstraction for the rxn CH3+C3H8 -to obtain the recommended rate coefficient expression. -MRH 30-Aug-2009 -""", -) - -entry( - index = 193, - label = "C/H2/NonDeC;Ct_rad", - kinetics = ArrheniusEP( - A = (6.05e+11, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + C2H --> iso-C3H7 + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,21. - -Verified by Karma James - -pg. 906-907: Discussion on evaluated data - -Entry 40,21 (b): No data available at the time. The author recommends the rate coefficient - -of C2H6+C2H=C2H2+C2H5 for the rxn C3H8+C2H=C2H2+n-C3H7. Due to the high exothermicity -of the rxn, the author assumes the H-atom abstraction rxn is limited to the number -of H-atoms available, thus recommedning a rate coefficient equal to one-third that -recommended for C3H8+C2H=C2H2+n-C3H7. -MRH 30-Aug-2009 -""", -) - -entry( - index = 194, - label = "C/H2/NonDeC;CO_pri_rad", - kinetics = ArrheniusEP( - A = (5.4e+06, 'cm^3/(mol*s)', '*|/', 3), - n = 1.9, - alpha = 0, - E0 = (17.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + HCO --> iso-C3H7 + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,15. - -Verified by Karma James - -pg. 904: Discussion on evaluated data - -Entry 40,15 (b): No data available at the time. The author recommends a rate coefficient - -expression based on the reverse rxn (note: the author uses the rate of the rxn -n-C3H7+CH2O=HCO+C3H8 instead of i-C3H7+CH2O=HCO+C3H8) and equilibrium constant. -MRH 30-Aug-2009 -""", -) - -entry( - index = 195, - label = "C/H2/NonDeC;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (2.65e+06, 'cm^3/(mol*s)', '*|/', 3), - n = 2, - alpha = 0, - E0 = (16.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + CH3CO --> iso-C3H7 + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,22. - -Verified by Karma James - -pg. 907: Discussion on evaluated data - -Entry 40,22 (b): No data available at the time. The author recommends a rate coefficient - -expression based on the equilibrium constant and the reverse rate (note: the author -estimates this reverse rate using the suggestions of Kerr, J.A. and Trotman-Dickenson, A.F.). -MRH 30-Aug-2009 -""", -) - -entry( - index = 196, - label = "C/H2/NonDeC;O_pri_rad", - kinetics = ArrheniusEP( - A = (3.95e+06, 'cm^3/(mol*s)'), - n = 1.9, - alpha = 0, - E0 = (0.16, 'kcal/mol'), - Tmin = (295, 'K'), - Tmax = (1220, 'K'), - ), - rank = 5, - shortDesc = u"""Cohen et al. [101] Transition state theory.""", - longDesc = -u""" -[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. -C3H8 + OH --> iso-C3H7 + H20 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -Not yet checked -""", -) - -entry( - index = 197, - label = "C/H2/NonDeC;O_rad/NonDeC", - kinetics = ArrheniusEP( - A = (7.25e+10, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (4.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C3H8 + CH3O --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,24. - -Verified by Karma James - -pg. 908: Discussion on evaluated data - -Entry 40,24 (b): The author assumes the Arrhenius A parameter should follow: - -A(C3H8+CH3O=CH3OH+n-C3H7) / A(C3H8+CH3O=CH3OH+i-C3H7) = 3 -The author also demands that the recommended data fit both sets of experiments -reported. These assumptions (plus one unwritten one, as we still have 3 -unknown parameters [A1, E1, E2 ... A2=f(A1)]) produce the reported rate -coefficient expression. -MRH 30-Aug-2009 -""", -) - -entry( - index = 198, - label = "C/H/Cs3;O2b", - kinetics = ArrheniusEP( - A = (3.97e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (43.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + O2 --> tert-C4H9 + HO2 - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,3. - -Verified by Karma James - -pg.14: Discussion on evaluated data - -Entry 43,3(b): No direct measurements at the time. A review article reported a rate - -coefficient expression for iC4H10+O2-->tC4H9+HO2. An experiment performed by -Baldwin, Drewery, and Walker reported a rate coefficient expression for O2 abstracting -a tertiary H-atom from 2,3-dimethylbutane. The experiment's value matched well -with the review's value, so Tsang recommended the review's value. -MRH 31-Aug-2009 -""", -) - -entry( - index = 199, - label = "C/H/Cs3;O_atom_triplet", - kinetics = ArrheniusEP( - A = (157000, 'cm^3/(mol*s)', '*|/', 2), - n = 2.5, - alpha = 0, - E0 = (1.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + O --> tert-C4H9 + OH - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,5. - -Verified by Karma James - -pg.15: Discussion on evaluated data - -Entry 43,5(b): Michael et al. reported the rate coefficient expression for iC4H10+O=OH+C4H9 isomer. - -Tsang subtracted from this expression the contributions from iC4H10+O=OH+iC4H9 (What -rate expression was used? The one recommended here?) to obtain an expression for -iC4H10+O=OH+tC4H9. Tsang then adjusted the rate expression such that the A-factor's -temperature dependence was 2.5 (was this 2.5 based on the review by Cohen and Westberg?). -MRH 31-Aug-2009 -""", -) - -entry( - index = 200, - label = "C/H/Cs3;CH2_triplet", - kinetics = ArrheniusEP( - A = (1.09e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (4.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + CH2 --> tert-C4H9 + CH3 - -pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,25. - -Verified by Karma James - -pg.23-24: Discussion on evaluated data - -Entry 43,25(b): Tsang recommends the rate coefficient expression reported by Bohland et al. - -Tsang notes that the rate for CH2_triplet abstracting a H-atom is faster than -the recommended value for CH3 abstracting a H-atom. -MRH 31-Aug-2009 -""", -) - -entry( - index = 201, - label = "C/H/Cs3;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.904, 'cm^3/(mol*s)', '*|/', 5), - n = 3.46, - alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + C2H3 --> tert-C4H9 + C2H4 - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,19. - -Verified by Karma James - -pg.20: Discussion on evaluated data - -Entry 43,19(b): No data available at the time. Author recommends rate coefficient expression - -based on the rxn CH3+iC4H10=CH4+tC4H9: same Arrhenius A and n parameters, Ea decreased -by 8.5 kJ/mol. -MRH 31-Aug-2009 -""", -) - -entry( - index = 202, - label = "C/H/Cs3;Ct_rad", - kinetics = ArrheniusEP( - A = (6.62e+11, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + C2H --> tert-C4H9 + C2H2 - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,21. - -Verified by Karma James - -pg.21: Discussion on evaluated data - -Entry 43,21(b): No data available at the time. For the rxn iC4H10+C2H=C2H2+iC4H9, author - -recommends 1.5x the rate of the rxn C2H6+C2H=C2H2+C2H5 (9 vs. 6 primary H-atoms). -The author then recommends a rate coefficient for iC4H10+C2H=C2H2+tC4H9 that appears -to be 1/9 the rate of iC4H10+C2H=C2H2+iC4H9 (9 vs. 1 H-atom). -MRH 31-Aug-2009 -""", -) - -entry( - index = 203, - label = "C/H/Cs3;CO_pri_rad", - kinetics = ArrheniusEP( - A = (34300, 'cm^3/(mol*s)', '*|/', 5), - n = 2.5, - alpha = 0, - E0 = (13.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + HCO --> tert-C4H9 + CH2O - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,15. - -Verified by Karma James - -pg.18: Discussion on evaluated data - -Entry 43,15(b): No data available at the time. For the rxn iC4H10+HCO=CH2O+iC4H9, author - -recommends 1.5x the rate of the rxn C3H8+HCO+CH2O+nC3H7 (9 vs. 6 primary H-atoms). -The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the -rate coefficient of iC4H10+HCO=CH2O+iC4H9, with the A factor divided by 9 (9 vs. 1 -H-atoms) and the Ea decreased by 20 kJ/mol. -MRH 31-Aug-2009 -""", -) - -entry( - index = 204, - label = "C/H/Cs3;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (34300, 'cm^3/(mol*s)', '*|/', 10), - n = 2.5, - alpha = 0, - E0 = (13.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + CH3CO --> tert-C4H9 + CH3CHO - -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,22. - -Verified by Karma James - -pg.21: Discussion on evaluated data - -Entry 43,22(b): No data available at the time. Author recommends rate coefficient expression - -based on the rxn iC4H10+HCO=CH2O+tC4H9. -MRH 31-Aug-2009 -""", -) - -entry( - index = 205, - label = "C/H/Cs3;O_pri_rad", - kinetics = ArrheniusEP( - A = (2.57e+06, 'cm^3/(mol*s)'), - n = 1.9, - alpha = 0, - E0 = (-1.45, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (1150, 'K'), - ), - rank = 5, - shortDesc = u"""Cohen et al. [101] Transition state theory.""", - longDesc = -u""" -[101] Cohen, N. Int. J. Chem. Kinet. 1991, 23, 397. -Iso-C4H10 + OH --> tert-C4H9 + H2O - -Not yet checked -""", -) - -entry( - index = 206, - label = "C/H/Cs3;O_rad/NonDeC", - kinetics = ArrheniusEP( - A = (2.29e+10, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - alpha = 0, - E0 = (2.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C4H10 + CH3O --> tert-C4H9 + CH3OH - -pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 43,24. - -Verified by Karma James - -pg.22: Discussion on evaluated data - -Entry 43,24(b): A study by Berces and Trotman-Dickenson reported a rate coefficient - -for the rxn iC4H10+CH3O=CH3OH+C4H9 isomer. Tsang used the rate coefficient for -the rxn CH3O+C(CH3)4=CH3OH+H2C*-C(CH3)3 determined by Shaw and Trotman-Dickenson -as a characteristic for CH3O+primary H-atom abstraction to recommend a rate coefficient -for iC4H10+CH3O=CH3OH+iC4H9. This rate expression was subtracted from the rate -coefficient reported by Berces and Trotman-Dickenson to yield the rate coefficient -for iC4H10+CH3O=CH3OH+tC4H9. Lastly, the pre-exponential factor was cut in half, -due to Tsang's correcting an arithmetic error by Kerr and Parsonage (perhaps this -work was referenced in the Berces and Trotman-Dickenson study?) -MRH 31-Aug-2009 -""", -) - -entry( - index = 207, - label = "Cd_pri;O2b", - kinetics = ArrheniusEP( - A = (1.792e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (60.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Hua, Ruscic, and Wang 2005, transition state theory.""", - longDesc = -u""" -FORMER RATES -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H4 + O2 --> C2H3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1097, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,3. - -Verified by Karma James - -pg. 1184: Discussion on evaluated data - -Recommended data follows Walker's estimates for O2+alkane - -Note: The authors note that a lower lying channel, involving addition and -rearrangement prior to decomposition, may exist. -MRH 28-Aug-2009 - - -CURRENT RATES -Hua, H.; B. Ruscic; B. Wang. Chemical Physics 2005, 311, 335-341. -C2H4 + O2 --> C2H3 + HO2. - -Divided rate expression by 4 to get the rate expression per H atom. See page 338. -Overall, this agrees with the earlier rate that we used. -JDM 15-Jun-2010. -""", -) - -entry( - index = 209, - label = "Cd_pri;O_atom_triplet", - kinetics = ArrheniusEP( - A = (3.78e+06, 'cm^3/(mol*s)'), - n = 1.91, - alpha = 0, - E0 = (3.74, 'kcal/mol'), - Tmin = (290, 'K'), - Tmax = (1510, 'K'), - ), - rank = 5, - shortDesc = u"""Mahmud et al. [128] Transition state theory""", - longDesc = -u""" -[128] Mahmud, K.; Marshall, P.; Fontijn, A. J Phys. Chem. 1987, 91, `568. -C2H4 + O --> C2H3 + OH C.D.W divided original rate expression by 4(from A= 1.51E+07), to get rate expression per H atom. -""", -) - -entry( - index = 210, - label = "Cd_pri;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (158, 'cm^3/(mol*s)', '*|/', 10), - n = 3.13, - alpha = 0, - E0 = (18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H4 + C2H5 --> C2H3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,17. - -Verified by Karma James - -pgs. 1191-1192: Discussion on evaluated data - -Recommended data based on study performed by Halstead and Quinn - -Tsang fit the data against BEBO calculations (to attain the Arrhenius A, n) -and manually adjusted the E. -MRH 28-Aug-2009 -""", -) - -entry( - index = 211, - label = "Cd_pri;O_pri_rad", - kinetics = ArrheniusEP( - A = (5.13e+12, 'cm^3/(mol*s)', '*|/', 3.16), - n = 0, - alpha = 0, - E0 = (5.94, 'kcal/mol'), - Tmin = (650, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -C2H4 + OH --> C2H3 + H2O C.D.W divided original rate expression by 4(from A= 2.05E+13), to get rate expression per H atom. - -pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.586-587: Discussion on evaluated data - -OH+C2H4 --> H2O+C2H3: Recommended rate taken from expression reported by Tully (1988). - -MRH 31-Aug-2009 -""", -) - -entry( - index = 212, - label = "Cd/H/NonDeC;O_atom_triplet", - kinetics = ArrheniusEP( - A = (6.02e+10, 'cm^3/(mol*s)', '*|/', 3), - n = 0.7, - alpha = 0, - E0 = (7.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] literature review.""", - longDesc = -u""" -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + O --> CH3C=CH2 + OH - -pg 233-234: Discussion on evaluated data - -Verified by MRH on 6Aug2009 - -Entry 46,5(f): No measurements on H-atom abstraction rxns. Recommended rate coefficient - -is computed as follows: - -The rate of O + C3H6 --> OH + H2C=CH-*CH2 is computed using the expression: -[k(O+C2H6-->C2H5+HO)/k(OH+C2H6-->C2H5+H2O)] * k(OH+C3H6-->H2C=CH-*CH2+H2O). -The author uses this expression because he notes that OH and O H-atom abstraction -rxns generally follow the same trend. The O+C2H6, OH+C2H6, and OH+C3H6 -are from other Tsang review articles. -The rate of O+C3H6 --> OH+CH3C=CH2 is computed by adjusting the O+C3H6 --> OH+H2C=CH-*CH2 -rate coefficient: increasing the Ea/R by 880 Kelvin and multiplying the A -by ~0.345; these values come from the relative difference between the rxns -OH+C3H6 --> H2O+H2C=CH-*CH2 and OH+C3H6 --> H2O+CH3C=CH2 -MRH 31-Aug-2009 -""", -) - -entry( - index = 213, - label = "Cd/H/NonDeC;H_rad", - kinetics = ArrheniusEP( - A = (409000, 'cm^3/(mol*s)', '*|/', 4), - n = 2.5, - alpha = 0, - E0 = (9.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] literature review.""", - longDesc = -u""" -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + H --> CH3C=CH2 + H2 - -pg 231: Discussion on evaluated data - -Previous modified Arrhenius parameters were for RELATIVE rate (kc/ka) - -Multipled kc/ka by ka to get kc (only one H to abstract, so no division necessary) - -Certified by MRH on 6Aug2009 - -Entry 46,4(c): No data available for H-atom abstraction rxns. The recommended rate - -coefficient is based on the author's assumption that methyl substitution has the -same influence in olefins as in alkanes. -MRH 31-Aug-2009 -""", -) - -entry( - index = 214, - label = "Cd/H/NonDeC;C_methyl", - kinetics = ArrheniusEP( - A = (0.842, 'cm^3/(mol*s)', '*|/', 6), - n = 3.5, - alpha = 0, - E0 = (11.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] literature review.""", - longDesc = -u""" -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + CH3 --> CH3C=CH2 + CH4 - -pg 237-239 - -Previous modified Arrhenius parameters were for RELATIVE rate (ke/kc) - -Multiplied ke/kc by kc to get ke (only one H to abstract, so no division necessary) - -Certified by MRH on 6Aug2009 - -Entry 46,16(e): Recommended rate coefficient is based on the author's assumption - -that methyl substitution has the same influence in olefins as in alkanes. -MRH 31-Aug-2009 -""", -) - -entry( - index = 215, - label = "Cd/H/NonDeC;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.842, 'cm^3/(mol*s)', '*|/', 6), - n = 3.5, - alpha = 0, - E0 = (9.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] literature review.""", - longDesc = -u""" -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + C2H3 --> CH3C=CH2 + C2H4 - -pg 240-241 - -Previous modified Arrhenius parameters were for RELATIVE rate (kc/ka) - -Multiplied kc/ka by ka to get kc (only one H to abstract, so no division necessary) - -Certified by MRH on 6Aug2009 - -Entry 46,19(c): No data available at the time. The recommended rate coefficient - -is based on the rate expressions for CH3 abstracting a H-atom from C3H6; all of -the Ea's have been decreased by 4kJ/mol. -MRH 31-Aug-2009 -""", -) - -entry( - index = 216, - label = "Cd/H/NonDeC;Ct_rad", - kinetics = ArrheniusEP( - A = (1.21e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] literature review.""", - longDesc = -u""" -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2 - -pg 241 - -Verified by MRH on 6Aug2009 - -Entry 46,21(e): No data available at the time. Recommended rate expression is "somewhat - -smaller" than the rate of rxn C3H6+C2H --> C2H2+H2C=CH-*CH2. The rate of this rxn -is assumed to be the rate of the rxn C2H+C2H6 --> C2H2+C2H5. -MRH 31-Aug-2009 -""", -) - -entry( - index = 217, - label = "Cd/H/NonDeC;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.11e+06, 'cm^3/(mol*s)', '*|/', 2), - n = 2, - alpha = 0, - E0 = (1.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] literature review.""", - longDesc = -u""" -[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + OH --> CH3C=CH2 + H2O - -pg 235-236 - -Valid T range in reference suggested 700-2500K - -Uncertainty stated in reference was *2.0 - -Verified by MRH on 6Aug2009 - -Entry 46,6(d): No direct measurements of H-atom abstraction rxns. The recommended - -H-atom abstraction rxns are based on "the results of Tully (1988) for the rxn -of OH + C2H4 and the rate constant ratio of OH + primary Hydrogens in ethane by -Tully et al. (1986) to OH + secondary Hydrogens by Droege and Tully (1986)". The -author has also introduced a T^2 dependence in the A-factor. -MRH 31-Aug-2009 -""", -) - -entry( - index = 218, - label = "Ct_H;O2b", - kinetics = ArrheniusEP( - A = (6.05e+12, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - alpha = 0, - E0 = (74.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H2 + O2 --> C2H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,3. - -Verified by Karma James - -pg. 1209: Discussion on evaluated data - -Recommended data based on report by Walker - -NOTE: Authors note that a lower-lying channel of O2 addition, rearrangement, -and decomposition may exist. -MRH 28-Aug-2009 -""", -) - -entry( - index = 220, - label = "Ct_H;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (1.36e+11, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (23.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H2 + C2H5 --> C2H + C2H6 C.D.W divided original rate expression by 2 (from A= 2.71E+11), to get rate expression per H atom. - -pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,17. - -Verified by Karma James - -pg. 1215: Discussion on evaluated data - -Recommended data based on reverse rate and equilibrium constant - -MRH 28-Aug-2009 -""", -) - -entry( - index = 221, - label = "Ct_H;O_pri_rad", - kinetics = ArrheniusEP( - A = (7250, 'cm^3/(mol*s)', '*|/', 10), - n = 2.68, - alpha = 0, - E0 = (12.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H2 + OH --> C2H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,6. - -Verified by Karma James - -pg. 1213: Discussion on evaluated data - -Recommended data is derived from BEBO method calculation - -MRH 28-Aug-2009 -""", -) - -entry( - index = 222, - label = "Cb_H;O2b", - kinetics = ArrheniusEP( - A = (1.052e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (60.01, 'kcal/mol'), - Tmin = (1200, 'K'), - Tmax = (1700, 'K'), - ), - rank = 9, - shortDesc = u"""Asaba et al. [129]. Data are estimated.""", - longDesc = -u""" -[129] Asaba, T.; Fujii, N.; Proc. Int. Symp. Shock Tubes Waves 1971, 8, 1. -Benzene + O2 --> phenyl + HO2 C.D.W divided original rate expression by 6(from A = 6.31E+13), to get rate expression per H atom. -""", -) - -entry( - index = 223, - label = "Cb_H;H_rad", - kinetics = ArrheniusEP( - A = (1e+08, 'cm^3/(mol*s)'), - n = 1.8, - alpha = 0, - E0 = (16.35, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (800, 'K'), - ), - rank = 9, - shortDesc = u"""Mebel et al. [122] RRK(M) extrapolation.""", - longDesc = -u""" -[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. -Rate constant is high pressure limit. Benzene + H --> phenyl + H2 - -C.D.W divided original rate expression by 6(from A = 6.02E+08), to get rate expression per H atom. -""", -) - -entry( - index = 224, - label = "Cb_H;H_rad", - kinetics = ArrheniusEP( - A = (5.02e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (8.11, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (1000, 'K'), - ), - rank = 10, - shortDesc = u"""Nicovich et al. [130]""", - longDesc = -u""" -[130] Nicovich, J.M.; Ravishankara, A.R. J. Phys. Chem. 1984, 88, 2534. -Pressure 0.01-0.26 atm Excitation: flash photolysis, analysis: resonance fluorescence. Benzene + H --> phenyl + H2 - -C.D.W divided original rate expression by 6(from A = 3.01E+12), to get rate expression per H atom. -""", -) - -entry( - index = 225, - label = "Cb_H;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (1.05e+11, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (14.86, 'kcal/mol', '+|-', 1.19), - Tmin = (650, 'K'), - Tmax = (770, 'K'), - ), - rank = 10, - shortDesc = u"""Zhang et al. [131]""", - longDesc = -u""" -[131] Zhang, H.X.; Ahonkhai, S.I. Back, H.M. Can. J. Chem. 1989, 67, 1541. -Pressure 0.30-0.50 atm Excitation: thermal, analysis: GC. Benzene + C2H5 --> phenyl + C2H6 - -C.D.W divided original rate expression by 6(from A = 6.31E+11), to get rate expression per H atom. -""", -) - -entry( - index = 226, - label = "Cb_H;O_pri_rad", - kinetics = ArrheniusEP( - A = (2.72e+07, 'cm^3/(mol*s)', '*|/', 2), - n = 1.42, - alpha = 0, - E0 = (1.45, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -Benzene + OH --> phenyl + H2O C.D.W divided original rate expression by 6(from A = 1.63E+08), to get rate expression per H atom. - -pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.595-597: Discussion on evaluated data - -OH+C6H6 --> H2O+C6H5: Authors note that this rxn should be dominant at temperatures - -above 500K. No other comment on where the recommended rate expression comes from -(although MRH believes it is a best-fit to the available data, based on graph). -MRH 31-Aug-2009 -""", -) - -entry( - index = 227, - label = "CO_pri;O2b", - kinetics = ArrheniusEP( - A = (2.34e+07, 'cm^3/(mol*s)'), - n = 2.05, - alpha = 0, - E0 = (37.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2200, 'K'), - ), - rank = 5, - shortDesc = u"""Michael et al. [132] Transition state theory.""", - longDesc = -u""" -[132] Michael, J.V.; Kumaran, S.S.; Su, M.-C. J. Phys. Chem. A. 1999, 103, 5942. -CH2O + O2 --> HCO + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. -""", -) - -entry( - index = 228, - label = "CO_pri;O_atom_triplet", - kinetics = ArrheniusEP( - A = (2.08e+11, 'cm^3/(mol*s)', '*|/', 2), - n = 0.57, - alpha = 0, - E0 = (2.76, 'kcal/mol'), - Tmin = (250, 'K'), - Tmax = (2200, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH2O + O --> HCO + OH C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 416 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O Atom Reactions. - -Verified by Karma James - -pg.449-450: Discussion on evaluated data - -O+CH2O --> OH+HCO: "The preferred values are based on the low temperature data which are - -all in good agreement, and on the higher temperature value of Bowman." -MRH 31-Aug-2009 -""", -) - -entry( - index = 229, - label = "CO_pri;CH2_triplet", - kinetics = ArrheniusEP( - A = (3.02e+09, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -Rate constant is an upper limit. CH2O + CH2 --> HCO + CH3 - -C.D.W divided original rate expression by 2 (from A= 6.03E+09), to get rate expression per H atom. - -pg 1106, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 26,12. - -Verified by Karma James - -pg. 1267: Discussion on evaluated data - -Recommended data based on triplet methylene's general lack of reactivity in H-atom abstractions - -NOTE: Rate coefficient is an upper limit -MRH 28-Aug-2009 -""", -) - -entry( - index = 230, - label = "CO_pri;C_methyl", - kinetics = ArrheniusEP( - A = (3.89e-08, 'cm^3/(mol*s)', '*|/', 1.58), - n = 6.1, - alpha = 0, - E0 = (1.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [94] literature review.""", - longDesc = -u""" -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -CH2O + CH3 --> HCO + CH4 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 862 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 1. Bimolecular reactions - CH3 Radical Reactions. - -Verified by Karma James - -pg.989-990: Discussion on evaluated data - -CH3+HCHO --> CH4+HCO: The recommended value is a "best fit to the data of Choudhury et al., - -the reworked data from Anastasi, together with those at lower temperatures from -Refs. 4, 5, and 7." -MRH 31-Aug-2009 -""", -) - -entry( - index = 231, - label = "CO_pri;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (2750, 'cm^3/(mol*s)', '*|/', 5), - n = 2.81, - alpha = 0, - E0 = (5.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH2O + C2H5 --> HCO + C2H6 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,12. - -Verified by Karma James - -pg. 1178: Discussion on evaluated data - -Recommended data is the rate of CH2O+CH3-->HCO+CH4. - -Authors note that rate coefficients for alkyl radicals w/aldehydic H-atoms are -similar (as noted by Kerr, J.A. and Trotman-Dickenson, A.F. -MRH 28-Aug-2009 -""", -) - -entry( - index = 232, - label = "CO_pri;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (5.4e+10, 'cm^3/(mol*s)', '*|/', 2.5), - n = 0, - alpha = 0, - E0 = (6.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -CH2O + iso-C3H7 --> HCO + C3H8 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,12. - -Verified by Karma James - -pg. 936: Discussion on evaluated data - -Entry 42,12: No data available at the time. The author recommends a rate coefficient - -expression that is twice that of the rxn i-C3H7+(CH3)2CHCHO, taken from a study -by Kerr, J.A. and Trotman-Dickenson, A.F. (1959). The author states that a correction -was made to the 1959 report, taking the recommended rate of i-C3H7 recombination -(reported by Tsang) into consideration. -MRH 30-Aug-2009 -""", -) - -entry( - index = 233, - label = "CO_pri;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (1.63e+09, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (3.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -CH2O + tert-C4H9 --> HCO + iso-C4H10 C.D.W divided original rate expression by 2 (from A= 3.25E+09), to get rate expression per H atom. - -pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 44,12. - -Verified by Karma James - -pg.35: Discussion on evaluated data - -Entry 44,12: No data available at the time. The author recommends 2x the rate coefficient - -of the rxn tC4H9+tC4H9-CHO=iC4H10+tC4H9-CO (2 vs. 1 aldehydic H-atoms); this value -was reported by Birrell and Trotman-Dickenson. The author also notes that he has -taken into account tC4H9 combination (perhaps meaning he used a geometric mean rule -to derive the final form of the expression?) -MRH 31-Aug-2009 -""", -) - -entry( - index = 234, - label = "CO_pri;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (2710, 'cm^3/(mol*s)', '*|/', 5), - n = 2.81, - alpha = 0, - E0 = (5.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH2O + C2H3 --> HCO + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,12. - -Verified by Karma James - -pg. 1197: Discussion on evaluated data - -Recommended data is the rate of CH2O+CH3-->HCO+CH4. - -Authors note that rate coefficients for alkyl radicals w/aldehydic H-atoms are -similar (as noted by Kerr, J.A. and Trotman-Dickenson, A.F. -MRH 28-Aug-2009 -""", -) - -entry( - index = 235, - label = "CO_pri;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (9.05e+10, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - alpha = 0, - E0 = (12.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH2O + CH3CO --> HCO + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,12. - -Verified by Karma James - -pg. 1231: Discussion on evaluated data - -Recommended data based on "analogous systems" - -MRH 28-Aug-2009 -""", -) - -entry( - index = 236, - label = "CO_pri;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.72e+09, 'cm^3/(mol*s)', '*|/', 5), - n = 1.18, - alpha = 0, - E0 = (-0.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (3000, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH2O + OH --> HCO + H2O C.D.W divided original rate expression by 2 (from A= 3.43E+09), to get rate expression per H atom. - -pg 419 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.575-576: Discussion on evaluated data - -OH+CH2O --> H2O+HCO: The recommended rate coefficient is the value reported by Tsang - -and Hampson. -MRH 31-Aug-2009 -""", -) - -entry( - index = 237, - label = "CO_pri;O_rad/NonDeC", - kinetics = ArrheniusEP( - A = (5.1e+10, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (2.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH2O + CH3O --> HCO + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1104, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,12. - -Verified by Karma James - -pg. 1245: Discussion on evaluated data - -Recommended data based on review by Gray, based on experiments performed by Hoare and Wellington. - -Authors note that experimental conditions were such that rxn of interest was -in competition with the disproportionation of two CH3O radicals (CH3O+CH3O-->CH3OH+CH2O) -MRH 28-Aug-2009 -""", -) - -entry( - index = 238, - label = "CO_pri;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (20600, 'cm^3/(mol*s)'), - n = 2.5, - alpha = 0, - E0 = (10.21, 'kcal/mol'), - Tmin = (641, 'K'), - Tmax = (1600, 'K'), - ), - rank = 9, - shortDesc = u"""Eiteneer et al. [133] literature review.""", - longDesc = -u""" -[133] Eiteneer, B.; Yu, C.-L.; Goldenberg, M.; Frenklach, M. J. Phys. Chem. A. 1998, 102, 5196. -CH2O + HO2 --> HCO + H2O2 C.D.W divided original rate expression by 2 (from A= 4.11E+04), to get rate expression per H atom. -""", -) - -entry( - index = 239, - label = "CO/H/NonDe;O2b", - kinetics = ArrheniusEP( - A = (3.01e+13, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - alpha = 0, - E0 = (39.15, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (1100, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH3CHO + O2 --> CH3CO + HO2 - -pg 417 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O2 Reactions. - -Verified by Karma James - -pg.485: Discussion on evaluated data - -O2+CH3CHO --> HO2+CH3CO: "For this evaluation we prefer the approach of Walker and - -the recommended value is based on the best current deltaH298 value (=163.8 kJ/mol -using deltaHf(CH3CO)=11.0 kJ/mol and deltaHf(HO2)=14.6 kJ/mol) and A=5.0x10^-11 -cm3/molecule/s." -MRH 31-Aug-2009 -""", -) - -entry( - index = 240, - label = "CO/H/NonDe;O_atom_triplet", - kinetics = ArrheniusEP( - A = (5e+12, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (1.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""Warnatz [134] literature review""", - longDesc = -u""" -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3CHO + O --> CH3CO + OH -""", -) - -entry( - index = 241, - label = "CO/H/NonDe;H_rad", - kinetics = ArrheniusEP( - A = (4e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (4.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""Warnatz [134] literature review""", - longDesc = -u""" -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3CHO + H --> CH3CO + H2 -""", -) - -entry( - index = 242, - label = "CO/H/NonDe;C_methyl", - kinetics = ArrheniusEP( - A = (1.99e-06, 'cm^3/(mol*s)', '*|/', 2), - n = 5.64, - alpha = 0, - E0 = (2.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1250, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH3CHO + CH3 --> CH3CO + CH4 - -pg 423 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - CH3 Radical Reactions. - -Verified by Karma James - -pg.671: Discussion on evaluated data - -CH3+CH3CHO --> CH4+CH3CO: "There are no direct studies of the kinetics of this reaction - -and all of the k values are relative to methyl recombination ... The preferred values -are based on a line constructed through the mean of the low temperature data and the -data of Liu and Laidler and Colket et al." -MRH 31-Aug-2009 -""", -) - -entry( - index = 243, - label = "CO/H/NonDe;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (3.8e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (7.21, 'kcal/mol'), - Tmin = (790, 'K'), - Tmax = (810, 'K'), - ), - rank = 10, - shortDesc = u"""Loser et al. [135] bond strength-bond length method.""", - longDesc = -u""" -[135] Loser, U.; Scherzer, K.; Weber, K. Z. Phys. Chem. (Leipzig) 1989, 270, 237. -CH3CHO + CH2CH=CH2 --> CH3CO + CH3CH=CH2 -""", -) - -entry( - index = 244, - label = "CO/H/NonDe;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (8.13e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (3.68, 'kcal/mol'), - Tmin = (480, 'K'), - Tmax = (520, 'K'), - ), - rank = 10, - shortDesc = u"""Scherzer et al. [136] bond energy-bond order method.""", - longDesc = -u""" -[136] Scherzer, K.; Loser, U.; Stiller, W. Z. Phys. Chem. 1987, 27, 300. -CH3CHO + C2H3 --> CH3CO + C2H4 -""", -) - -entry( - index = 245, - label = "CO/H/NonDe;O_pri_rad", - kinetics = ArrheniusEP( - A = (2e+06, 'cm^3/(mol*s)'), - n = 1.8, - alpha = 0, - E0 = (-1.3, 'kcal/mol'), - Tmin = (295, 'K'), - Tmax = (600, 'K'), - ), - rank = 5, - shortDesc = u"""Taylor et al. [127] Transition state theory.""", - longDesc = -u""" -[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. -CH3CHO + OH --> CH3CO + H2O Pressure 0.13-0.97 atm. Rate constant is high pressure limit. - -pg 501, Table 1, k2 = 2.00x10^6 T^1.8 exp(1300/RT) - -Previous modified Arrhenius parameters had E=1.3 kcal/mol; it should be E=-1.3 kcal/mol - -Certified by MRH on 6Aug2009 -""", -) - -entry( - index = 246, - label = "CO/H/NonDe;O_pri_rad", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)', '*|/', 2.51), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""Warnatz [134] literature review""", - longDesc = -u""" -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3CHO + OH --> CH3CO + H2O -""", -) - -entry( - index = 247, - label = "CO/H/NonDe;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (3.01e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (11.92, 'kcal/mol'), - Tmin = (900, 'K'), - Tmax = (1200, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH3CHO + HO2 --> CH3CO + H2O2 - -pg 421 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - HO2 Radical Reactions. - -Verified by Karma James - -pg.614-615: Discussion on evaluated data - -HO2+CH3CHO --> CH3CO+H2O2: "The preferred expression is based on a value of 1.7x10^-14 - -cm3/molecule/s at 1050K from a study performed by Colket et al. and an assumed A -factor of 5.0x10^-12 cm3/molecule/s." -MRH 31-Aug-2009 -""", -) - -entry( - index = 248, - label = "O_pri;O2b", - kinetics = ArrheniusEP( - A = (2.325e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (74.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1000, 'K'), - ), - rank = 10, - shortDesc = u"""Mayer et al. [137] Bond energy-bond order.""", - longDesc = -u""" -[137] Mayer, S.W.; Schieler, L. J. Phys. Chem. 1968, 72, 2628. -http://dx.doi.org/10.1021/j100853a066 - -H2O + O2 --> OH + HO2. -C.D.W divided original rate expression by 2, to get rate expression per H atom. -""", -) - -entry( - index = 249, - label = "O_pri;O_atom_triplet", - kinetics = ArrheniusEP( - A = (2.63e+09, 'cm^3/(mol*s)'), - n = 1.2, - alpha = 0, - E0 = (17.83, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (1000, 'K'), - ), - rank = 5, - shortDesc = u"""Karach et al. [138] Transition state theory.""", - longDesc = -u""" -[138] Karach, S.P.; Oscherov, V.I. J. Phys. Chem. 1999, 110, 11918. -H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 2.95E+39), to get rate expression per H atom. -""", -) - -entry( - index = 250, - label = "O_pri;O_atom_triplet", - kinetics = ArrheniusEP( - A = (74000, 'cm^3/(mol*s)'), - n = 2.6, - alpha = 0, - E0 = (15.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Harding et al. [139] Transition state theory.""", - longDesc = -u""" -[139] Harding, L.B.; Wagner, A.F. Symp. Int. Combust. proc. 1989, 22, 983. -H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 1.48E+05), to get rate expression per H atom. -""", -) - -entry( - index = 251, - label = "O_pri;H_rad", - kinetics = ArrheniusEP( - A = (2.26e+08, 'cm^3/(mol*s)', '*|/', 1.6), - n = 1.6, - alpha = 0, - E0 = (19.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -H2O + H --> OH + H2. C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 418 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - H Atom Reactions. - -NOTE: E0 Rference = 18.4, E0 RMG database = 19.32 - -Verified by Karma James - -pg.504: Discussion on evaluated data - -H+H2O --> OH+H2: "The recommended rate coefficient is based on the spare high temperature - -measurements and rate data of the reverse rxn combined with the equilibrium constant." -MRH agrees with Karma. However, the discrepancy is small and NIST's online database Webbook - -has an E = 19.32 kcal/mol. -MRH 31-Aug-2009 -""", -) - -entry( - index = 252, - label = "O_pri;C_methyl", - kinetics = ArrheniusEP( - A = (3.2, 'cm^3/(mol*s)'), - n = 3.31, - alpha = 0, - E0 = (12.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Ma et al. [140] Transition state theory.""", - longDesc = -u""" -[140] Ma, S.; Liu, R.; Sci. China Ser. S: 1996, 39, 37. -H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 6.39), to get rate expression per H atom. -""", -) - -entry( - index = 253, - label = "O_pri;C_methyl", - kinetics = ArrheniusEP( - A = (242, 'cm^3/(mol*s)', '*|/', 1.6), - n = 2.9, - alpha = 0, - E0 = (14.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. - -pg 1095, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 16,9. - -Verified by Karma James - -pg. 1163: Discussion on evaluated data - -Recommended data based on reverse rate and equilibrium constant - -MRH 28-Aug-2009 -""", -) - -entry( - index = 254, - label = "O_pri;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (1.7e+06, 'cm^3/(mol*s)', '*|/', 2), - n = 1.44, - alpha = 0, - E0 = (20.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2O + C2H5 --> OH + C2H6. C.D.W divided original rate expression by 2 (from A= 3.39E+06), to get rate expression per H atom. - -pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,9. - -Verified by Karma James - -pg. 1177: Discussion on evaluated data - -Recommended data based on reverse rate and equilibrium constant - -MRH 28-Aug-2009 -""", -) - -entry( - index = 255, - label = "O_pri;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (242, 'cm^3/(mol*s)', '*|/', 5), - n = 2.9, - alpha = 0, - E0 = (14.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2O + C2H3 --> OH + C2H4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. - -pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,9. - -Verified by Karma James - -pg. 1196: Discussion on evaluated data - -Recommended data based on expression for CH3+H2O=CH4+OH - -MRH 28-Aug-2009 -""", -) - -entry( - index = 256, - label = "O_pri;CO_pri_rad", - kinetics = ArrheniusEP( - A = (1.18e+08, 'cm^3/(mol*s)', '*|/', 5), - n = 1.35, - alpha = 0, - E0 = (26.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2O + HCO --> OH + CH2O. C.D.W divided original rate expression by 2 (from A= 2.35E+08), to get rate expression per H atom. - -pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,9. - -Verified by Karma James - -pg. 1150: Discussion on evaluated data - -Recommended data based on reverse rate and equilibrium constant - -MRH 28-Aug-2009 -""", -) - -entry( - index = 257, - label = "O_pri;O_pri_rad", - kinetics = ArrheniusEP( - A = (2.417e-07, 'cm^3/(mol*s)'), - n = 5.48, - alpha = 0, - E0 = (0.274, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (700, 'K'), - ), - rank = 5, - shortDesc = u"""Masgrau et al. [141] Transition state theory.""", - longDesc = -u""" -[141] Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J.M. J. Phys. Chem. A. 1999, 103, 1044. -H2O + OH --> OH + H2O . C.D.W refitted their k(T) to get A, n, and Ea, and divided original rate expression by 2, to get rate expression per H atom. - -pg 1050, Table 4, Section: HO + HOH = HOH + OH(1), Column k_ab_CVT/SCT - -MRH computed modified Arrhenius parameters using least-squares regression: ln(k) = ln(A) + n*ln(T) - (E/R)*(1/T) - -E: Multiplied (E/R) expression by 1.987e-3 - -A: exp(ln(A)), multiplied by 6.02e23 (to convert /molecule to /mol) and divided by 2 (to get rate per H atom) - -Certified by MRH on 7Aug2009 -""", -) - -entry( - index = 258, - label = "O_pri;O_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.174, 'cm^3/(mol*s)'), - n = 3.8, - alpha = 0, - E0 = (11.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", - longDesc = -u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -H2O + CH3O --> OH + CH3OH C.D.W divided original rate expression by 2 (from A= 9.03E+08), to get rate expression per H atom.; This is Rxn. -R5 from mpaper - -Verified by Greg Magoon: note that this reaction is endothermic; the reverse (R5), appears as #267, below -""", -) - -entry( - index = 259, - label = "O/H/NonDeC;O_atom_triplet", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)', '*|/', 2.51), - n = 0, - alpha = 0, - E0 = (4.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1000, 'K'), - ), - rank = 9, - shortDesc = u"""Warnatz [134] literature review""", - longDesc = -u""" -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3OH + O --> CH3O + OH -""", -) - -entry( - index = 260, - label = "O/H/NonDeC;CH2_triplet", - kinetics = ArrheniusEP( - A = (14.4, 'cm^3/(mol*s)', '*|/', 3), - n = 3.1, - alpha = 0, - E0 = (6.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [90] literature review.""", - longDesc = -u""" -[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. -CH3OH + CH2 --> CH3O + CH3 - -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. - -//Index of Reactions and Summary of Recommended Rate Expressions. No. 38,25. - -Verified by Karma James - -Data for Rate Expression 38,26 (pg. 493) - -Stated uncertainty factor is 3 - -Verified by MRH on 11Aug2009 - -Entry 38,26 (b): No data available at the time. Author suggests the rate coefficient - -expression for CH3+CH3OH=CH4+CH3O -MRH 30-Aug-2009 -""", -) - -entry( - index = 261, - label = "O/H/NonDeC;C_methyl", - kinetics = ArrheniusEP( - A = (0.00037, 'cm^3/(mol*s)'), - n = 4.7, - alpha = 0, - E0 = (5.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", - longDesc = -u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -The calculated rate constants are in good agreement with experiment. CH3OH + CH3 --> CH3O + CH4 (Rxn. R3 from paper) - -Verified by Greg Magoon: I changed upper temperature to 2000 K (was 2500) in line with other reactions from same paper; note that according to the paper, this reaction is very slightly endothermic; the exothermic reverse (-R3) is included above as #177 -""", -) - -entry( - index = 262, - label = "O/H/NonDeC;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (14.4, 'cm^3/(mol*s)', '*|/', 3), - n = 3.1, - alpha = 0, - E0 = (8.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [90] literature review.""", - longDesc = -u""" -[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. -CH3OH + C2H5 --> CH3O + C2H6 - -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 38,17. - -Verified by Karma James - -pg. 489: Discussion on evaluated data - -Entry 38,17 (b): No data available at the time. Author notes ethyl radicals are known - -to be considerably less reactive than methyl. Author recommends the rate coefficient -expression of CH3+CH3OH=CH4+CH3O, with a slight adjustment (based on the observed -trends in methyl vs. ethyl radical reactivity with hydrocarbons). -MRH 30-Aug-2009 - -//263: [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. -""", -) - -entry( - index = 263, - label = "O/H/NonDeC;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (14.5, 'cm^3/(mol*s)', '*|/', 5), - n = 3.1, - alpha = 0, - E0 = (10.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -CH3OH + iso-C3H7 --> CH3O + C3H8 - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -Ref[90] was incorrect; rate matches that reported in Ref[91]. - -pg. 944: Discussion on evaluated data - -Entry 42,38 (b) - -No experimental data, at the time - -Recommended rate is based on C2H5+CH3OH=C2H6+CH3O - -Verified by MRH on 10Aug2009 - -MRH 30-Aug-2009 - -//264: [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. -""", -) - -entry( - index = 264, - label = "O/H/NonDeC;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (1510, 'cm^3/(mol*s)', '*|/', 10), - n = 1.8, - alpha = 0, - E0 = (9.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. -CH3OH + tert-C4H9 --> CH3O + iso-C4H10 - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -Ref[90] was incorrect; rate matches that reported in Ref[92]. - -pg.44: Discussion on evaluated data - -Entry 44,38(b) - -Reference reports reaction as: t-C4H9+CH3OH=t-C4H10+CH3O - -This is a typo: no t-C4H10 molecule exists (should be i-C4H10) -No experimental data, at the time - -Recommended rate is based on reverse rxn and equilibrium constant - -Verified by MRH on 10Aug2009 -""", -) - -entry( - index = 265, - label = "O/H/NonDeC;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (14.4, 'cm^3/(mol*s)', '*|/', 10), - n = 3.1, - alpha = 0, - E0 = (6.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [90] literature review.""", - longDesc = -u""" -[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. -CH3OH + C2H3 --> CH3O + C2H4 - -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 38,19. - -Verified by Karma James - -pg. 489: Discussion on evaluated data - -Entry 38,19 (b): No data available at the time. Author recommends the rate coefficient - -expression for CH3+CH3OH=CH4+CH3O. -MRH 30-Aug-2009 -""", -) - -entry( - index = 266, - label = "O/H/NonDeC;Ct_rad", - kinetics = ArrheniusEP( - A = (1.21e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [90] literature review.""", - longDesc = -u""" -[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. -CH3OH + C2H --> CH3O + C2H2 - -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 38,21. - -Verified by Karma James - -pg. 490: Discussion on evaluated data - -Entry 38,21 (b): No data available at the time. Author recommends a rate coefficient - -expression based on measurements of C2H+CH4 and C2H+C2H6 rxns -MRH 30-Aug-2009 -""", -) - -entry( - index = 267, - label = "O/H/NonDeC;O_pri_rad", - kinetics = ArrheniusEP( - A = (17.3, 'cm^3/(mol*s)'), - n = 3.4, - alpha = 0, - E0 = (-1.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", - longDesc = -u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -The calculated rate constants are in good agreement with experiment. CH3OH + OH --> CH3O + H2O (Rxn. R5 from paper) - -Verified by Greg Magoon (cf. reverse, #258, above) -""", -) - -entry( - index = 268, - label = "O/H/NonDeC;O_pri_rad", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)', '*|/', 3.16), - n = 0, - alpha = 0, - E0 = (1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""Warnatz [134] literature review""", - longDesc = -u""" -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3OH + OH --> CH3O + H2O -""", -) - -entry( - index = 301, - label = "H2O2;C_rad/H2/Cs\H2\Cs|Cs#O", - kinetics = ArrheniusEP( - A = (2.88, 'cm^3/(mol*s)'), - n = 3.16, - alpha = 0, - E0 = (0.75, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. - -For nButanol+HO2=H2O2+*CH2CH2CH2CH2OH: -Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition -and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and -enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). - G3 CCSD(T)/cc-pVTZ CBS-QB3 -Barrier: 18.8 19.62 17.57 -Enthalpy: 14.25 14.66 13.70 -""", -) - -entry( - index = 302, - label = "H2O2;C_rad/H/Cs\H2\Cs|O/Cs", - kinetics = ArrheniusEP( - A = (0.675, 'cm^3/(mol*s)'), - n = 3.42, - alpha = 0, - E0 = (1.43, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. - -For nButanol+HO2=H2O2+CH3*CHCH2CH2OH: -Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition -and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and -enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). - G3 CCSD(T)/cc-pVTZ CBS-QB3 -Barrier: 14.64 15.47 14.72 -Enthalpy: 11.05 12.41 10.11 -""", -) - -entry( - index = 303, - label = "H2O2;C_rad/H/Cs\H2\Cs/Cs\H2\O", - kinetics = ArrheniusEP( - A = (0.3145, 'cm^3/(mol*s)'), - n = 3.52, - alpha = 0, - E0 = (1.61, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. - -For nButanol+HO2=H2O2+CH3CH2*CHCH2OH: -Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition -and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and -enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). - G3 CCSD(T)/cc-pVTZ CBS-QB3 -Barrier: 15.43 16.37 16.33 -Enthalpy: 13.53 14.02 11.48 -""", -) - -entry( - index = 304, - label = "H2O2;C_rad/H/Cs\H2\Cs|H2|Cs/O", - kinetics = ArrheniusEP( - A = (1.485, 'cm^3/(mol*s)'), - n = 3.39, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. - -For nButanol+HO2=H2O2+CH3CH2CH2*CHOH: -Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition -and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and -enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). - G3 CCSD(T)/cc-pVTZ CBS-QB3 -Barrier: 12.62 13.23 11.74 -Enthalpy: 8.35 8.63 7.17 -""", -) - -entry( - index = 305, - label = "H2O2;C_rad/H2/Cs\H2\Cs|Cs|O", - kinetics = ArrheniusEP( - A = (5.75, 'cm^3/(mol*s)'), - n = 2.94, - alpha = 0, - E0 = (0.46, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. -""", -) - -entry( - index = 306, - label = "H2O2;C_rad/H/Cs\H\Cs\O/Cs", - kinetics = ArrheniusEP( - A = (0.875, 'cm^3/(mol*s)'), - n = 2.91, - alpha = 0, - E0 = (-0.41, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. -""", -) - -entry( - index = 307, - label = "H2O2;C_rad/O/Cs/Cs\Cs", - kinetics = ArrheniusEP( - A = (17.3, 'cm^3/(mol*s)'), - n = 3.05, - alpha = 0, - E0 = (1.02, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. -""", -) - -entry( - index = 308, - label = "H2O2;C_rad/H2/Cs\H\Cs\Cs|O", - kinetics = ArrheniusEP( - A = (0.3055, 'cm^3/(mol*s)'), - n = 3.53, - alpha = 0, - E0 = (1.52, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. -""", -) - -entry( - index = 309, - label = "H2O2;C_rad/H2/Cs\Cs2\O", - kinetics = ArrheniusEP( - A = (0.21, 'cm^3/(mol*s)'), - n = 3.53, - alpha = 0, - E0 = (1.56, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/o HR corrections -H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 - -CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were -calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart -tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. -J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number -for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). -The computed pre-exponential factor was divided by 2 and this is the reported value. -""", -) - -entry( - index = 486, - label = "Orad_O_H;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (1.75e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (-3.275, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""[8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2""", -) - -entry( - index = 487, - label = "C/H2/NonDeC;O2b", - kinetics = ArrheniusEP( - A = (3.16e+14, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (43.3, 'kcal/mol'), - Tmin = (378, 'K'), - Tmax = (433, 'K'), - ), - rank = 9, - shortDesc = u"""ET Denisov, LN Denisova. Int J Chem Kinet 8:123-130, 1975 for BuCH2(CH-H)Me in benzene""", -) - -entry( - index = 500, - label = "CO_pri;C_rad/H2/Cd\Cs_Cd\H2", - kinetics = ArrheniusEP( - A = (0.03065, 'cm^3/(mol*s)'), - n = 3.95, - alpha = 0, - E0 = (12.22, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/o HR corrections -CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 - -Geometries and energies of reactants, products, and TS were computed using the CBS-QB3 methodology; frequencies -were calculated at B3LYP/CBSB7. Arrhenius expression was computed using CanTherm; an asymmetric Eckart tunneling -correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomergy et al.; J. Chem. Phys. -110 (1999) 2822-2827). The Arrhenius fit was based on k(T) at T=600, 800, 1000, 1200, 1400, 1600, 1800, and 2000K. -The external symmetry number for CH2O and iso-butene was 2; the external symmetry for all others was 1. The -electronic spin multiplicity was 1 for CH2O and iso-butene; the electronic spin multiplicity for all others was 2. -The computed pre-exponential factor was divided by 2 (symmetry of CH2O), from 6.13e-02 to 3.065e-02. - -There are no rate coefficients for this reaction in the literature (based on MRH's limited search). - Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of - CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1. - This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K. - - The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. - This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. -""", -) - -entry( - index = 501, - label = "C/H2/Cs\H3/Cs\H3;C_rad/Cs2/Cs\O", - kinetics = ArrheniusEP( - A = (9.11e-07, 'cm^3/(mol*s)'), - n = 5.11, - alpha = 0, - E0 = (5.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. - -InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) -""", -) - -entry( - index = 502, - label = "C/H2/Cs\Cs2/O;C_rad/H/Cs\H3/Cs\H3", - kinetics = ArrheniusEP( - A = (1.06e-06, 'cm^3/(mol*s)'), - n = 5.06, - alpha = 0, - E0 = (4.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) -""", -) - -entry( - index = 503, - label = "C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O", - kinetics = ArrheniusEP( - A = (8.39e-06, 'cm^3/(mol*s)'), - n = 4.89, - alpha = 0, - E0 = (4.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) -""", -) - -entry( - index = 504, - label = "C/H3/Cd\Cs_Cd\H2;C_rad/Cs2/Cs\O", - kinetics = ArrheniusEP( - A = (1.44e-05, 'cm^3/(mol*s)'), - n = 4.52, - alpha = 0, - E0 = (1.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) -""", -) - -entry( - index = 505, - label = "C/H3/Cd\Cs_Cd\H2;C_rad/H/Cs\H\Cs2/O", - kinetics = ArrheniusEP( - A = (4.91e-06, 'cm^3/(mol*s)'), - n = 5.07, - alpha = 0, - E0 = (3.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) -""", -) - -entry( - index = 506, - label = "C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2", - kinetics = ArrheniusEP( - A = (0.583, 'cm^3/(mol*s)'), - n = 3.74, - alpha = 0, - E0 = (1.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) -""", -) - -entry( - index = 507, - label = "C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O", - kinetics = ArrheniusEP( - A = (3.36e-05, 'cm^3/(mol*s)'), - n = 4.75, - alpha = 0, - E0 = (4.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. - -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - -Tsang [Tsang1991]_ recommends k(T) = 2.23e+00 * (T/K)^3.5 * exp(-6.64 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction C3H6 + iso-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is -in good agreement with this expression (within 10% over most of the valid temperature range). -""", -) - -entry( - index = 508, - label = "C/H3/Cd\H_Cd\H2;C_rad/Cs2/Cs\O", - kinetics = ArrheniusEP( - A = (1.64e-06, 'cm^3/(mol*s)'), - n = 4.98, - alpha = 0, - E0 = (3.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. - -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - -Tsang [Tsang1991]_ recommends k(T) = 3.01e-05 * (T/K)^4.9 * exp(-7.95 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction C3H6 + tert-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is faster -by as much as 10x over of the valid temperature range. -""", -) - -entry( - index = 509, - label = "C/H3/Cd\H_Cd\H2;C_rad/H/Cs\H\Cs2/O", - kinetics = ArrheniusEP( - A = (3.11e-06, 'cm^3/(mol*s)'), - n = 4.97, - alpha = 0, - E0 = (3.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. - -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) -""", -) - -entry( - index = 510, - label = "C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2", - kinetics = ArrheniusEP( - A = (0.119, 'cm^3/(mol*s)'), - n = 3.9, - alpha = 0, - E0 = (1.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. - -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) -""", -) - -entry( - index = 511, - label = "C/H3/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O", - kinetics = ArrheniusEP( - A = (3.21e-06, 'cm^3/(mol*s)'), - n = 5.28, - alpha = 0, - E0 = (7.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - -Tsang [Tsang1990]_ recommends k(T) = 2.894e-01 * (T/K)^3.7 * exp(-9.78 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction C2H6 + iso-C4H9 = iso-C4H10 + C2H5. The new rate coefficient expression is faster -by 10-100x over of the valid temperature range. -""", -) - -entry( - index = 512, - label = "C/H/Cs2/Cs\O;C_rad/H2/Cs\H3", - kinetics = ArrheniusEP( - A = (1.41e-05, 'cm^3/(mol*s)'), - n = 4.83, - alpha = 0, - E0 = (4.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) - -Tsang [Tsang1990]_ recommends k(T) = 5.41e-01 * (T/K)^3.46 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction iso-C4H10 + C2H5 = C2H6 + tert-C4H9. The new rate coefficient expression is -in good agreement with this expression (within a factor of 1.6 over the valid temperature range). -""", -) - -entry( - index = 513, - label = "C/H2/Cs\Cs2/O;C_rad/H2/Cs\H3", - kinetics = ArrheniusEP( - A = (4.25e-06, 'cm^3/(mol*s)'), - n = 5.01, - alpha = 0, - E0 = (5.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) -""", -) - -entry( - index = 514, - label = "C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2", - kinetics = ArrheniusEP( - A = (0.00507, 'cm^3/(mol*s)'), - n = 4.52, - alpha = 0, - E0 = (2.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) -""", -) - -entry( - index = 515, - label = "C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad", - kinetics = ArrheniusEP( - A = (5.49, 'cm^3/(mol*s)'), - n = 3.33, - alpha = 0, - E0 = (0.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C2H3/c1-2/h1H,2H2 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C2H4/c1-2/h1-2H2 (external symmetry number = 4, spin multiplicity = 1) - -Tsang [Tsang1990]_ recommends k(T) = 9.04e-01 * (T/K)^3.46 * exp(-2.60 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction iso-C4H10 + C2H3 = C2H4 + tert-C4H9. The new rate coefficient is faster by 4-10x -over the valid temperature range. -""", -) - -entry( - index = 516, - label = "C/H3/Cs\H2\Cs|O;Cd_Cd\H2_rad/Cs", - kinetics = ArrheniusEP( - A = (3.11e-05, 'cm^3/(mol*s)'), - n = 4.87, - alpha = 0, - E0 = (3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) -""", -) - -entry( - index = 517, - label = "C/H2/Cs\Cs2/O;Cd_Cd\H2_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0128, 'cm^3/(mol*s)'), - n = 4.09, - alpha = 0, - E0 = (1.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) -""", -) - -entry( - index = 518, - label = "C/H2/CO\H/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O", - kinetics = ArrheniusEP( - A = (0.000156, 'cm^3/(mol*s)'), - n = 4.31, - alpha = 0, - E0 = (3.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. - -InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) -""", -) - -entry( - index = 519, - label = "C/H/Cs2/Cs\O;C_rad/H/CO\H/Cs\H3", - kinetics = ArrheniusEP( - A = (0.000485, 'cm^3/(mol*s)'), - n = 4.37, - alpha = 0, - E0 = (9.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) -""", -) - -entry( - index = 520, - label = "C/H2/Cs\Cs2/O;C_rad/H/CO\H/Cs\H3", - kinetics = ArrheniusEP( - A = (0.00184, 'cm^3/(mol*s)'), - n = 4.02, - alpha = 0, - E0 = (7.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) -""", -) - -entry( - index = 521, - label = "C/H/Cs2CO;H_rad", - kinetics = ArrheniusEP( - A = (2.08e+07, 'cm^3/(mol*s)'), - n = 1.84, - alpha = 0, - E0 = (3.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. - -InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/H (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7O/c1-4(2)3-5/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/H2/h1H (external symmetry number = 2, spin multiplicity = 1) -""", -) - -entry( - index = 522, - label = "C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs", - kinetics = ArrheniusEP( - A = (7.52e-08, 'cm^3/(mol*s)'), - n = 5.77, - alpha = 0, - E0 = (12.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) - + -InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H6O/c1-2-3-4/h2-4H,1H3/ (external symmetry number = 1, spin multiplicity = 1) -""", -) - -entry( - index = 524, - label = "C/H3/Cd;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (0.00057833, 'cm^3/(mol*s)'), - n = 4.65, - alpha = 0, - E0 = (9.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM due to lack of better value ref rate rule 525""", - longDesc = -u""" -This rate rules matches C=C-CH3 + HO-O* <=> C=C-CH2* + H2O2 - -Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 525) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. -""", -) - -entry( - index = 525, - label = "C/H3/Cd\H_Cd\H\Cs;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (0.00057833, 'cm^3/(mol*s)'), - n = 4.65, - alpha = 0, - E0 = (9.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 6 to get per-H value. - -InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) -""", -) - -entry( - index = 526, - label = "H2O2;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.4375, 'cm^3/(mol*s)'), - n = 3.59, - alpha = 0, - E0 = (-4.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM due to lack of better value ref rate rule 527""", - longDesc = -u""" -This rate rules matches C=C*-C + H2O2 <=> C=C-C + HO-O* - -Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 527) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. -""", -) - -entry( - index = 527, - label = "H2O2;Cd_Cd\H\Cs_rad/Cs", - kinetics = ArrheniusEP( - A = (0.4375, 'cm^3/(mol*s)'), - n = 3.59, - alpha = 0, - E0 = (-4.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 -The rate rule is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - -InChI=1/C4H7/c1-3-4-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) -""", -) - -entry( - index = 528, - label = "C/H2/OneDeC;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (0.000254, 'cm^3/(mol*s)'), - n = 4.59, - alpha = 0, - E0 = (7.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM due to lack of better value ref rate rule 529""", - longDesc = -u""" -This rate rules matches Cs-CH2-C=C + HO-O* <=> Cs-CH*-C=C + H2O2 - -Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 529) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - -NY added CS to the definition of 'C/H2/OneDeC'. This rule could be over-generalizing now. Be sure to double check -this when doing training reaction conversions. -""", -) - -entry( - index = 529, - label = "C/H2/Cd\H_Cd\H2/Cs\H3;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (0.000254, 'cm^3/(mol*s)'), - n = 4.59, - alpha = 0, - E0 = (7.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to get per-H value. -The rate rule is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - -InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) -""", -) - -entry( - index = 530, - label = "H2O2;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (1, 'cm^3/(mol*s)'), - n = 3.52, - alpha = 0, - E0 = (-7.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM due to lack of better value ref rate rule 531""", - longDesc = -u""" -This rate rules matches C-HC=CH* + H2O2 <=> C-HC=CH2 + HO=O* - -Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 531) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. -""", -) - -entry( - index = 531, - label = "H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad", - kinetics = ArrheniusEP( - A = (1, 'cm^3/(mol*s)'), - n = 3.52, - alpha = 0, - E0 = (-7.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 -The rate rule is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - -InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) -""", -) - -entry( - index = 533, - label = "C_methane;C2b", - kinetics = ArrheniusEP( - A = (7.5e+12, 'cm^3/(mol*s)', '+|-', 1.6e+12), - n = 0, - alpha = 0, - E0 = (1.05, 'kcal/mol', '+|-', 0.12), - Tmin = (294, 'K'), - Tmax = (376, 'K'), - ), - rank = 9, - shortDesc = u"""Matsugi et al 10.1021/jp1012494""", - longDesc = -u""" -For CH4 + C2 = CH3 + C2H - -J. Phys. Chem. A 2010, 114, 4580-4585 -http://dx.doi.org/10.1021/jp1012494 - -Rate Constants and Kinetic Isotope Effects on the Reaction of C2($X^1\Sigma_g^+$) with CH4 and CD4. -Akira Matsugi, Kohsuke Suma, and Akira Miyoshi - -It was measured at pretty low temperatures (294-376), but also calculated ab initio. The calculated -rates are plotted but the expression is not reported. - - k = (10.0 +- 2.1)E-11 exp[-(4.4+-0.5 kJ mol)/RT] cm3 molecule-1 s-1 -which gives - A = 6e13+-1.3e13 cm3/mole/s - n = 0 - Ea = 1.05+-0.12 kcal/mol -The degeneracy of this reaction is 8 though, so per-site A is: - A = 7.5e12+-1.6e12 - -(See also doi:10.1063/1.3480395 for reactions of C2, but that may be the wrong electronic state.) -""", -) - -entry( - index = 534, - label = "H2O2;O_rad/Cd\H_Cd\H\Cs", - kinetics = ArrheniusEP( - A = (0.03495, 'cm^3/(mol*s)', '*|/', 3), - n = 3.75, - alpha = 0, - E0 = (10.89, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", - longDesc = -u""" -Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO* -Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 - -MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm -employed. Two differences:: - 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. - 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans - were performed at the B3LYP/6-31G(d) level. - -MHS computed the fitted Arrhenius expression to be: k(T) = 6.99e-2 (T/1K)^3.75 exp(-10.89 kcal mol-1 / RT) cm3 mol-1 s-1. -The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 -was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty -in the A parameter was MRH guess. - -RMG previously estimated the kinetics of the titled reaction to be ~10^3 times faster -than calculations of MHS. -""", -) - -entry( - index = 535, - label = "H2O2;O_rad/OneDe", - kinetics = ArrheniusEP( - A = (0.03495, 'cm^3/(mol*s)', '*|/', 3), - n = 3.75, - alpha = 0, - E0 = (10.89, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 534.""", - longDesc = -u""" -Rxn family nodes: H2O2 + O_rad/OneDeC - -The rate coefficient for this node was taken from node 534 (H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3) -by analogy: HOOH + *O-C=R. Discussed with MRH. -""", -) - -entry( - index = 536, - label = "H2O2;OOC", - kinetics = ArrheniusEP( - A = (0.092, 'cm^3/(mol*s)', '*|/', 3), - n = 3.96, - alpha = 0, - E0 = (6.63, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", - longDesc = -u""" -Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* -Rxn family nodes: H2O2 + OOCH3 - -MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm -employed. Two differences:: - 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. - 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans - were performed at the B3LYP/6-31G(d) level. - -MHS computed the fitted Arrhenius expression to be: k(T) = 1.84e-1 (T/1K)^3.96 exp(-6.63 kcal mol-1 / RT) cm3 mol-1 s-1. -The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 -was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty -in the A parameter was MRH guess. - -RMG previously estimated the kinetics of the titled reaction to be 1-3 orders of magnitude faster -than calculations of MHS. -""", -) - -entry( - index = 537, - label = "H2O2;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (0.092, 'cm^3/(mol*s)', '*|/', 3), - n = 3.96, - alpha = 0, - E0 = (6.63, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 536.""", - longDesc = -u""" -Rxn family nodes: H2O2 + O_rad/NonDeO - -The rate coefficient for this node was taken from node 536 (H2O2 + OOCH3) -by analogy: HOOH + *O-O-R. Discussed with MRH. -""", -) - -entry( - index = 538, - label = "C/H2/Cd\H_Cd\H2/Cs\H3;OOC", - kinetics = ArrheniusEP( - A = (0.00741, 'cm^3/(mol*s)', '*|/', 3), - n = 4.313, - alpha = 0, - E0 = (8.016, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations, w/1dHR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/1d hindered rotor corrections -Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 - -This reaction was of interest to MRH/MHS because the butanol model was sensitive to its kinetics -(in particular, the C4H8-1 predicted concentration for 10-atm JSR simulations between 800-1000 K). -The original mechanism had an estimate that was much faster than these new calculations (the RMG old -k(T) was 50-100x faster than these calculations between 800-1000 K). - -MRH computed these kinetics using the CBS-QB3 method. Hindered rotor corrections were accounted for in all species: - CH3CH2CH=CH2: -CH3 and -CH2CH3 rotor - OOCH3: -CH3 rotor - TS: -CH3 and -CH=CH2 rotor of react1, -CH3 and -OCH3 of react2, and -OOCH3 between react1 and react2 - HOOCH3: -CH3 and -OCH3 rotor - CH3CHCH=CH2: -CH3 and -CH=CH2 rotor -External symmetry number of all speces was 1. k(T) was computed from 600 - 2000 K, in 200 K intervals. An -asymmetric Eckart tunneling correction was used. - -The computed k(T) was 1.482e-02 * (T/1K)^4.313 * exp(-8.016 kcal/mol / RT) cm3 mol-1 s-1. -MRH divided the pre-exponential by 2 to account for the reaction path degeneracy. - -NOTE: Running PopulateReactions before and after this number produced results that differed by less than a factor -of three. New numbers in the RMG database thus lead to an improvement in the RMG estimate (RMG works!). Also, -this computed rate coefficient is a factor of 10 faster than Tsang's recommendation for C3H6 + OOCH3 = HOOCH3 + allyl; -his stated uncertainty is a factor of ten. However, one would expect abstraction from the secondary carbon of -1-butane to be faster than the primary carbon of propene, because the C-H bond strength should be weaker. So, -this calculation is in reasonable agreement with the literature. -""", -) - -entry( - index = 539, - label = "H2O2;C_rad/H2/Cd\H_Cd\H2", - kinetics = ArrheniusEP( - A = (0.01755, 'cm^3/(mol*s)', '*|/', 3), - n = 4.22, - alpha = 0, - E0 = (9.86, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", - longDesc = -u""" -MHS CBS-QB3 calculations w/1d hindered rotor corrections -Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2 - -MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm -employed. Two differences:: - 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. - 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans - were performed at the B3LYP/6-31G(d) level. - -MHS computed the fitted Arrhenius expression to be: k(T) = 3.51e-2 (T/1K)^4.22 exp(-9.86 kcal mol-1 / RT) cm3 mol-1 s-1. -The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 -was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty -in the A parameter was MRH guess. - -RMG previously estimated the kinetics of the titled reaction to be ~2 orders of magnitude faster -than calculations of MHS. -""", -) - -entry( - index = 540, - label = "CO/H/Cs\Cs|Cs;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (0.000191, 'cm^3/(mol*s)', '*|/', 3), - n = 4.25, - alpha = 0, - E0 = (0.81, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MHS CBS-QB3 w/o 1dHR calculations""", - longDesc = -u""" -MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions) -Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O - -MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm -employed. With the difference that the k(T) was calculated from 600 to 2000 K, in 200 K increments. - -MHS computed the fitted Arrhenius expression to be: k(T) = 1.91e-4 (T/1K)^4.25 exp(-0.81 kcal mol-1 / RT) cm3 mol-1 s-1. -The uncertainty in the E0 was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty -in the A parameter was MRH guess. -""", -) - -entry( - index = 541, - label = "C/H3/Cb;O_pri_rad", - kinetics = ArrheniusEP( - A = (4.2e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (2.59, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), - rank = 5, - shortDesc = u"""Tully et al. experimental data (changed to per H)""", -) - -entry( - index = 544, - label = "C/H3/Cb;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (1.32e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (14.08, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (1000, 'K'), - ), - rank = 5, - shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene) (changed to per H)""", -) - -entry( - index = 545, - label = "C/H2/CbCs;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (1.33e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (1000, 'K'), - ), - rank = 10, - shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", -) - -entry( - index = 546, - label = "C/H/Cs2Cb;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (1.33e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (1000, 'K'), - ), - rank = 10, - shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", -) - -entry( - index = 547, - label = "C/H3/Cb;O2b", - kinetics = ArrheniusEP( - A = (6e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (39.71, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1200, 'K'), - ), - rank = 5, - shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", -) - -entry( - index = 548, - label = "C/H2/CbCs;O2b", - kinetics = ArrheniusEP( - A = (6e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (39.71, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1200, 'K'), - ), - rank = 10, - shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", -) - -entry( - index = 549, - label = "C/H/Cs2Cb;O2b", - kinetics = ArrheniusEP( - A = (6e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (39.71, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1200, 'K'), - ), - rank = 10, - shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", -) - -entry( - index = 550, - label = "ROOH_pri;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (2.51e-11, 'cm^3/(mol*s)'), - n = 6.77, - alpha = 0, - E0 = (-8.6, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), - rank = 10, - shortDesc = u"""[AJ]Assumed to be same as for ROOH_sec""", -) - -entry( - index = 551, - label = "ROOH_sec;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (2.51e-11, 'cm^3/(mol*s)'), - n = 6.77, - alpha = 0, - E0 = (-8.6, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo""", -) - -entry( - index = 552, - label = "ROOH_pri;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (2.51e-11, 'cm^3/(mol*s)'), - n = 6.77, - alpha = 0, - E0 = (-8.6, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), - rank = 10, - shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", -) - -entry( - index = 553, - label = "ROOH_sec;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (2.51e-11, 'cm^3/(mol*s)'), - n = 6.77, - alpha = 0, - E0 = (-8.6, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), - rank = 10, - shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", -) - -entry( - index = 554, - label = "ROOH_pri;C_rad/OOH/Cs/Cs", - kinetics = ArrheniusEP( - A = (5.066e-14, 'cm^3/(mol*s)'), - n = 7.18, - alpha = 0, - E0 = (-5.27, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), - rank = 10, - shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", -) - -entry( - index = 555, - label = "ROOH_sec;C_rad/OOH/Cs/Cs", - kinetics = ArrheniusEP( - A = (5.066e-14, 'cm^3/(mol*s)'), - n = 7.18, - alpha = 0, - E0 = (-5.27, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", -) - -entry( - index = 556, - label = "ROOH_pri;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (0.0009569, 'cm^3/(mol*s)'), - n = 4.45, - alpha = 0, - E0 = (0.54, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), - rank = 10, - shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", -) - -entry( - index = 557, - label = "ROOH_sec;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (0.0009569, 'cm^3/(mol*s)'), - n = 4.45, - alpha = 0, - E0 = (0.54, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", -) - -entry( - index = 558, - label = "ROOH_pri;C_rad/H/CO/Cs", - kinetics = ArrheniusEP( - A = (1.73e-10, 'cm^3/(mol*s)'), - n = 6.3, - alpha = 0, - E0 = (-2.14, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), - rank = 10, - shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", -) - -entry( - index = 559, - label = "ROOH_sec;C_rad/H/CO/Cs", - kinetics = ArrheniusEP( - A = (1.73e-10, 'cm^3/(mol*s)'), - n = 6.3, - alpha = 0, - E0 = (-2.14, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), - rank = 10, - shortDesc = u"""[AJ] Assumed to be same as for C_rad/H2/CO""", -) - -entry( - index = 560, - label = "ROOH_pri;C_rad/H2/CO", - kinetics = ArrheniusEP( - A = (1.73e-10, 'cm^3/(mol*s)'), - n = 6.3, - alpha = 0, - E0 = (-2.14, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), - rank = 10, - shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", -) - -entry( - index = 561, - label = "ROOH_sec;C_rad/H2/CO", - kinetics = ArrheniusEP( - A = (1.73e-10, 'cm^3/(mol*s)'), - n = 6.3, - alpha = 0, - E0 = (-2.14, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", -) - -entry( - index = 562, - label = "CS/H/NonDeC;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (4.36e-10, 'cm^3/(mol*s)'), - n = 4.56, - alpha = 0, - E0 = (4.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", -) - -entry( - index = 563, - label = "CS/H/NonDeC;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.377, 'cm^3/(mol*s)'), - n = 3.63, - alpha = 0, - E0 = (3.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", -) - -entry( - index = 565, - label = "C/H2/CSCs;S_pri_rad", - kinetics = ArrheniusEP( - A = (96.1, 'cm^3/(mol*s)'), - n = 3.34, - alpha = 0, - E0 = (-0.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 1dhr""", -) - -entry( - index = 566, - label = "C/H2/CSCs;Cs_rad", - kinetics = ArrheniusEP( - A = (12.1, 'cm^3/(mol*s)'), - n = 3.35, - alpha = 0, - E0 = (3.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 1dhr""", -) - -entry( - index = 567, - label = "C/H2/CdS;S_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.0188, 'cm^3/(mol*s)'), - n = 4.57, - alpha = 0, - E0 = (4.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""CAC CBS-QB3, HO approx""", -) - -entry( - index = 1001, - label = "C/H3/O;H_rad", - kinetics = ArrheniusEP( - A = (451, 'cm^3/(mol*s)'), - n = 3.2, - alpha = 0, - E0 = (3.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations. added by Greg Magoon 08/25/09""", - longDesc = -u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. - -CH3OH + H --> CH2OH + H2 (Rxn. R2 in paper) - -divided original rate expression by 3 to get rate expression per H atom. - -Created by Greg Magoon; maximum error of fitted expression from tabular data for kr2 is 20% (cf. p. 3758); rank of 2 assigned based on rank for other values reported in the paper in the rateLibrary (also 2) -""", -) - -entry( - index = 1002, - label = "C/H/Cs2/Cs\O;C_rad/H/Cs\H3/Cs\H3", - kinetics = ArrheniusEP( - A = (2.35e-06, 'cm^3/(mol*s)'), - n = 4.84, - alpha = 0, - E0 = (4.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. - -InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) - + -InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) - + -InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) - -Tsang [Tsang1990]_ recommends k(T) = 1.51e-03 * (T/K)^4.2 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 -for the reaction iso-C4H10 + iso-C3H7 = C3H8 + tert-C4H9. The new rate coefficient expression is -in good agreement with this expression (within a factor of 3.5 over the valid temperature range). -""", -) - -entry( - index = 1184, - label = "S/H/NonDeC;CS_pri_rad", - kinetics = ArrheniusEP( - A = (395, 'cm^3/(mol*s)'), - n = 3.17, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs""", -) - -entry( - index = 1185, - label = "CS_pri;C_methyl", - kinetics = ArrheniusEP( - A = (83200, 'cm^3/(mol*s)'), - n = 2.3, - alpha = 0, - E0 = (-0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs""", -) - -entry( - index = 1192, - label = "S_pri;O_pri_rad", - kinetics = ArrheniusEP( - A = (6.3e+07, 'cm^3/(mol*s)'), - n = 1.71, - alpha = 0, - E0 = (-0.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", -) - -entry( - index = 1193, - label = "S/H/NonDeC;O_pri_rad", - kinetics = ArrheniusEP( - A = (203000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-4.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", -) - -entry( - index = 1194, - label = "S/H/NonDeC;O_rad/NonDeC", - kinetics = ArrheniusEP( - A = (1.32e+06, 'cm^3/(mol*s)'), - n = 2.09, - alpha = 0, - E0 = (-0.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", -) - -entry( - index = 1195, - label = "S_pri;O_rad/NonDeC", - kinetics = ArrheniusEP( - A = (20900, 'cm^3/(mol*s)'), - n = 2.44, - alpha = 0, - E0 = (1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", -) - -entry( - index = 1196, - label = "CO/H/NonDe;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000194, 'cm^3/(mol*s)'), - n = 4.68, - alpha = 0, - E0 = (6.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", -) - -entry( - index = 1197, - label = "C/H/CsOS;Cs_rad", - kinetics = ArrheniusEP( - A = (0.512, 'cm^3/(mol*s)'), - n = 3.74, - alpha = 0, - E0 = (3.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CAC calculation CBS-QB3 1dhr""", -) - -entry( - index = 1198, - label = "S/H/CO;Cs_rad", - kinetics = ArrheniusEP( - A = (1.34, 'cm^3/(mol*s)'), - n = 3.51, - alpha = 0, - E0 = (-0.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", -) - -entry( - index = 1199, - label = "C/H/CsOS;S_pri_rad", - kinetics = ArrheniusEP( - A = (111000, 'cm^3/(mol*s)'), - n = 2.47, - alpha = 0, - E0 = (0.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", -) - -entry( - index = 1200, - label = "CO/H/NonDe;S_pri_rad", - kinetics = ArrheniusEP( - A = (11900, 'cm^3/(mol*s)'), - n = 2.9, - alpha = 0, - E0 = (0.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", -) - -entry( - index = 1201, - label = "O/H/OneDe;S_pri_rad", - kinetics = ArrheniusEP( - A = (0.0204, 'cm^3/(mol*s)'), - n = 4.42, - alpha = 0, - E0 = (6.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", -) - -entry( - index = 1202, - label = "O/H/OneDe;S_rad/NonDeC", - kinetics = ArrheniusEP( - A = (2.95e-06, 'cm^3/(mol*s)'), - n = 5.63, - alpha = 0, - E0 = (11.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", -) - -entry( - index = 2000, - label = "C_pri;NH2_rad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0.23, - E0 = (8.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", -) - -entry( - index = 2001, - label = "C/H2/NonDeC_5ring_fused6_1;C_methyl", - kinetics = ArrheniusEP( - A = (0.0127, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2001, - label = "C_sec;NH2_rad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0.23, - E0 = (8.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", -) - -entry( - index = 2002, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00147, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2002, - label = "C_ter;NH2_rad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0.23, - E0 = (8.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", -) - -entry( - index = 2003, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00221, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2003, - label = "N3s_H;H_rad", - kinetics = ArrheniusEP( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0.21, - E0 = (10.402, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", -) - -entry( - index = 2004, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00066, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (6.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2004, - label = "N3s_H;O_atom_triplet", - kinetics = ArrheniusEP( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0.15, - E0 = (6.544, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", -) - -entry( - index = 2005, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0126, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (16.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2005, - label = "N3s_H;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0.05, - E0 = (1.329, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", -) - -entry( - index = 2006, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00567, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (18.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2006, - label = "N3s_H;C_methyl", - kinetics = ArrheniusEP( - A = (810000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0.15, - E0 = (9.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", -) - -entry( - index = 2007, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000881, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (18.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2008, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.019, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (24.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2008, - label = "C/H3/Ct;InChI=1S/NO3/c2-1(3)4", - kinetics = ArrheniusEP( - A = (810000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0.15, - E0 = (9.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", -) - -entry( - index = 2009, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.000961, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (24.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2010, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00575, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2011, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00136, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2012, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000549, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2013, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00577, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2014, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000161, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (19.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2015, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0123, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (14.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2016, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00361, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2017, - label = "C/H2/NonDeC_5ring_fused6_1;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (9.77e-05, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (14.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2018, - label = "C/H2/NonDeC_5ring_fused6_1;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0119, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2019, - label = "C/H2/NonDeC_5ring_fused6_1;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00672, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2020, - label = "C/H2/NonDeC_5ring_fused6_1;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00564, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2021, - label = "C/H2/NonDeC_5ring_fused6_1;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0142, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (-1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2022, - label = "C/H2/NonDeC_5ring_fused6_1;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00121, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2024, - label = "C/H/Cs3_5ring_fused6;C_methyl", - kinetics = ArrheniusEP( - A = (0.0183, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (7.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2025, - label = "C/H/Cs3_5ring_fused6;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.0016, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (8.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2026, - label = "C/H/Cs3_5ring_fused6;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00181, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2027, - label = "C/H/Cs3_5ring_fused6;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000408, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2028, - label = "C/H/Cs3_5ring_fused6;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0125, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (17.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2029, - label = "C/H/Cs3_5ring_fused6;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00424, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (18.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2030, - label = "C/H/Cs3_5ring_fused6;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000498, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (18.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2031, - label = "C/H/Cs3_5ring_fused6;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.013, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (24.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2032, - label = "C/H/Cs3_5ring_fused6;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.000495, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (24.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2033, - label = "C/H/Cs3_5ring_fused6;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0057, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (13.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2034, - label = "C/H/Cs3_5ring_fused6;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00102, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2035, - label = "C/H/Cs3_5ring_fused6;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.00031, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (15.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2036, - label = "C/H/Cs3_5ring_fused6;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00394, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2037, - label = "C/H/Cs3_5ring_fused6;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (8.32e-05, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (19.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2038, - label = "C/H/Cs3_5ring_fused6;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0122, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (15.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2039, - label = "C/H/Cs3_5ring_fused6;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.0027, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (15.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2040, - label = "C/H/Cs3_5ring_fused6;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (5.52e-05, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (14.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2041, - label = "C/H/Cs3_5ring_fused6;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0172, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2042, - label = "C/H/Cs3_5ring_fused6;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.0073, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2043, - label = "C/H/Cs3_5ring_fused6;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00813, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2044, - label = "C/H/Cs3_5ring_fused6;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0205, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2045, - label = "C/H/Cs3_5ring_fused6;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00174, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2047, - label = "C/H2/NonDeC_5ring_fused6_2;C_methyl", - kinetics = ArrheniusEP( - A = (0.00726, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (7.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2048, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000842, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2049, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00127, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2050, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000378, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2051, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00724, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (18.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2052, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00325, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (20, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2053, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000505, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (20.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2054, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0109, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (26.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2055, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00055, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (26.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2056, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00329, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2057, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000779, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2058, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000314, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (16.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2059, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00331, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2060, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (9.25e-05, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (21.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2061, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00706, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (16.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2062, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00206, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2063, - label = "C/H2/NonDeC_5ring_fused6_2;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (5.6e-05, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (16.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2064, - label = "C/H2/NonDeC_5ring_fused6_2;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00684, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2065, - label = "C/H2/NonDeC_5ring_fused6_2;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00385, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2066, - label = "C/H2/NonDeC_5ring_fused6_2;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00323, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2067, - label = "C/H2/NonDeC_5ring_fused6_2;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00813, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2068, - label = "C/H2/NonDeC_5ring_fused6_2;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000693, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2070, - label = "C/H/Cs3_5ring_adj5;C_methyl", - kinetics = ArrheniusEP( - A = (0.00665, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2071, - label = "C/H/Cs3_5ring_adj5;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000582, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2072, - label = "C/H/Cs3_5ring_adj5;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00066, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2073, - label = "C/H/Cs3_5ring_adj5;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000149, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2074, - label = "C/H/Cs3_5ring_adj5;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00457, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (15.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2075, - label = "C/H/Cs3_5ring_adj5;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00154, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (16.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2076, - label = "C/H/Cs3_5ring_adj5;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000181, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (16.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2077, - label = "C/H/Cs3_5ring_adj5;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00473, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (22.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2078, - label = "C/H/Cs3_5ring_adj5;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00018, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (22.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2079, - label = "C/H/Cs3_5ring_adj5;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00208, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (11.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2080, - label = "C/H/Cs3_5ring_adj5;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000371, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (12.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2081, - label = "C/H/Cs3_5ring_adj5;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000113, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (12.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2082, - label = "C/H/Cs3_5ring_adj5;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00144, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (16.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2083, - label = "C/H/Cs3_5ring_adj5;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (3.03e-05, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2084, - label = "C/H/Cs3_5ring_adj5;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00446, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (13.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2085, - label = "C/H/Cs3_5ring_adj5;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000983, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (13.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2086, - label = "C/H/Cs3_5ring_adj5;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (2.01e-05, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (12.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2087, - label = "C/H/Cs3_5ring_adj5;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00627, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2088, - label = "C/H/Cs3_5ring_adj5;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00266, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2089, - label = "C/H/Cs3_5ring_adj5;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00296, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (8.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2090, - label = "C/H/Cs3_5ring_adj5;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00745, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (-1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2091, - label = "C/H/Cs3_5ring_adj5;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000635, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2093, - label = "C/H2/NonDeC_5ring_alpha6ring;C_methyl", - kinetics = ArrheniusEP( - A = (0.0104, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2094, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00121, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2095, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00182, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2096, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000543, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (7.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2097, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0104, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (17.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2098, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00466, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (18.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2099, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000724, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (18.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2100, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0156, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (25.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2101, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.000789, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (25.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2102, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00472, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2103, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00112, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2104, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000451, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2105, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00474, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (19.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2106, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000133, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (20.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2107, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0101, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2108, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00296, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2109, - label = "C/H2/NonDeC_5ring_alpha6ring;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (8.03e-05, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (14.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2110, - label = "C/H2/NonDeC_5ring_alpha6ring;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00981, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2111, - label = "C/H2/NonDeC_5ring_alpha6ring;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00552, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2112, - label = "C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00463, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (9.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2113, - label = "C/H2/NonDeC_5ring_alpha6ring;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0117, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (-1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2114, - label = "C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000994, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2116, - label = "C/H2/NonDeC_5ring_beta6ring;C_methyl", - kinetics = ArrheniusEP( - A = (0.0151, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2117, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00175, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2118, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00263, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (7.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2119, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000787, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2120, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0151, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (16.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2121, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00675, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (18.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2122, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00105, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (18.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2123, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0226, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (24.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2124, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00114, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (24.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2125, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00685, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2126, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00162, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (14.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2127, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000654, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (14.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2128, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00688, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (19.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2129, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000192, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (19.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2130, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0147, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (14.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2131, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.0043, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (15.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2132, - label = "C/H2/NonDeC_5ring_beta6ring;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.000116, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (14.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2133, - label = "C/H2/NonDeC_5ring_beta6ring;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0142, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2134, - label = "C/H2/NonDeC_5ring_beta6ring;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.008, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2135, - label = "C/H2/NonDeC_5ring_beta6ring;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00672, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2136, - label = "C/H2/NonDeC_5ring_beta6ring;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0169, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (-1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 2137, - label = "C/H2/NonDeC_5ring_beta6ring;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00144, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", -) - -entry( - index = 3000, - label = "NH3;H_rad", - kinetics = ArrheniusEP( - A = (540000, 'cm^3/(mol*s)'), - n = 2.4, - alpha = 0, - E0 = (9.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH3 + H = NH2 + H2 (B&D #6) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "NH3;O_pri_rad", - kinetics = ArrheniusEP( - A = (5e+07, 'cm^3/(mol*s)'), - n = 1.6, - alpha = 0, - E0 = (0.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH3 + OH = NH2 + H2O (B&D #7) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "NH3;O_atom_triplet", - kinetics = ArrheniusEP( - A = (9.4e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (6.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH3 + O = NH2 + OH (B&D #8) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "NH2_rad_H;H_rad", - kinetics = ArrheniusEP( - A = (4.8e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (7.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2 + H = NH + H2 (B&D #9) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "NH2_rad_H;O_atom_triplet", - kinetics = ArrheniusEP( - A = (7e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2 + O = NH + OH (B&D #15d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "NH2_rad_H;O_pri_rad", - kinetics = ArrheniusEP( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (0.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2 + OH = NH + H2O (B&D #16b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "NH2_rad_H;NH2_rad", - kinetics = ArrheniusEP( - A = (5e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (9.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2 + NH2 = NH3 + NH (B&D #17e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "NH2_rad_H;C_methyl", - kinetics = ArrheniusEP( - A = (2.8e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (9.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3 + NH2 = CH4 + NH (B&D #21e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "CH3_rad_H;NH2_rad", - kinetics = ArrheniusEP( - A = (1.6e+06, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (7.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3 + NH2 = CH2 + NH3 (B&D #21f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "OH_rad_H;N_atom_quartet", - kinetics = ArrheniusEP( - A = (6.4e+12, 'cm^3/(mol*s)'), - n = 0.1, - alpha = 0, - E0 = (21.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N + OH = NH + O (B&D #26b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "NH_triplet_H;NH2_rad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (2.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH + NH2 = NH3 + N (B&D #27b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "NH_triplet_H;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-0.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH + OH = N + H2O (B&D #27c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "NH_triplet_H;H_rad", - kinetics = ArrheniusEP( - A = (3.5e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (1.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH + H = N + H2 (B&D #27d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "NH_triplet_H;O_atom_triplet", - kinetics = ArrheniusEP( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (3.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH + O = N + OH (B&D #27e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "NH_triplet_H;C_methyl", - kinetics = ArrheniusEP( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (5.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH + CH3 = CH4 + N (B&D #27f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeN;H_rad", - kinetics = ArrheniusEP( - A = (4.8e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (1.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H2 + H = NNH + H2 (B&D #29c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeN;O_atom_triplet", - kinetics = ArrheniusEP( - A = (3.3e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H2 + O = NNH + OH (B&D #29c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeN;O_pri_rad", - kinetics = ArrheniusEP( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H2 + OH = NNH + H2O (B&D #29c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeN;NH2_rad", - kinetics = ArrheniusEP( - A = (1.8e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (-1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H2 + NH2 = NNH + NH3 (B&D #29c4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeN;C_methyl", - kinetics = ArrheniusEP( - A = (1.6e+06, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (2.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H2 + CH3 = NNH + CH4 (B&D #29c5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeN;NH_triplet", - kinetics = ArrheniusEP( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H2 + NH = NNH + NH2 (B&D #29d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s_rad_H/H/NonDeN;O_pri_rad", - kinetics = ArrheniusEP( - A = (3e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H3 + OH = H2NN + H2O (B&D #31d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s_rad_H/H/NonDeN;C_methyl", - kinetics = ArrheniusEP( - A = (3e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H3 + CH3 = H2NN + CH4 (B&D #31e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s_rad_H/H/NonDeN;NH2_rad", - kinetics = ArrheniusEP( - A = (3e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H3 + NH2 = H2NN + NH3 (B&D #31f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeN;H_rad", - kinetics = ArrheniusEP( - A = (9.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (4.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H4 + H = N2H3 + H2 (B&D #32a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeN;H_rad", - kinetics = ArrheniusEP( - A = (4.8e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2NNHO + H = HNNHO + H2 (B&D #63b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeN;O_atom_triplet", - kinetics = ArrheniusEP( - A = (6.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (2.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H4 + O = N2H3 + OH (B&D #32b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeN;O_atom_triplet", - kinetics = ArrheniusEP( - A = (3.3e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2NNHO + O = HNNHO + OH (B&D #63c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeN;O_pri_rad", - kinetics = ArrheniusEP( - A = (4.8e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-0.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H4 + OH = N2H3 + H2O (B&D #32c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeN;O_pri_rad", - kinetics = ArrheniusEP( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2NNHO + OH = HNNHO + H2O (B&D #63d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeN;C_methyl", - kinetics = ArrheniusEP( - A = (3.3e+06, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (5.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H4 + CH3 = N2H3 + CH4 (B&D #32d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeN;C_methyl", - kinetics = ArrheniusEP( - A = (1.6e+06, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (0.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2NNHO + CH3 = HNNHO + CH4 (B&D #63e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeN;NH2_rad", - kinetics = ArrheniusEP( - A = (3.7e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (1.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H4 + NH2 = N2H3 + NH3 (B&D #32e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeN;NH2_rad", - kinetics = ArrheniusEP( - A = (1.8e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (-1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2NNHO + NH2 = HNNHO + NH3 (B&D #63f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeO;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.3e+07, 'cm^3/(mol*s)'), - n = 1.88, - alpha = 0, - E0 = (-0.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO + OH = NO + H2O (B&D #36c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeO;H_rad", - kinetics = ArrheniusEP( - A = (4.5e+11, 'cm^3/(mol*s)'), - n = 0.72, - alpha = 0, - E0 = (0.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO + H = H2 + NO (B&D #36d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeO;O_atom_triplet", - kinetics = ArrheniusEP( - A = (4.5e+11, 'cm^3/(mol*s)'), - n = 0.72, - alpha = 0, - E0 = (0.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO + O = OH + NO (B&D #36e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeO;NH2_rad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (-1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO + NH2 = NH3 + NO (B&D #36f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeO;O2b", - kinetics = ArrheniusEP( - A = (2e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (15.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO + O2 = NO + HO2 (B&D #36h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeO;C_methyl", - kinetics = ArrheniusEP( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (0.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO + CH3 = NO + CH4 (B&D #36i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/OneDeN;H_rad", - kinetics = ArrheniusEP( - A = (2e+08, 'cm^3/(mol*s)'), - n = 1.55, - alpha = 0, - E0 = (6.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HONO + H = H2 + NO2 (B&D #40b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/OneDeN;O_atom_triplet", - kinetics = ArrheniusEP( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (3.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HONO + O = OH + NO2 (B&D #40c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/OneDeN;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HONO + OH = H2O + NO2 (B&D #40d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/OneDeN;C_methyl", - kinetics = ArrheniusEP( - A = (810000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HONO + CH3 = NO2 + CH4 (B&D #40e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/OneDeN;NH2_rad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (1.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HONO + NH2 = NO2 + NH3 (B&D #40f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N5dc/H/NonDeOO;H_rad", - kinetics = ArrheniusEP( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (4.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO2 + H = H2 + NO2 (B&D #41a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N5dc/H/NonDeOO;O_atom_triplet", - kinetics = ArrheniusEP( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (2.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO2 + O = OH + NO2 (B&D #41b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N5dc/H/NonDeOO;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-0.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO2 + OH = H2O + NO2 (B&D #41c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N5dc/H/NonDeOO;C_methyl", - kinetics = ArrheniusEP( - A = (810000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (4.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO2 + CH3 = NO2 + CH4 (B&D #41d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N5dc/H/NonDeOO;NH2_rad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (0.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO2 + NH2 = NH3 + NO2 (B&D #41e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Ct/H/NonDeN;O_pri_rad", - kinetics = ArrheniusEP( - A = (3.9e+06, 'cm^3/(mol*s)'), - n = 1.83, - alpha = 0, - E0 = (10.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HCN + OH = CN + H2O (B&D #42a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Ct/H/NonDeN;O_atom_triplet", - kinetics = ArrheniusEP( - A = (4.2e+10, 'cm^3/(mol*s)'), - n = 1.83, - alpha = 0, - E0 = (20.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HCN + O = CN + OH (B&D #42c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "H2;Ct_rad/N", - kinetics = ArrheniusEP( - A = (3.6e+08, 'cm^3/(mol*s)'), - n = 1.55, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CN + H2 = HCN + H (B&D #44a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O_pri;Ct_rad/N", - kinetics = ArrheniusEP( - A = (7.8e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (7.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CN + H2O = HCN + OH (B&D #44b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "C_methane;Ct_rad/N", - kinetics = ArrheniusEP( - A = (120000, 'cm^3/(mol*s)'), - n = 2.64, - alpha = 0, - E0 = (-0.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CN + CH4 = HCN + CH3 (B&D #44i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "NH3;Ct_rad/N", - kinetics = ArrheniusEP( - A = (9.2e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (-0.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CN + NH3 = HCN + NH2 (B&D #44j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeC;H_rad", - kinetics = ArrheniusEP( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (7.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CNH + H = H2CN + H2 (B&D #48a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeC;O_atom_triplet", - kinetics = ArrheniusEP( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (4.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CNH + O = H2CN + OH (B&D #48a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeC;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-0.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CNH + OH = H2CN + H2O (B&D #48a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeC;C_methyl", - kinetics = ArrheniusEP( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (7.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CNH + CH3 = H2CN + CH4 (B&D #48a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/NonDeC;NH2_rad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (4.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CNH + NH2 = H2CN + NH3 (B&D #48a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cd/H2/NonDeN;H_rad", - kinetics = ArrheniusEP( - A = (3e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (6.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CNH + H = HCNH + H2 (B&D #48b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cd/H2/NonDeN;O_atom_triplet", - kinetics = ArrheniusEP( - A = (2.2e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CNH + O = HCNH + OH (B&D #48b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cd/H2/NonDeN;O_pri_rad", - kinetics = ArrheniusEP( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (0.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CNH + OH = HCNH + H2O (B&D #48b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cd/H2/NonDeN;C_methyl", - kinetics = ArrheniusEP( - A = (530000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (9.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CNH + CH3 = HCNH + CH4 (B&D #48b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cd/H2/NonDeN;NH2_rad", - kinetics = ArrheniusEP( - A = (1.8e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (6.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CNH + NH2 = HCNH + NH3 (B&D #48b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cs/H3/NonDeN;H_rad", - kinetics = ArrheniusEP( - A = (5.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (5.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NH2 + H = CH2NH2 + H2 (B&D #51a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cs/H3/NonDeN;O_atom_triplet", - kinetics = ArrheniusEP( - A = (4e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NH2 + O = CH2NH2 + OH (B&D #51a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cs/H3/NonDeN;O_pri_rad", - kinetics = ArrheniusEP( - A = (3.6e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (0.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH2NH2 + H2O (B&D #51a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cs/H3/NonDeN;C_methyl", - kinetics = ArrheniusEP( - A = (1.5e+06, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (9.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH2NH2 + CH4 (B&D #51a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cs/H3/NonDeN;NH2_rad", - kinetics = ArrheniusEP( - A = (2.8e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (5.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH2NH2 + NH3 (B&D #51a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeC;H_rad", - kinetics = ArrheniusEP( - A = (4.8e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (9.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NH2 + H = CH3NH + H2 (B&D #51b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeC;O_atom_triplet", - kinetics = ArrheniusEP( - A = (3.3e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (6.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NH2 + O = CH3NH + OH (B&D #51b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeC;O_pri_rad", - kinetics = ArrheniusEP( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (0.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH3NH + H2O (B&D #51b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeC;C_methyl", - kinetics = ArrheniusEP( - A = (1.6e+06, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (8.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH3NH + CH4 (B&D #51b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeC;NH2_rad", - kinetics = ArrheniusEP( - A = (1.8e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (7.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH3NH + NH3 (B&D #51b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "H2;N3d_rad/OneDeCdd_O", - kinetics = ArrheniusEP( - A = (760, 'cm^3/(mol*s)'), - n = 3, - alpha = 0, - E0 = (3.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NCO + H2 = HNCO + H (B&D #53c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "C_methane;N3d_rad/OneDeCdd_O", - kinetics = ArrheniusEP( - A = (9.8e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (8.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NCO + CH4 = HNCO + CH3 (B&D #53i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "NH3;N3d_rad/OneDeCdd_O", - kinetics = ArrheniusEP( - A = (28000, 'cm^3/(mol*s)'), - n = 2.48, - alpha = 0, - E0 = (0.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NCO + NH3 = HNCO + NH2 (B&D #53j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/OneDeC;H_rad", - kinetics = ArrheniusEP( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (6.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HOCN + H = H2 + NCO (B&D #55d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/OneDeC;O_atom_triplet", - kinetics = ArrheniusEP( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (4.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HOCN + O = OH + NCO (B&D #55e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/OneDeC;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-0.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HOCN + OH = H2O + NCO (B&D #55f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/OneDeC;C_methyl", - kinetics = ArrheniusEP( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (6.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HOCN + CH3 = CH4 + NCO (B&D #55g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/OneDeC;NH2_rad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (3.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HOCN + NH2 = NH3 + NCO (B&D #55h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/CddO;O_pri_rad", - kinetics = ArrheniusEP( - A = (5.2e+10, 'cm^3/(mol*s)'), - n = -0.03, - alpha = 0, - E0 = (17.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNCO + OH = NCO + H2O (B&D #56d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/CddO;O_pri_rad", - kinetics = ArrheniusEP( - A = (3.6e+07, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNCO + OH = NCO + H2O (B&D #56g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/CddO;H_rad", - kinetics = ArrheniusEP( - A = (180000, 'cm^3/(mol*s)'), - n = 2.4, - alpha = 0, - E0 = (9.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNCO + H = NCO + H2 (B&D #56e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/CddO;O_atom_triplet", - kinetics = ArrheniusEP( - A = (3.1e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (6.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNCO + O = NCO + OH (B&D #56f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/CddO;C_methyl", - kinetics = ArrheniusEP( - A = (1e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (9.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNCO + CH3 = NCO + CH4 (B&D #56h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3d/H/CddO;NH2_rad", - kinetics = ArrheniusEP( - A = (1e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (8.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNCO + NH2 = NCO + NH3 (B&D #56i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cs/H2/OneDeN;O_atom_triplet", - kinetics = ArrheniusEP( - A = (3.3e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH2NO + O = HCNO + OH (B&D #57d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cs/H3/OneDeN;H_rad", - kinetics = ArrheniusEP( - A = (4.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (0.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NO + H = CH2NO + H2 (B&D #58a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cs/H3/OneDeN;O_atom_triplet", - kinetics = ArrheniusEP( - A = (3.3e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (3.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NO + O = CH2NO + OH (B&D #58b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cs/H3/OneDeN;O_pri_rad", - kinetics = ArrheniusEP( - A = (3.6e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NO + OH = CH2NO + H2O (B&D #58c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cs/H3/OneDeN;C_methyl", - kinetics = ArrheniusEP( - A = (790000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (5.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NO + CH3 = CH2NO + CH4 (B&D #58d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "Cs/H3/OneDeN;NH2_rad", - kinetics = ArrheniusEP( - A = (2.8e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (1.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH3NO + NH2 = CH2NO + NH3 (B&D #58e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeO;H_rad", - kinetics = ArrheniusEP( - A = (4.8e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (6.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2OH + H = HNOH + H2 (B&D #61b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeO;O_atom_triplet", - kinetics = ArrheniusEP( - A = (3.3e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (3.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2OH + O = HNOH + OH (B&D #61c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeO;O_pri_rad", - kinetics = ArrheniusEP( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-0.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2OH + OH = HNOH + H2O (B&D #61d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeO;C_methyl", - kinetics = ArrheniusEP( - A = (1.6e+06, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (6.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2OH + CH3 = HNOH + CH4 (B&D #61e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeO;NH2_rad", - kinetics = ArrheniusEP( - A = (1.8e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (3.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2OH + NH2 = HNOH + NH3 (B&D #61f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeO;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (29000, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (9.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2OH + HO2 = HNOH + H2O2 (B&D #61g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/NonDeN;H_rad", - kinetics = ArrheniusEP( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (5.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2OH + H = NH2O + H2 (B&D #61b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/NonDeN;O_atom_triplet", - kinetics = ArrheniusEP( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (3.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2OH + O = NH2O + OH (B&D #61c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/NonDeN;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2OH + OH = NH2O + H2O (B&D #61d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/NonDeN;C_methyl", - kinetics = ArrheniusEP( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (5.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2OH + CH3 = NH2O + CH4 (B&D #61e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/NonDeN;NH2_rad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (1.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2OH + NH2 = NH2O + NH3 (B&D #61f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "O/H/NonDeN;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (14000, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (6.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2OH + HO2 = NH2O + H2O2 (B&D #61g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/OneDeN;H_rad", - kinetics = ArrheniusEP( - A = (4.8e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (7.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2NO + H = HNNO + H2 (B&D #62b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/OneDeN;O_atom_triplet", - kinetics = ArrheniusEP( - A = (3.3e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2NO + O = HNNO + OH (B&D #62c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/OneDeN;O_pri_rad", - kinetics = ArrheniusEP( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-0.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2NO + OH = HNNO + H2O (B&D #62d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/OneDeN;C_methyl", - kinetics = ArrheniusEP( - A = (1.6e+06, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (7.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2NO + CH3 = HNNO + CH4 (B&D #62e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/OneDeN;NH2_rad", - kinetics = ArrheniusEP( - A = (1.8e+06, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (4.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2NO + NH2 = HNNO + NH3 (B&D #62f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/OneDeN;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (29000, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (12.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: NH2NO + HO2 = HNNO + H2O2 (B&D #62g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N3s/H2/NonDeN;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (29000, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2NNHO + HO2 = HNNHO + H2O2 (B&D #63g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3021, - label = "C/H2/NonDeC_5ring_fused6_1;O_pri_rad", - kinetics = ArrheniusEP( - A = (86100, 'cm^3/(mol*s)'), - n = 2.38, - alpha = 0, - E0 = (-1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", -) - -entry( - index = 3022, - label = "C/H/Cs3_5ring_fused6;O_pri_rad", - kinetics = ArrheniusEP( - A = (278000, 'cm^3/(mol*s)'), - n = 2.38, - alpha = 0, - E0 = (-1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", -) - -entry( - index = 3023, - label = "C/H2/NonDeC_5ring_fused6_2;O_pri_rad", - kinetics = ArrheniusEP( - A = (84400, 'cm^3/(mol*s)'), - n = 2.38, - alpha = 0, - E0 = (-0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", -) - -entry( - index = 3024, - label = "C/H/Cs3_5ring_adj5;O_pri_rad", - kinetics = ArrheniusEP( - A = (56700, 'cm^3/(mol*s)'), - n = 2.38, - alpha = 0, - E0 = (-2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", -) - -entry( - index = 3025, - label = "C/H2/NonDeC_5ring_alpha6ring;O_pri_rad", - kinetics = ArrheniusEP( - A = (68800, 'cm^3/(mol*s)'), - n = 2.38, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", -) - -entry( - index = 3026, - label = "C/H2/NonDeC_5ring_beta6ring;O_pri_rad", - kinetics = ArrheniusEP( - A = (151000, 'cm^3/(mol*s)'), - n = 2.38, - alpha = 0, - E0 = (-1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", -) - -entry( - index = 3030, - label = "C/H2/NonDeC_5ring_fused6_1;H_rad", - kinetics = ArrheniusEP( - A = (2870, 'cm^3/(mol*s)'), - n = 3.02, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", -) - -entry( - index = 3031, - label = "C/H/Cs3_5ring_fused6;H_rad", - kinetics = ArrheniusEP( - A = (4520, 'cm^3/(mol*s)'), - n = 3.02, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", -) - -entry( - index = 3032, - label = "C/H2/NonDeC_5ring_fused6_2;H_rad", - kinetics = ArrheniusEP( - A = (3180, 'cm^3/(mol*s)'), - n = 3.02, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", -) - -entry( - index = 3033, - label = "C/H/Cs3_5ring_adj5;H_rad", - kinetics = ArrheniusEP( - A = (3840, 'cm^3/(mol*s)'), - n = 3.02, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", -) - -entry( - index = 3034, - label = "C/H2/NonDeC_5ring_alpha6ring;H_rad", - kinetics = ArrheniusEP( - A = (2220, 'cm^3/(mol*s)'), - n = 3.02, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", -) - -entry( - index = 3035, - label = "C/H2/NonDeC_5ring_beta6ring;H_rad", - kinetics = ArrheniusEP( - A = (4020, 'cm^3/(mol*s)'), - n = 3.02, - alpha = 0, - E0 = (4.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", -) - -entry( - index = 3040, - label = "C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_1", - kinetics = ArrheniusEP( - A = (0.000814, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK""", -) - -entry( - index = 3041, - label = "C/H3/Cd;C_rad/Cs3_5ring_adj5", - kinetics = ArrheniusEP( - A = (0.000441, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK""", -) - -entry( - index = 3042, - label = "C/H3/Cd;C_rad/H/NonDeC_5ring_alpha6ring", - kinetics = ArrheniusEP( - A = (0.000316, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK""", -) - -entry( - index = 3043, - label = "C/H3/Cd;C_rad/H/NonDeC_5ring_beta6ring", - kinetics = ArrheniusEP( - A = (9.67e-05, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (7.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK""", -) - -entry( - index = 3044, - label = "C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_2", - kinetics = ArrheniusEP( - A = (0.000441, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK""", -) - -entry( - index = 3045, - label = "C/H3/Cd;C_rad/Cs3_5ring_fused6", - kinetics = ArrheniusEP( - A = (0.000441, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK""", -) - -entry( - index = 3046, - label = "C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_1", - kinetics = ArrheniusEP( - A = (0.000814, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Estimated value""", -) - -entry( - index = 3047, - label = "C/H2/CdCd;C_rad/Cs3_5ring_adj5", - kinetics = ArrheniusEP( - A = (0.000441, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Estimated value""", -) - -entry( - index = 3048, - label = "C/H2/CdCd;C_rad/H/NonDeC_5ring_alpha6ring", - kinetics = ArrheniusEP( - A = (0.000316, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Estimated value""", -) - -entry( - index = 3049, - label = "C/H2/CdCd;C_rad/H/NonDeC_5ring_beta6ring", - kinetics = ArrheniusEP( - A = (9.67e-05, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (7.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Estimated value""", -) - -entry( - index = 3050, - label = "C/H2/CdCd;C_rad/Cs3_5ring_fused6", - kinetics = ArrheniusEP( - A = (0.000441, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Estimated value""", -) - -entry( - index = 3050, - label = "C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_2", - kinetics = ArrheniusEP( - A = (0.000441, 'cm^3/(mol*s)'), - n = 4.24, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Estimated value""", -) - -entry( - index = 3064, - label = "C/H3/Cs\H\Cs\O;H_rad", - kinetics = ArrheniusEP( - A = (1.89e+06, 'cm^3/(mol*s)'), - n = 2.21, - alpha = 0, - E0 = (7.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", -) - -entry( - index = 3065, - label = "C/H/Cs2O;H_rad", - kinetics = ArrheniusEP( - A = (414000, 'cm^3/(mol*s)'), - n = 2.34, - alpha = 0, - E0 = (2.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", -) - -entry( - index = 3066, - label = "C/H3/Cs\H\Cs\O;C_methyl", - kinetics = ArrheniusEP( - A = (0.473, 'cm^3/(mol*s)'), - n = 3.6, - alpha = 0, - E0 = (11.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", -) - -entry( - index = 3067, - label = "C/H/Cs2O;C_methyl", - kinetics = ArrheniusEP( - A = (0.389, 'cm^3/(mol*s)'), - n = 3.53, - alpha = 0, - E0 = (4.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", -) - -entry( - index = 3068, - label = "C/H2/CdCs;H_rad", - kinetics = ArrheniusEP( - A = (22500, 'cm^3/(mol*s)'), - n = 2.67, - alpha = 0, - E0 = (3.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", -) - -entry( - index = 3069, - label = "C/H2/CdCs;C_methyl", - kinetics = ArrheniusEP( - A = (0.102, 'cm^3/(mol*s)'), - n = 3.99, - alpha = 0, - E0 = (6.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", -) - -entry( - index = 3070, - label = "C/H3/Cd\H_Cd\H2;H_rad", - kinetics = ArrheniusEP( - A = (1120, 'cm^3/(mol*s)'), - n = 3.14, - alpha = 0, - E0 = (4.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""same as rule 3072. ref: doi: 10.1021/ie1005349""", -) - -entry( - index = 3071, - label = "C/H3/Cd\H_Cd\H\Cs;H_rad", - kinetics = ArrheniusEP( - A = (1120, 'cm^3/(mol*s)'), - n = 3.14, - alpha = 0, - E0 = (4.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", -) - -entry( - index = 3072, - label = "C/H3/Cd\H_Cd\H2;C_methyl", - kinetics = ArrheniusEP( - A = (0.024, 'cm^3/(mol*s)'), - n = 4.25, - alpha = 0, - E0 = (7.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""same as rule 3072. ref: doi: 10.1021/ie1005349""", -) - -entry( - index = 3073, - label = "C/H3/Cd\H_Cd\H\Cs;C_methyl", - kinetics = ArrheniusEP( - A = (0.024, 'cm^3/(mol*s)'), - n = 4.25, - alpha = 0, - E0 = (7.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", -) - -entry( - index = 3074, - label = "C/H3/Cd\Cs_Cd\H2;H_rad", - kinetics = ArrheniusEP( - A = (838, 'cm^3/(mol*s)'), - n = 3.18, - alpha = 0, - E0 = (4.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", -) - -entry( - index = 3075, - label = "C/H3/Cd\Cs_Cd\H2;C_methyl", - kinetics = ArrheniusEP( - A = (0.0198, 'cm^3/(mol*s)'), - n = 4.26, - alpha = 0, - E0 = (7.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", -) - -entry( - index = 3076, - label = "Cd/H/NonDeC;H_rad", - kinetics = ArrheniusEP( - A = (0.386, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 3077, - label = "Cd/H/NonDeC;C_methyl", - kinetics = ArrheniusEP( - A = (0.00915, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 3078, - label = "Cd/H/NonDeC;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00128, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 3079, - label = "Cd/H/NonDeC;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00148, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 3080, - label = "Cd/H/NonDeC;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00148, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 3081, - label = "C/H2/CsO;O_pri_rad", - kinetics = ArrheniusEP( - A = (2.16e+06, 'cm^3/(mol*s)'), - n = 2.002, - alpha = 0, - E0 = (-0.113, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", -) - -entry( - index = 3083, - label = "C/H/Cs2/Cs\O;O_pri_rad", - kinetics = ArrheniusEP( - A = (34760, 'cm^3/(mol*s)'), - n = 2.458, - alpha = 0, - E0 = (-0.155, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", -) - -entry( - index = 3085, - label = "C/H3/Cs;O_pri_rad", - kinetics = ArrheniusEP( - A = (2.3e+08, 'cm^3/(mol*s)'), - n = 1.225, - alpha = 0, - E0 = (-0.467, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", -) - -entry( - index = 3087, - label = "O/H/NonDeC;O_pri_rad", - kinetics = ArrheniusEP( - A = (33500, 'cm^3/(mol*s)'), - n = 2.378, - alpha = 0, - E0 = (-0.881, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", -) - -entry( - index = 3088, - label = "O/H/NonDeC;H_rad", - kinetics = ArrheniusEP( - A = (0.293, 'cm^3/(mol*s)'), - n = 4.14, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, -) - -entry( - index = 3090, - label = "C/H2/CsO;H_rad", - kinetics = ArrheniusEP( - A = (2610, 'cm^3/(mol*s)'), - n = 3.04, - alpha = 0, - E0 = (2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, -) - -entry( - index = 3092, - label = "C/H/Cs2/Cs\O;H_rad", - kinetics = ArrheniusEP( - A = (5760, 'cm^3/(mol*s)'), - n = 3.02, - alpha = 0, - E0 = (3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, -) - -entry( - index = 3094, - label = "C/H3/Cs;H_rad", - kinetics = ArrheniusEP( - A = (1030, 'cm^3/(mol*s)'), - n = 3.24, - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, -) - -entry( - index = 3095, - label = "C/H3/Cs;C_methyl", - kinetics = ArrheniusEP( - A = (7.48e-06, 'cm^3/(mol*s)'), - n = 4.99, - alpha = 0, - E0 = (8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", -) - -entry( - index = 3097, - label = "C/H/Cs2/Cs\O;C_methyl", - kinetics = ArrheniusEP( - A = (0.0146, 'cm^3/(mol*s)'), - n = 4.47, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", -) - -entry( - index = 3098, - label = "C/H/Cs2/Cs\Cs|O;C_methyl", - kinetics = ArrheniusEP( - A = (0.0719, 'cm^3/(mol*s)'), - n = 3.96, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = -u""" -Value for ipentanol, x3 lower mainly because of gamma O restricting rotation of abstracting methyl -""", -) - -entry( - index = 3099, - label = "C/H2/CsO;C_methyl", - kinetics = ArrheniusEP( - A = (0.00124, 'cm^3/(mol*s)'), - n = 4.44, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", -) - -entry( - index = 3101, - label = "O/H/NonDeC;C_methyl", - kinetics = ArrheniusEP( - A = (0.00297, 'cm^3/(mol*s)'), - n = 4.35, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", -) - -entry( - index = 3102, - label = "C/H3/Cs;Cd_Cd\H2_pri_rad", - kinetics = ArrheniusEP( - A = (0.00018, 'cm^3/(mol*s)'), - n = 4.55, - alpha = 0, - E0 = (3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", -) - -entry( - index = 3104, - label = "C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad", - kinetics = ArrheniusEP( - A = (0.027, 'cm^3/(mol*s)'), - n = 3.9, - alpha = 0, - E0 = (0.684, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", -) - -entry( - index = 3106, - label = "C/H2/CsO;Cd_Cd\H2_pri_rad", - kinetics = ArrheniusEP( - A = (0.026, 'cm^3/(mol*s)'), - n = 3.9, - alpha = 0, - E0 = (0.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", -) - -entry( - index = 3108, - label = "C/H3/Cs;O_atom_triplet", - kinetics = ArrheniusEP( - A = (323, 'cm^3/(mol*s)'), - n = 3.23, - alpha = 0, - E0 = (4.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""C2H5OH+O=OH+CH2CH2OH""", - longDesc = -u""" -iBuOH+O SSM estimates -Values for -alpha,-gamma,-O come from C2H5OH+O TST calculations: -C. W. Wu, Y. P. Lee, S. C. Xu, M. C. Lin, J. Phys. Chem. A 111 (2007) 6693-6703. //! C. W. Wu, Y. P. Lee, S. C. Xu, M. C. Lin, J. Phys. Chem. A 111 (2007) 6693-6703. --alpha is 2*k(C2H5OH+O=OH+CH2CH2OH) -""", -) - -entry( - index = 3110, - label = "C/H/Cs2/Cs\O;O_atom_triplet", - kinetics = ArrheniusEP( - A = (78000, 'cm^3/(mol*s)'), - n = 2.5, - alpha = 0, - E0 = (1.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""iso-butane + O = OH + tert-C4H9""", -) - -entry( - index = 3112, - label = "C/H2/Cs\Cs2/O;O_atom_triplet", - kinetics = ArrheniusEP( - A = (72500, 'cm^3/(mol*s)'), - n = 2.47, - alpha = 0, - E0 = (0.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""C2H5OH+O=OH+CH3CHOH""", -) - -entry( - index = 3114, - label = "O/H/NonDeC;O_atom_triplet", - kinetics = ArrheniusEP( - A = (0.00146, 'cm^3/(mol*s)'), - n = 4.73, - alpha = 0, - E0 = (1.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""C2H5OH+O=OH+CH3CH2O""", -) - -entry( - index = 3115, - label = "H2O2;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (1.5, 'cm^3/(mol*s)'), - n = 3.28, - alpha = 0, - E0 = (1.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", -) - -entry( - index = 3117, - label = "H2O2;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (1.5, 'cm^3/(mol*s)'), - n = 3.28, - alpha = 0, - E0 = (1.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""same as 3116""", -) - -entry( - index = 3119, - label = "H2O2;C_rad/Cs2/Cs\O", - kinetics = ArrheniusEP( - A = (1.455, 'cm^3/(mol*s)'), - n = 3.31, - alpha = 0, - E0 = (1.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", -) - -entry( - index = 3121, - label = "H2O2;C_rad/H/CsO", - kinetics = ArrheniusEP( - A = (28.5, 'cm^3/(mol*s)'), - n = 3.04, - alpha = 0, - E0 = (1.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", -) - -entry( - index = 3122, - label = "O/H/NonDeC;O_pri_rad", - kinetics = ArrheniusEP( - A = (0.0395, 'cm^3/(mol*s)'), - n = 4.19, - alpha = 0, - E0 = (-2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = -u""" -Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G -doi: 10.1021/jp310910f -""", -) - -entry( - index = 3123, - label = "C/H2/CsO;O_pri_rad", - kinetics = ArrheniusEP( - A = (21550, 'cm^3/(mol*s)'), - n = 2.6, - alpha = 0, - E0 = (-1.738, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = -u""" -Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G -doi: 10.1021/jp310910f -""", -) - -entry( - index = 3124, - label = "C/H2/Cs/Cs\O;O_atom_triplet", - kinetics = ArrheniusEP( - A = (84.5, 'cm^3/(mol*s)'), - n = 3.43, - alpha = 0, - E0 = (1.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, -) - -entry( - index = 3124, - label = "C/H2/Cs/Cs\O;O_pri_rad", - kinetics = ArrheniusEP( - A = (14.35, 'cm^3/(mol*s)'), - n = 3.42, - alpha = 0, - E0 = (-1.255, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = -u""" -Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G -doi: 10.1021/jp310910f -""", -) - -entry( - index = 3125, - label = "C/H2/Cs/Cs\Cs|O;O_pri_rad", - kinetics = ArrheniusEP( - A = (13, 'cm^3/(mol*s)'), - n = 3.44, - alpha = 0, - E0 = (-2.442, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = -u""" -Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G -doi: 10.1021/jp310910f -""", -) - -entry( - index = 3125, - label = "C/H2/Cs/Cs\Cs|O;O_atom_triplet", - kinetics = ArrheniusEP( - A = (84.5, 'cm^3/(mol*s)'), - n = 3.43, - alpha = 0, - E0 = (1.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, -) - -entry( - index = 3126, - label = "C/H3/Cs;O_pri_rad", - kinetics = ArrheniusEP( - A = (4.77e+08, 'cm^3/(mol*s)'), - n = 1.152, - alpha = 0, - E0 = (2.68, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", -) - -entry( - index = 4000, - label = "H2;H_rad", - kinetics = ArrheniusEP( - A = (0.472, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4001, - label = "H2;C_methyl", - kinetics = ArrheniusEP( - A = (0.0112, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4002, - label = "H2;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00192, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4003, - label = "H2;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00271, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4004, - label = "H2;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00332, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4005, - label = "H2;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0303, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4006, - label = "H2;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.0229, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4007, - label = "H2;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00435, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4008, - label = "H2;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0914, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (30.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4009, - label = "H2;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.005, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (30.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4010, - label = "H2;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0155, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4011, - label = "H2;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00621, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4012, - label = "H2;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.00285, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4013, - label = "H2;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.0278, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4014, - label = "H2;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.00136, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4015, - label = "H2;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0281, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4016, - label = "H2;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.0145, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4017, - label = "H2;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.000865, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4018, - label = "H2;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0121, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4019, - label = "H2;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00832, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4020, - label = "H2;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00557, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4021, - label = "H2;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0154, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4022, - label = "H2;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0343, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4023, - label = "H2;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00131, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4023, - label = "H2;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00448, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4024, - label = "H2;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.0153, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4025, - label = "H2;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.0108, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4026, - label = "H2;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0366, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4027, - label = "H2;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0694, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (26.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4028, - label = "H2;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.039, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (29.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4029, - label = "H2;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0288, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4030, - label = "H2;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0482, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4031, - label = "H2;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0724, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4032, - label = "H2;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.0113, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4033, - label = "H2;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.569, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (33.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4034, - label = "H2;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.184, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (34.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4035, - label = "H2;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0367, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4036, - label = "H2;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.0176, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4037, - label = "H2;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.0173, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4038, - label = "H2;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00763, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4039, - label = "H2;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0416, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4040, - label = "H2;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0323, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4041, - label = "H2;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0496, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4042, - label = "H2;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0174, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4043, - label = "H2;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0487, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 1, - E0 = (20.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4044, - label = "C_methane;H_rad", - kinetics = ArrheniusEP( - A = (0.219, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4045, - label = "C_methane;C_methyl", - kinetics = ArrheniusEP( - A = (0.00518, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4046, - label = "C_methane;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000889, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4047, - label = "C_methane;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00125, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4048, - label = "C_methane;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00154, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4049, - label = "C_methane;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.014, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4050, - label = "C_methane;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.0106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4051, - label = "C_methane;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00201, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4052, - label = "C_methane;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0423, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (33.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4053, - label = "C_methane;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00231, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (33.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4054, - label = "C_methane;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00716, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4055, - label = "C_methane;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00287, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4056, - label = "C_methane;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.00132, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4057, - label = "C_methane;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.0128, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4058, - label = "C_methane;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000631, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (28.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4059, - label = "C_methane;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.013, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4060, - label = "C_methane;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00669, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4061, - label = "C_methane;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.0004, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4062, - label = "C_methane;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00559, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4063, - label = "C_methane;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00385, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4064, - label = "C_methane;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00258, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4065, - label = "C_methane;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00711, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4066, - label = "C_methane;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0159, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4067, - label = "C_methane;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00207, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4068, - label = "C_methane;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000605, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4068, - label = "C_methane;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00708, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4069, - label = "C_methane;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00501, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4070, - label = "C_methane;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0169, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (26.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4071, - label = "C_methane;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0321, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (29.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4072, - label = "C_methane;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.0181, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (31.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4073, - label = "C_methane;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0133, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4074, - label = "C_methane;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0223, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4075, - label = "C_methane;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0335, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (26.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4076, - label = "C_methane;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.00525, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (26.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4077, - label = "C_methane;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.263, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (36.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4078, - label = "C_methane;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.0853, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (37.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4079, - label = "C_methane;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.017, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4080, - label = "C_methane;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00815, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4081, - label = "C_methane;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00803, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4082, - label = "C_methane;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00353, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4083, - label = "C_methane;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0192, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4084, - label = "C_methane;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.015, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4085, - label = "C_methane;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0229, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4086, - label = "C_methane;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00806, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4087, - label = "C_methane;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0225, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4088, - label = "C/H3/Cs;H_rad", - kinetics = ArrheniusEP( - A = (0.277, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4089, - label = "C/H3/Cs;C_methyl", - kinetics = ArrheniusEP( - A = (0.00656, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4090, - label = "C/H3/Cs;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00092, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4091, - label = "C/H3/Cs;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4092, - label = "C/H3/Cs;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4093, - label = "C/H3/Cs;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0146, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4094, - label = "C/H3/Cs;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.009, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4095, - label = "C/H3/Cs;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.0014, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4096, - label = "C/H3/Cs;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0361, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (28.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4097, - label = "C/H3/Cs;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00161, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (28.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4098, - label = "C/H3/Cs;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00744, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4099, - label = "C/H3/Cs;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00244, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4100, - label = "C/H3/Cs;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000915, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4101, - label = "C/H3/Cs;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.011, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4102, - label = "C/H3/Cs;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.00044, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4103, - label = "C/H3/Cs;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0135, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4104, - label = "C/H3/Cs;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00568, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4105, - label = "C/H3/Cs;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.000278, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4106, - label = "C/H3/Cs;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00708, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4107, - label = "C/H3/Cs;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00398, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4108, - label = "C/H3/Cs;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00327, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4109, - label = "C/H3/Cs;Cb_rad", - kinetics = ArrheniusEP( - A = (0.009, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4110, - label = "C/H3/Cs;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000767, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4111, - label = "C/H3/Cs;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00253, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4112, - label = "C/H3/Cs;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0165, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4112, - label = "C/H3/Cs;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00706, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4113, - label = "C/H3/Cs;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00408, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4114, - label = "C/H3/Cs;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0147, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4115, - label = "C/H3/Cs;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0227, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4116, - label = "C/H3/Cs;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.0104, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4117, - label = "C/H3/Cs;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0115, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4118, - label = "C/H3/Cs;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0283, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4119, - label = "C/H3/Cs;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0336, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4120, - label = "C/H3/Cs;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.0043, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4121, - label = "C/H3/Cs;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.22, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (31.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4122, - label = "C/H3/Cs;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.0582, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (32.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4123, - label = "C/H3/Cs;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.017, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4124, - label = "C/H3/Cs;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00667, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4125, - label = "C/H3/Cs;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00804, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4126, - label = "C/H3/Cs;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00289, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4127, - label = "C/H3/Cs;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0244, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4128, - label = "C/H3/Cs;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0155, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4129, - label = "C/H3/Cs;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.028, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4130, - label = "C/H3/Cs;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0102, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4131, - label = "C/H3/Cs;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0286, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4132, - label = "C/H2/NonDeC;H_rad", - kinetics = ArrheniusEP( - A = (0.339, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4133, - label = "C/H2/NonDeC;C_methyl", - kinetics = ArrheniusEP( - A = (0.00803, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4134, - label = "C/H2/NonDeC;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00092, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4135, - label = "C/H2/NonDeC;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000865, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4136, - label = "C/H2/NonDeC;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000708, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4137, - label = "C/H2/NonDeC;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0146, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4138, - label = "C/H2/NonDeC;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00738, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4139, - label = "C/H2/NonDeC;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000935, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4140, - label = "C/H2/NonDeC;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0297, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4141, - label = "C/H2/NonDeC;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00108, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4142, - label = "C/H2/NonDeC;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00747, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4143, - label = "C/H2/NonDeC;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.002, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4144, - label = "C/H2/NonDeC;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000613, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4145, - label = "C/H2/NonDeC;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00902, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4146, - label = "C/H2/NonDeC;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000296, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4147, - label = "C/H2/NonDeC;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0136, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4148, - label = "C/H2/NonDeC;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00466, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4149, - label = "C/H2/NonDeC;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.000186, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4150, - label = "C/H2/NonDeC;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00866, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4151, - label = "C/H2/NonDeC;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00398, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4152, - label = "C/H2/NonDeC;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.004, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4153, - label = "C/H2/NonDeC;Cb_rad", - kinetics = ArrheniusEP( - A = (0.011, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4154, - label = "C/H2/NonDeC;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000939, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4155, - label = "C/H2/NonDeC;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00298, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4156, - label = "C/H2/NonDeC;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00681, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4157, - label = "C/H2/NonDeC;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0166, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4157, - label = "C/H2/NonDeC;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00321, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4158, - label = "C/H2/NonDeC;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0123, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4159, - label = "C/H2/NonDeC;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0155, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4160, - label = "C/H2/NonDeC;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.00582, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4161, - label = "C/H2/NonDeC;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.00965, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4162, - label = "C/H2/NonDeC;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0346, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4163, - label = "C/H2/NonDeC;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0325, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4164, - label = "C/H2/NonDeC;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.0034, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4165, - label = "C/H2/NonDeC;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.177, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4166, - label = "C/H2/NonDeC;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.0383, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (28.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4167, - label = "C/H2/NonDeC;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0165, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4168, - label = "C/H2/NonDeC;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00528, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4169, - label = "C/H2/NonDeC;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00778, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4170, - label = "C/H2/NonDeC;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00229, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4171, - label = "C/H2/NonDeC;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0298, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4172, - label = "C/H2/NonDeC;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0155, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4173, - label = "C/H2/NonDeC;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.033, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4174, - label = "C/H2/NonDeC;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0125, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4175, - label = "C/H2/NonDeC;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.035, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4176, - label = "C/H/Cs3;H_rad", - kinetics = ArrheniusEP( - A = (0.476, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4177, - label = "C/H/Cs3;C_methyl", - kinetics = ArrheniusEP( - A = (0.0113, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4178, - label = "C/H/Cs3;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4179, - label = "C/H/Cs3;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000811, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4180, - label = "C/H/Cs3;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000542, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4181, - label = "C/H/Cs3;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0169, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4182, - label = "C/H/Cs3;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00695, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4183, - label = "C/H/Cs3;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000719, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4184, - label = "C/H/Cs3;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0281, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4185, - label = "C/H/Cs3;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.000837, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4186, - label = "C/H/Cs3;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00862, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4187, - label = "C/H/Cs3;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00189, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4188, - label = "C/H/Cs3;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000471, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4189, - label = "C/H/Cs3;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00854, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4190, - label = "C/H/Cs3;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000229, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4191, - label = "C/H/Cs3;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0157, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4192, - label = "C/H/Cs3;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00439, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4193, - label = "C/H/Cs3;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.000143, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4194, - label = "C/H/Cs3;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0122, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4195, - label = "C/H/Cs3;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00457, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4196, - label = "C/H/Cs3;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00562, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4197, - label = "C/H/Cs3;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0155, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4198, - label = "C/H/Cs3;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00132, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4199, - label = "C/H/Cs3;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00404, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4200, - label = "C/H/Cs3;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00753, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4201, - label = "C/H/Cs3;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.0029, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4202, - label = "C/H/Cs3;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0191, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4202, - label = "C/H/Cs3;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0118, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4203, - label = "C/H/Cs3;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0122, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4204, - label = "C/H/Cs3;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.00373, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4205, - label = "C/H/Cs3;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.00927, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4206, - label = "C/H/Cs3;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0487, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4207, - label = "C/H/Cs3;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0361, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4208, - label = "C/H/Cs3;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.00308, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4209, - label = "C/H/Cs3;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.164, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4210, - label = "C/H/Cs3;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.029, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4211, - label = "C/H/Cs3;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0183, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4212, - label = "C/H/Cs3;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00479, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4213, - label = "C/H/Cs3;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00865, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4214, - label = "C/H/Cs3;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00207, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4215, - label = "C/H/Cs3;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0419, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4216, - label = "C/H/Cs3;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0178, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4217, - label = "C/H/Cs3;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0448, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4218, - label = "C/H/Cs3;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0176, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4219, - label = "C/H/Cs3;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0492, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4220, - label = "C/H3/Cd;H_rad", - kinetics = ArrheniusEP( - A = (0.0869, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4221, - label = "C/H3/Cd;C_methyl", - kinetics = ArrheniusEP( - A = (0.00206, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4222, - label = "C/H3/Cd;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00029, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4223, - label = "C/H3/Cd;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000336, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4224, - label = "C/H3/Cd;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000338, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4225, - label = "C/H3/Cd;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00145, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4226, - label = "C/H3/Cd;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000897, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4227, - label = "C/H3/Cd;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00014, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4228, - label = "C/H3/Cd;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00113, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4229, - label = "C/H3/Cd;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (5.07e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4230, - label = "C/H3/Cd;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.000739, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4231, - label = "C/H3/Cd;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000243, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4232, - label = "C/H3/Cd;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (9.16e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4233, - label = "C/H3/Cd;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000344, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4234, - label = "C/H3/Cd;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (1.39e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4235, - label = "C/H3/Cd;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00134, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4236, - label = "C/H3/Cd;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000566, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4237, - label = "C/H3/Cd;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (2.78e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4238, - label = "C/H3/Cd;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00222, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4239, - label = "C/H3/Cd;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00126, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4240, - label = "C/H3/Cd;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00103, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4241, - label = "C/H3/Cd;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00283, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4242, - label = "C/H3/Cd;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000241, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4243, - label = "C/H3/Cd;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000652, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4244, - label = "C/H3/Cd;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00183, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4245, - label = "C/H3/Cd;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4246, - label = "C/H3/Cd;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00104, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4247, - label = "C/H3/Cd;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00164, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4247, - label = "C/H3/Cd;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00162, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4248, - label = "C/H3/Cd;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000747, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4249, - label = "C/H3/Cd;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.000818, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4250, - label = "C/H3/Cd;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.00888, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4251, - label = "C/H3/Cd;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00273, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4252, - label = "C/H3/Cd;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000351, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4253, - label = "C/H3/Cd;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.0128, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4254, - label = "C/H3/Cd;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.0034, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4255, - label = "C/H3/Cd;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.00139, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4256, - label = "C/H3/Cd;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000546, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4257, - label = "C/H3/Cd;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000655, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4258, - label = "C/H3/Cd;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.000236, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4259, - label = "C/H3/Cd;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.00765, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4260, - label = "C/H3/Cd;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00488, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4261, - label = "C/H3/Cd;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00722, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4262, - label = "C/H3/Cd;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00321, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4263, - label = "C/H3/Cd;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00897, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4264, - label = "C/H2/CdCs;H_rad", - kinetics = ArrheniusEP( - A = (0.331, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4265, - label = "C/H2/CdCs;C_methyl", - kinetics = ArrheniusEP( - A = (0.00785, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4266, - label = "C/H2/CdCs;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000903, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4267, - label = "C/H2/CdCs;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000853, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4268, - label = "C/H2/CdCs;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000701, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4269, - label = "C/H2/CdCs;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00452, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4270, - label = "C/H2/CdCs;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00229, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4271, - label = "C/H2/CdCs;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000291, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4272, - label = "C/H2/CdCs;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0029, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4273, - label = "C/H2/CdCs;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.000106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4274, - label = "C/H2/CdCs;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00231, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4275, - label = "C/H2/CdCs;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000621, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4276, - label = "C/H2/CdCs;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000191, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4277, - label = "C/H2/CdCs;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000881, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4278, - label = "C/H2/CdCs;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (2.9e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4279, - label = "C/H2/CdCs;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00419, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4280, - label = "C/H2/CdCs;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00144, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4281, - label = "C/H2/CdCs;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (5.8e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4282, - label = "C/H2/CdCs;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00846, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4283, - label = "C/H2/CdCs;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00391, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4284, - label = "C/H2/CdCs;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00391, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4285, - label = "C/H2/CdCs;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0108, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4286, - label = "C/H2/CdCs;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000917, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4287, - label = "C/H2/CdCs;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00239, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4288, - label = "C/H2/CdCs;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00548, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4289, - label = "C/H2/CdCs;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.0026, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4290, - label = "C/H2/CdCs;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00271, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4291, - label = "C/H2/CdCs;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00344, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4292, - label = "C/H2/CdCs;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00512, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4292, - label = "C/H2/CdCs;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.0013, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4293, - label = "C/H2/CdCs;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.00213, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4294, - label = "C/H2/CdCs;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0338, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4295, - label = "C/H2/CdCs;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00823, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4296, - label = "C/H2/CdCs;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000865, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4297, - label = "C/H2/CdCs;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.0321, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4298, - label = "C/H2/CdCs;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00697, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4299, - label = "C/H2/CdCs;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.00418, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4300, - label = "C/H2/CdCs;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00134, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4301, - label = "C/H2/CdCs;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00197, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4302, - label = "C/H2/CdCs;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.000582, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4303, - label = "C/H2/CdCs;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0292, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4304, - label = "C/H2/CdCs;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0152, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4305, - label = "C/H2/CdCs;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0265, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4306, - label = "C/H2/CdCs;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0122, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4307, - label = "C/H2/CdCs;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0342, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4308, - label = "C/H/Cs2Cd;H_rad", - kinetics = ArrheniusEP( - A = (0.248, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4309, - label = "C/H/Cs2Cd;C_methyl", - kinetics = ArrheniusEP( - A = (0.00587, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4310, - label = "C/H/Cs2Cd;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000552, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4311, - label = "C/H/Cs2Cd;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000426, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4312, - label = "C/H/Cs2Cd;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000286, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4313, - label = "C/H/Cs2Cd;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00278, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4314, - label = "C/H/Cs2Cd;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00115, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4315, - label = "C/H/Cs2Cd;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000119, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4316, - label = "C/H/Cs2Cd;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00146, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4317, - label = "C/H/Cs2Cd;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (4.37e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4318, - label = "C/H/Cs2Cd;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00142, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4319, - label = "C/H/Cs2Cd;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000311, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4320, - label = "C/H/Cs2Cd;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (7.82e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4321, - label = "C/H/Cs2Cd;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000444, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4322, - label = "C/H/Cs2Cd;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (1.19e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4323, - label = "C/H/Cs2Cd;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00258, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4324, - label = "C/H/Cs2Cd;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000724, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4325, - label = "C/H/Cs2Cd;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (2.37e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4326, - label = "C/H/Cs2Cd;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00633, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4327, - label = "C/H/Cs2Cd;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00239, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4328, - label = "C/H/Cs2Cd;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00292, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4329, - label = "C/H/Cs2Cd;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00806, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4330, - label = "C/H/Cs2Cd;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00314, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4331, - label = "C/H/Cs2Cd;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00173, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4332, - label = "C/H/Cs2Cd;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00323, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4333, - label = "C/H/Cs2Cd;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00125, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4334, - label = "C/H/Cs2Cd;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00139, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4335, - label = "C/H/Cs2Cd;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00144, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4336, - label = "C/H/Cs2Cd;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000443, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4337, - label = "C/H/Cs2Cd;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.00109, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4338, - label = "C/H/Cs2Cd;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000686, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4338, - label = "C/H/Cs2Cd;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0253, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4339, - label = "C/H/Cs2Cd;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00487, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4340, - label = "C/H/Cs2Cd;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000418, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4341, - label = "C/H/Cs2Cd;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.0158, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4342, - label = "C/H/Cs2Cd;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00281, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4343, - label = "C/H/Cs2Cd;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.00247, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4344, - label = "C/H/Cs2Cd;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000649, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4345, - label = "C/H/Cs2Cd;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00117, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4346, - label = "C/H/Cs2Cd;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.000281, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4347, - label = "C/H/Cs2Cd;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0218, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4348, - label = "C/H/Cs2Cd;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00929, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4349, - label = "C/H/Cs2Cd;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0191, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4350, - label = "C/H/Cs2Cd;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00914, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4351, - label = "C/H/Cs2Cd;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0256, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4352, - label = "C/H2/CdCd;H_rad", - kinetics = ArrheniusEP( - A = (0.447, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4353, - label = "C/H2/CdCd;C_methyl", - kinetics = ArrheniusEP( - A = (0.0106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4354, - label = "C/H2/CdCd;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00122, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4355, - label = "C/H2/CdCd;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00116, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4356, - label = "C/H2/CdCd;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000958, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4357, - label = "C/H2/CdCd;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00193, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4358, - label = "C/H2/CdCd;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000981, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4359, - label = "C/H2/CdCd;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000125, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4360, - label = "C/H2/CdCd;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.000391, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4361, - label = "C/H2/CdCd;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (1.44e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4362, - label = "C/H2/CdCd;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.000984, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4363, - label = "C/H2/CdCd;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000266, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4364, - label = "C/H2/CdCd;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (8.22e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4365, - label = "C/H2/CdCd;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000119, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4366, - label = "C/H2/CdCd;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (3.93e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4367, - label = "C/H2/CdCd;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00179, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4368, - label = "C/H2/CdCd;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000619, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4369, - label = "C/H2/CdCd;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (2.49e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4370, - label = "C/H2/CdCd;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0114, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4371, - label = "C/H2/CdCd;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.0053, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4372, - label = "C/H2/CdCd;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00527, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4373, - label = "C/H2/CdCd;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0145, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4374, - label = "C/H2/CdCd;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00124, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4375, - label = "C/H2/CdCd;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00265, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4376, - label = "C/H2/CdCd;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00609, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4377, - label = "C/H2/CdCd;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.0029, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4378, - label = "C/H2/CdCd;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.000825, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4379, - label = "C/H2/CdCd;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00105, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4380, - label = "C/H2/CdCd;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000399, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4381, - label = "C/H2/CdCd;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.000649, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-13.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4382, - label = "C/H2/CdCd;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00218, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4382, - label = "C/H2/CdCd;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0456, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4383, - label = "C/H2/CdCd;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00288, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4384, - label = "C/H2/CdCd;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000304, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4385, - label = "C/H2/CdCd;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.00803, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4386, - label = "C/H2/CdCd;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00175, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4387, - label = "C/H2/CdCd;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.00146, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4388, - label = "C/H2/CdCd;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000472, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4389, - label = "C/H2/CdCd;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00069, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4390, - label = "C/H2/CdCd;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.000205, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4391, - label = "C/H2/CdCd;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0393, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4392, - label = "C/H2/CdCd;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0206, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4393, - label = "C/H2/CdCd;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0293, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4394, - label = "C/H2/CdCd;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0165, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4395, - label = "C/H2/CdCd;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0461, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4396, - label = "C/H/CdCd;H_rad", - kinetics = ArrheniusEP( - A = (0.221, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4397, - label = "C/H/CdCd;C_methyl", - kinetics = ArrheniusEP( - A = (0.00524, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4398, - label = "C/H/CdCd;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000495, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4399, - label = "C/H/CdCd;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000384, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4400, - label = "C/H/CdCd;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000259, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4401, - label = "C/H/CdCd;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.000784, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4402, - label = "C/H/CdCd;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000326, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4403, - label = "C/H/CdCd;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (3.4e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4404, - label = "C/H/CdCd;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00013, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4405, - label = "C/H/CdCd;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (3.92e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4406, - label = "C/H/CdCd;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0004, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4407, - label = "C/H/CdCd;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (8.83e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4408, - label = "C/H/CdCd;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (2.23e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4409, - label = "C/H/CdCd;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (3.96e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4410, - label = "C/H/CdCd;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (1.07e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4411, - label = "C/H/CdCd;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.000727, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4412, - label = "C/H/CdCd;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000205, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4413, - label = "C/H/CdCd;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (6.76e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4414, - label = "C/H/CdCd;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00565, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4415, - label = "C/H/CdCd;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00214, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4416, - label = "C/H/CdCd;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00261, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4417, - label = "C/H/CdCd;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00719, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4418, - label = "C/H/CdCd;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000613, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4419, - label = "C/H/CdCd;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00126, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4420, - label = "C/H/CdCd;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00238, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4421, - label = "C/H/CdCd;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000924, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4422, - label = "C/H/CdCd;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00028, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4423, - label = "C/H/CdCd;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.000291, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4424, - label = "C/H/CdCd;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (9.01e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4425, - label = "C/H/CdCd;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.00022, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-16.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4426, - label = "C/H/CdCd;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0226, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4427, - label = "C/H/CdCd;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.000887, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4427, - label = "C/H/CdCd;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00113, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4428, - label = "C/H/CdCd;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (9.72e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4429, - label = "C/H/CdCd;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.00262, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4430, - label = "C/H/CdCd;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.000467, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4431, - label = "C/H/CdCd;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.000573, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4432, - label = "C/H/CdCd;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000151, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4433, - label = "C/H/CdCd;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00027, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4434, - label = "C/H/CdCd;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (6.54e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4435, - label = "C/H/CdCd;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0195, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4436, - label = "C/H/CdCd;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00833, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4437, - label = "C/H/CdCd;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.014, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4438, - label = "C/H/CdCd;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00816, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4439, - label = "C/H/CdCd;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0228, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4440, - label = "C/H3/Ct;H_rad", - kinetics = ArrheniusEP( - A = (0.271, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4441, - label = "C/H3/Ct;C_methyl", - kinetics = ArrheniusEP( - A = (0.00641, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4442, - label = "C/H3/Ct;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000903, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4443, - label = "C/H3/Ct;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00105, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4444, - label = "C/H3/Ct;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00105, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4445, - label = "C/H3/Ct;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00451, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4446, - label = "C/H3/Ct;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00279, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4447, - label = "C/H3/Ct;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000435, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4448, - label = "C/H3/Ct;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00352, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4449, - label = "C/H3/Ct;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.000158, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4450, - label = "C/H3/Ct;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00571, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4451, - label = "C/H3/Ct;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00188, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4452, - label = "C/H3/Ct;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000708, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4453, - label = "C/H3/Ct;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00659, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4454, - label = "C/H3/Ct;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000266, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4455, - label = "C/H3/Ct;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00418, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4456, - label = "C/H3/Ct;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00176, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4457, - label = "C/H3/Ct;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (8.65e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4458, - label = "C/H3/Ct;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00692, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4459, - label = "C/H3/Ct;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00391, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4460, - label = "C/H3/Ct;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00319, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4461, - label = "C/H3/Ct;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0088, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4462, - label = "C/H3/Ct;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00075, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4463, - label = "C/H3/Ct;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00203, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4464, - label = "C/H3/Ct;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00569, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4465, - label = "C/H3/Ct;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.0033, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4466, - label = "C/H3/Ct;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00445, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4467, - label = "C/H3/Ct;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00692, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4468, - label = "C/H3/Ct;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.00319, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4469, - label = "C/H3/Ct;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0035, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4470, - label = "C/H3/Ct;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0276, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4471, - label = "C/H3/Ct;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00851, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4472, - label = "C/H3/Ct;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0051, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4472, - label = "C/H3/Ct;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.00109, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4473, - label = "C/H3/Ct;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.0547, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4474, - label = "C/H3/Ct;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.0145, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4475, - label = "C/H3/Ct;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0107, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4476, - label = "C/H3/Ct;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00422, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4477, - label = "C/H3/Ct;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00204, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4478, - label = "C/H3/Ct;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.000736, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4479, - label = "C/H3/Ct;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0238, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4480, - label = "C/H3/Ct;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0152, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4481, - label = "C/H3/Ct;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0225, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4482, - label = "C/H3/Ct;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00998, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4483, - label = "C/H3/Ct;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0279, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4484, - label = "C/H2/CtCs;H_rad", - kinetics = ArrheniusEP( - A = (0.358, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4485, - label = "C/H2/CtCs;C_methyl", - kinetics = ArrheniusEP( - A = (0.00847, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4486, - label = "C/H2/CtCs;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000975, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4487, - label = "C/H2/CtCs;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000921, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4488, - label = "C/H2/CtCs;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000757, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4489, - label = "C/H2/CtCs;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00488, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4490, - label = "C/H2/CtCs;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00247, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4491, - label = "C/H2/CtCs;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000314, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4492, - label = "C/H2/CtCs;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00313, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4493, - label = "C/H2/CtCs;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.000115, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4494, - label = "C/H2/CtCs;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00619, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4495, - label = "C/H2/CtCs;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00166, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4496, - label = "C/H2/CtCs;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000512, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4497, - label = "C/H2/CtCs;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00586, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4498, - label = "C/H2/CtCs;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000193, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4499, - label = "C/H2/CtCs;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00453, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4500, - label = "C/H2/CtCs;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00156, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4501, - label = "C/H2/CtCs;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (6.26e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4502, - label = "C/H2/CtCs;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00914, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4503, - label = "C/H2/CtCs;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00422, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4504, - label = "C/H2/CtCs;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00422, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4505, - label = "C/H2/CtCs;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0116, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4506, - label = "C/H2/CtCs;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00099, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4507, - label = "C/H2/CtCs;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00258, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4508, - label = "C/H2/CtCs;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00592, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4509, - label = "C/H2/CtCs;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.0028, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4510, - label = "C/H2/CtCs;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00402, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4511, - label = "C/H2/CtCs;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00511, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4512, - label = "C/H2/CtCs;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.00192, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4513, - label = "C/H2/CtCs;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.00316, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4514, - label = "C/H2/CtCs;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0365, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4515, - label = "C/H2/CtCs;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00889, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4516, - label = "C/H2/CtCs;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000934, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4517, - label = "C/H2/CtCs;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00552, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4517, - label = "C/H2/CtCs;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.0476, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4518, - label = "C/H2/CtCs;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.0103, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4519, - label = "C/H2/CtCs;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0112, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4520, - label = "C/H2/CtCs;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.0036, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4521, - label = "C/H2/CtCs;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00213, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4522, - label = "C/H2/CtCs;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.000628, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4523, - label = "C/H2/CtCs;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0315, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4524, - label = "C/H2/CtCs;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0164, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4525, - label = "C/H2/CtCs;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0286, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4526, - label = "C/H2/CtCs;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0132, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4527, - label = "C/H2/CtCs;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0369, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4528, - label = "C/H/Cs2Ct;H_rad", - kinetics = ArrheniusEP( - A = (0.414, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4529, - label = "C/H/Cs2Ct;C_methyl", - kinetics = ArrheniusEP( - A = (0.0098, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4530, - label = "C/H/Cs2Ct;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000921, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4531, - label = "C/H/Cs2Ct;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000711, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4532, - label = "C/H/Cs2Ct;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000477, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4533, - label = "C/H/Cs2Ct;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00463, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4534, - label = "C/H/Cs2Ct;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00192, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4535, - label = "C/H/Cs2Ct;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000199, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4536, - label = "C/H/Cs2Ct;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00244, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4537, - label = "C/H/Cs2Ct;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (7.3e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4538, - label = "C/H/Cs2Ct;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00587, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4539, - label = "C/H/Cs2Ct;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00129, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4540, - label = "C/H/Cs2Ct;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000324, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4541, - label = "C/H/Cs2Ct;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00456, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4542, - label = "C/H/Cs2Ct;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000123, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4543, - label = "C/H/Cs2Ct;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0043, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4544, - label = "C/H/Cs2Ct;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00121, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4545, - label = "C/H/Cs2Ct;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (3.96e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4546, - label = "C/H/Cs2Ct;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4547, - label = "C/H/Cs2Ct;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00399, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4548, - label = "C/H/Cs2Ct;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00488, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4549, - label = "C/H/Cs2Ct;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0134, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4550, - label = "C/H/Cs2Ct;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00115, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4551, - label = "C/H/Cs2Ct;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00288, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4552, - label = "C/H/Cs2Ct;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00539, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4553, - label = "C/H/Cs2Ct;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00209, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4554, - label = "C/H/Cs2Ct;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00318, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4555, - label = "C/H/Cs2Ct;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0033, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4556, - label = "C/H/Cs2Ct;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.00101, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4557, - label = "C/H/Cs2Ct;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0025, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4558, - label = "C/H/Cs2Ct;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0422, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4559, - label = "C/H/Cs2Ct;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00813, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4560, - label = "C/H/Cs2Ct;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000697, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4561, - label = "C/H/Cs2Ct;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.0363, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4562, - label = "C/H/Cs2Ct;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00524, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4562, - label = "C/H/Cs2Ct;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00643, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4563, - label = "C/H/Cs2Ct;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0102, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4564, - label = "C/H/Cs2Ct;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00269, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4565, - label = "C/H/Cs2Ct;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00195, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4566, - label = "C/H/Cs2Ct;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.000469, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4567, - label = "C/H/Cs2Ct;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0364, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4568, - label = "C/H/Cs2Ct;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0155, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4569, - label = "C/H/Cs2Ct;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0319, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4570, - label = "C/H/Cs2Ct;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0153, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4571, - label = "C/H/Cs2Ct;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0427, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4572, - label = "C/H2/CtCt;H_rad", - kinetics = ArrheniusEP( - A = (0.399, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4573, - label = "C/H2/CtCt;C_methyl", - kinetics = ArrheniusEP( - A = (0.00946, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4574, - label = "C/H2/CtCt;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00109, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4575, - label = "C/H2/CtCt;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00104, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4576, - label = "C/H2/CtCt;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000857, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4577, - label = "C/H2/CtCt;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00172, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4578, - label = "C/H2/CtCt;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000877, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4579, - label = "C/H2/CtCt;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000112, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4580, - label = "C/H2/CtCt;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00035, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4581, - label = "C/H2/CtCt;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (1.29e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4582, - label = "C/H2/CtCt;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00542, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4583, - label = "C/H2/CtCt;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00147, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4584, - label = "C/H2/CtCt;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000453, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4585, - label = "C/H2/CtCt;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00403, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4586, - label = "C/H2/CtCt;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000134, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4587, - label = "C/H2/CtCt;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0016, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4588, - label = "C/H2/CtCt;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000553, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4589, - label = "C/H2/CtCt;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (2.23e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4590, - label = "C/H2/CtCt;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0102, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4591, - label = "C/H2/CtCt;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00473, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4592, - label = "C/H2/CtCt;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00471, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4593, - label = "C/H2/CtCt;Cb_rad", - kinetics = ArrheniusEP( - A = (0.013, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4594, - label = "C/H2/CtCt;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00111, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4595, - label = "C/H2/CtCt;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00237, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4596, - label = "C/H2/CtCt;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00545, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4597, - label = "C/H2/CtCt;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00259, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4598, - label = "C/H2/CtCt;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00139, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4599, - label = "C/H2/CtCt;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00178, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4600, - label = "C/H2/CtCt;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000672, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4601, - label = "C/H2/CtCt;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.00109, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-9.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4602, - label = "C/H2/CtCt;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0408, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4603, - label = "C/H2/CtCt;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00258, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4604, - label = "C/H2/CtCt;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000272, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4605, - label = "C/H2/CtCt;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.0135, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4606, - label = "C/H2/CtCt;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00295, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4607, - label = "C/H2/CtCt;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00195, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4607, - label = "C/H2/CtCt;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.00806, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4608, - label = "C/H2/CtCt;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.0026, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4609, - label = "C/H2/CtCt;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000617, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4610, - label = "C/H2/CtCt;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.000183, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4611, - label = "C/H2/CtCt;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0352, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4612, - label = "C/H2/CtCt;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0184, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4613, - label = "C/H2/CtCt;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0262, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4614, - label = "C/H2/CtCt;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0147, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4615, - label = "C/H2/CtCt;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0412, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4616, - label = "C/H/CtCt;H_rad", - kinetics = ArrheniusEP( - A = (0.44, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4617, - label = "C/H/CtCt;C_methyl", - kinetics = ArrheniusEP( - A = (0.0104, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4618, - label = "C/H/CtCt;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000985, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4619, - label = "C/H/CtCt;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000764, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4620, - label = "C/H/CtCt;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000515, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4621, - label = "C/H/CtCt;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00156, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4622, - label = "C/H/CtCt;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000648, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4623, - label = "C/H/CtCt;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (6.76e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4624, - label = "C/H/CtCt;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00026, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4625, - label = "C/H/CtCt;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (7.8e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4626, - label = "C/H/CtCt;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00491, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4627, - label = "C/H/CtCt;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00108, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4628, - label = "C/H/CtCt;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000273, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4629, - label = "C/H/CtCt;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00299, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4630, - label = "C/H/CtCt;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (8.1e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4631, - label = "C/H/CtCt;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00145, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4632, - label = "C/H/CtCt;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000409, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4633, - label = "C/H/CtCt;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (1.35e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4634, - label = "C/H/CtCt;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0113, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4635, - label = "C/H/CtCt;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00426, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4636, - label = "C/H/CtCt;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00519, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4637, - label = "C/H/CtCt;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0143, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-6.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4638, - label = "C/H/CtCt;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00122, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4639, - label = "C/H/CtCt;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00252, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4640, - label = "C/H/CtCt;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00473, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4641, - label = "C/H/CtCt;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00184, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4642, - label = "C/H/CtCt;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00105, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4643, - label = "C/H/CtCt;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00109, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4644, - label = "C/H/CtCt;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000338, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4645, - label = "C/H/CtCt;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.000825, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-12.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4646, - label = "C/H/CtCt;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.045, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4647, - label = "C/H/CtCt;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00225, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4648, - label = "C/H/CtCt;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000194, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4649, - label = "C/H/CtCt;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.00985, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4650, - label = "C/H/CtCt;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00175, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4651, - label = "C/H/CtCt;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.00703, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4652, - label = "C/H/CtCt;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00177, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4652, - label = "C/H/CtCt;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00185, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4653, - label = "C/H/CtCt;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000538, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4654, - label = "C/H/CtCt;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00013, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4655, - label = "C/H/CtCt;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0388, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4656, - label = "C/H/CtCt;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0166, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4657, - label = "C/H/CtCt;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0279, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4658, - label = "C/H/CtCt;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0162, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4659, - label = "C/H/CtCt;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0454, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4660, - label = "C/H3/Cb;H_rad", - kinetics = ArrheniusEP( - A = (0.0738, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4661, - label = "C/H3/Cb;C_methyl", - kinetics = ArrheniusEP( - A = (0.00175, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4662, - label = "C/H3/Cb;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000246, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4663, - label = "C/H3/Cb;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000285, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4664, - label = "C/H3/Cb;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000287, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4665, - label = "C/H3/Cb;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00123, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4666, - label = "C/H3/Cb;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000761, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4667, - label = "C/H3/Cb;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000119, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4668, - label = "C/H3/Cb;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00096, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4669, - label = "C/H3/Cb;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (4.31e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4670, - label = "C/H3/Cb;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.000627, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4671, - label = "C/H3/Cb;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000206, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4672, - label = "C/H3/Cb;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (7.77e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4673, - label = "C/H3/Cb;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000292, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4674, - label = "C/H3/Cb;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (1.18e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4675, - label = "C/H3/Cb;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00114, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4676, - label = "C/H3/Cb;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00048, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4677, - label = "C/H3/Cb;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (2.36e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4678, - label = "C/H3/Cb;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00188, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4679, - label = "C/H3/Cb;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00107, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4680, - label = "C/H3/Cb;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00087, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4681, - label = "C/H3/Cb;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0024, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4682, - label = "C/H3/Cb;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000204, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4683, - label = "C/H3/Cb;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000553, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4684, - label = "C/H3/Cb;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00155, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4685, - label = "C/H3/Cb;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.0009, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4686, - label = "C/H3/Cb;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.000883, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4687, - label = "C/H3/Cb;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00137, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4688, - label = "C/H3/Cb;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000633, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4689, - label = "C/H3/Cb;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.000694, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4690, - label = "C/H3/Cb;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.00753, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4691, - label = "C/H3/Cb;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00232, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4692, - label = "C/H3/Cb;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000298, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4693, - label = "C/H3/Cb;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.0109, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4694, - label = "C/H3/Cb;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00288, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4695, - label = "C/H3/Cb;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.00118, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4696, - label = "C/H3/Cb;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000463, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4697, - label = "C/H3/Cb;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00139, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4697, - label = "C/H3/Cb;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000556, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4698, - label = "C/H3/Cb;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.000201, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4699, - label = "C/H3/Cb;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.00649, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4700, - label = "C/H3/Cb;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00414, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4701, - label = "C/H3/Cb;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00612, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4702, - label = "C/H3/Cb;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00272, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4703, - label = "C/H3/Cb;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00761, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4704, - label = "C/H2/CbCs;H_rad", - kinetics = ArrheniusEP( - A = (0.109, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4705, - label = "C/H2/CbCs;C_methyl", - kinetics = ArrheniusEP( - A = (0.00258, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4706, - label = "C/H2/CbCs;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000297, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4707, - label = "C/H2/CbCs;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000281, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4708, - label = "C/H2/CbCs;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00023, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4709, - label = "C/H2/CbCs;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00149, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4710, - label = "C/H2/CbCs;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000753, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4711, - label = "C/H2/CbCs;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (9.58e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4712, - label = "C/H2/CbCs;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.000954, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4713, - label = "C/H2/CbCs;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (3.49e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4714, - label = "C/H2/CbCs;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.000759, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4715, - label = "C/H2/CbCs;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000204, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4716, - label = "C/H2/CbCs;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (6.28e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4717, - label = "C/H2/CbCs;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00029, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4718, - label = "C/H2/CbCs;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (9.55e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4719, - label = "C/H2/CbCs;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00138, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4720, - label = "C/H2/CbCs;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000475, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4721, - label = "C/H2/CbCs;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (1.91e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4722, - label = "C/H2/CbCs;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00278, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4723, - label = "C/H2/CbCs;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00129, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4724, - label = "C/H2/CbCs;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00128, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4725, - label = "C/H2/CbCs;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00354, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4726, - label = "C/H2/CbCs;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000302, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4727, - label = "C/H2/CbCs;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000787, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4728, - label = "C/H2/CbCs;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.0018, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4729, - label = "C/H2/CbCs;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000854, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4730, - label = "C/H2/CbCs;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.000891, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4731, - label = "C/H2/CbCs;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00113, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4732, - label = "C/H2/CbCs;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000426, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4733, - label = "C/H2/CbCs;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0007, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4734, - label = "C/H2/CbCs;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0111, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4735, - label = "C/H2/CbCs;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00271, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4736, - label = "C/H2/CbCs;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000284, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4737, - label = "C/H2/CbCs;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.0106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4738, - label = "C/H2/CbCs;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00229, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4739, - label = "C/H2/CbCs;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.00137, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4740, - label = "C/H2/CbCs;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000442, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4741, - label = "C/H2/CbCs;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000649, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4742, - label = "C/H2/CbCs;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00168, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4742, - label = "C/H2/CbCs;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.000191, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4743, - label = "C/H2/CbCs;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.00959, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4744, - label = "C/H2/CbCs;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.005, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4745, - label = "C/H2/CbCs;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00871, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4746, - label = "C/H2/CbCs;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00402, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4747, - label = "C/H2/CbCs;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0112, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4748, - label = "C/H/Cs2Cb;H_rad", - kinetics = ArrheniusEP( - A = (0.0948, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4749, - label = "C/H/Cs2Cb;C_methyl", - kinetics = ArrheniusEP( - A = (0.00225, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4750, - label = "C/H/Cs2Cb;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000211, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4751, - label = "C/H/Cs2Cb;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000163, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4752, - label = "C/H/Cs2Cb;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000109, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4753, - label = "C/H/Cs2Cb;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4754, - label = "C/H/Cs2Cb;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000439, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4755, - label = "C/H/Cs2Cb;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (4.56e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4756, - label = "C/H/Cs2Cb;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.000559, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4757, - label = "C/H/Cs2Cb;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (1.67e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4758, - label = "C/H/Cs2Cb;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.000542, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4759, - label = "C/H/Cs2Cb;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000119, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4760, - label = "C/H/Cs2Cb;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (2.99e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4761, - label = "C/H/Cs2Cb;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00017, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4762, - label = "C/H/Cs2Cb;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (4.57e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4763, - label = "C/H/Cs2Cb;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.000985, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4764, - label = "C/H/Cs2Cb;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000277, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4765, - label = "C/H/Cs2Cb;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (9.08e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4766, - label = "C/H/Cs2Cb;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00242, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4767, - label = "C/H/Cs2Cb;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.000914, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4768, - label = "C/H/Cs2Cb;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00112, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4769, - label = "C/H/Cs2Cb;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00308, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4770, - label = "C/H/Cs2Cb;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0012, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4771, - label = "C/H/Cs2Cb;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00066, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4772, - label = "C/H/Cs2Cb;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00124, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4773, - label = "C/H/Cs2Cb;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000478, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4774, - label = "C/H/Cs2Cb;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00053, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4775, - label = "C/H/Cs2Cb;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.000551, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4776, - label = "C/H/Cs2Cb;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000169, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4777, - label = "C/H/Cs2Cb;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.000417, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-8.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4778, - label = "C/H/Cs2Cb;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.00968, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4779, - label = "C/H/Cs2Cb;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00186, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4780, - label = "C/H/Cs2Cb;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.00016, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4781, - label = "C/H/Cs2Cb;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.00606, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4782, - label = "C/H/Cs2Cb;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00107, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4783, - label = "C/H/Cs2Cb;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.000946, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4784, - label = "C/H/Cs2Cb;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000248, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4785, - label = "C/H/Cs2Cb;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000447, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4786, - label = "C/H/Cs2Cb;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.000108, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4787, - label = "C/H/Cs2Cb;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.00835, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4788, - label = "C/H/Cs2Cb;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000263, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4788, - label = "C/H/Cs2Cb;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00355, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4789, - label = "C/H/Cs2Cb;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00731, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4790, - label = "C/H/Cs2Cb;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0035, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4791, - label = "C/H/Cs2Cb;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00978, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4792, - label = "Cd_pri;H_rad", - kinetics = ArrheniusEP( - A = (0.362, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4793, - label = "Cd_pri;C_methyl", - kinetics = ArrheniusEP( - A = (0.00858, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4794, - label = "Cd_pri;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00147, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4795, - label = "Cd_pri;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00208, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4796, - label = "Cd_pri;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00254, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4797, - label = "Cd_pri;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0232, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4798, - label = "Cd_pri;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.0175, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4799, - label = "Cd_pri;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00333, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4800, - label = "Cd_pri;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.07, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (33.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4801, - label = "Cd_pri;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00383, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4802, - label = "Cd_pri;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0118, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4803, - label = "Cd_pri;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00476, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4804, - label = "Cd_pri;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.00218, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4805, - label = "Cd_pri;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.0213, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4806, - label = "Cd_pri;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.00105, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (28.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4807, - label = "Cd_pri;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0215, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4808, - label = "Cd_pri;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.0111, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4809, - label = "Cd_pri;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.000663, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4810, - label = "Cd_pri;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00925, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4811, - label = "Cd_pri;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00637, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4812, - label = "Cd_pri;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00427, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4813, - label = "Cd_pri;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0118, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4814, - label = "Cd_pri;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0263, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4815, - label = "Cd_pri;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00343, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4816, - label = "Cd_pri;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.0117, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4817, - label = "Cd_pri;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00829, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4818, - label = "Cd_pri;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.028, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4819, - label = "Cd_pri;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0532, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (29.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4820, - label = "Cd_pri;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.0299, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (32.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4821, - label = "Cd_pri;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.022, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4822, - label = "Cd_pri;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.037, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4823, - label = "Cd_pri;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0554, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4824, - label = "Cd_pri;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.00869, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4825, - label = "Cd_pri;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.436, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (36.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4826, - label = "Cd_pri;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.141, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4827, - label = "Cd_pri;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0281, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4828, - label = "Cd_pri;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.0135, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4829, - label = "Cd_pri;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.0133, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4830, - label = "Cd_pri;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00585, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4831, - label = "Cd_pri;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0319, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4832, - label = "Cd_pri;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0248, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4833, - label = "Cd_pri;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.001, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4833, - label = "Cd_pri;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.038, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4834, - label = "Cd_pri;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0133, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4835, - label = "Cd_pri;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0373, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4836, - label = "Cd/H/NonDeC;H_rad", - kinetics = ArrheniusEP( - A = (0.386, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4837, - label = "Cd/H/NonDeC;C_methyl", - kinetics = ArrheniusEP( - A = (0.00915, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4838, - label = "Cd/H/NonDeC;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00128, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4839, - label = "Cd/H/NonDeC;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00148, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4840, - label = "Cd/H/NonDeC;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00148, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4841, - label = "Cd/H/NonDeC;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0203, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4842, - label = "Cd/H/NonDeC;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.0126, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4843, - label = "Cd/H/NonDeC;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00195, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4844, - label = "Cd/H/NonDeC;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0503, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (29.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4845, - label = "Cd/H/NonDeC;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00225, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (29.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4846, - label = "Cd/H/NonDeC;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0104, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4847, - label = "Cd/H/NonDeC;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.0034, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4848, - label = "Cd/H/NonDeC;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.00128, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4849, - label = "Cd/H/NonDeC;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.0153, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4850, - label = "Cd/H/NonDeC;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000613, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4851, - label = "Cd/H/NonDeC;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0189, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4852, - label = "Cd/H/NonDeC;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00792, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4853, - label = "Cd/H/NonDeC;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.000387, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4854, - label = "Cd/H/NonDeC;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00987, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4855, - label = "Cd/H/NonDeC;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00556, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4856, - label = "Cd/H/NonDeC;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00455, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4857, - label = "Cd/H/NonDeC;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0126, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4858, - label = "Cd/H/NonDeC;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00107, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4859, - label = "Cd/H/NonDeC;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00353, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4860, - label = "Cd/H/NonDeC;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00985, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4861, - label = "Cd/H/NonDeC;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00569, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4862, - label = "Cd/H/NonDeC;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0205, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4863, - label = "Cd/H/NonDeC;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0317, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4864, - label = "Cd/H/NonDeC;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.0146, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (28.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4865, - label = "Cd/H/NonDeC;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0161, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4866, - label = "Cd/H/NonDeC;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0394, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4867, - label = "Cd/H/NonDeC;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0468, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4868, - label = "Cd/H/NonDeC;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.00599, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4869, - label = "Cd/H/NonDeC;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.307, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4870, - label = "Cd/H/NonDeC;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.0811, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (33.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4871, - label = "Cd/H/NonDeC;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0238, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4872, - label = "Cd/H/NonDeC;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00931, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4873, - label = "Cd/H/NonDeC;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.0112, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4874, - label = "Cd/H/NonDeC;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00403, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4875, - label = "Cd/H/NonDeC;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.034, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4876, - label = "Cd/H/NonDeC;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0216, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4877, - label = "Cd/H/NonDeC;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.023, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4877, - label = "Cd/H/NonDeC;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0391, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4878, - label = "Cd/H/NonDeC;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0142, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4879, - label = "Cd/H/NonDeC;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0398, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4880, - label = "Cd/H/Cd;H_rad", - kinetics = ArrheniusEP( - A = (0.365, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4881, - label = "Cd/H/Cd;C_methyl", - kinetics = ArrheniusEP( - A = (0.00864, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4882, - label = "Cd/H/Cd;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00148, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4883, - label = "Cd/H/Cd;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00209, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4884, - label = "Cd/H/Cd;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00257, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4885, - label = "Cd/H/Cd;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0234, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4886, - label = "Cd/H/Cd;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.0177, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4887, - label = "Cd/H/Cd;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00336, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4888, - label = "Cd/H/Cd;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0706, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (31.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4889, - label = "Cd/H/Cd;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00386, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (31.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4890, - label = "Cd/H/Cd;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0119, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4891, - label = "Cd/H/Cd;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.0048, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4892, - label = "Cd/H/Cd;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.0022, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4893, - label = "Cd/H/Cd;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.0214, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4894, - label = "Cd/H/Cd;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.00105, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (26.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4895, - label = "Cd/H/Cd;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0217, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4896, - label = "Cd/H/Cd;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.0112, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4897, - label = "Cd/H/Cd;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.000668, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4898, - label = "Cd/H/Cd;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00932, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4899, - label = "Cd/H/Cd;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00642, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4900, - label = "Cd/H/Cd;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0043, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4901, - label = "Cd/H/Cd;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0119, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4902, - label = "Cd/H/Cd;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00101, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4903, - label = "Cd/H/Cd;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00346, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4904, - label = "Cd/H/Cd;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.0118, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4905, - label = "Cd/H/Cd;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00836, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4906, - label = "Cd/H/Cd;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0283, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4907, - label = "Cd/H/Cd;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0536, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4908, - label = "Cd/H/Cd;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.0301, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (29.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4909, - label = "Cd/H/Cd;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0222, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4910, - label = "Cd/H/Cd;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0372, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4911, - label = "Cd/H/Cd;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0559, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4912, - label = "Cd/H/Cd;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.00876, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4913, - label = "Cd/H/Cd;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.44, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (34.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4914, - label = "Cd/H/Cd;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.142, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (35.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4915, - label = "Cd/H/Cd;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0284, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4916, - label = "Cd/H/Cd;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.0136, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4917, - label = "Cd/H/Cd;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.0134, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4918, - label = "Cd/H/Cd;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00589, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4919, - label = "Cd/H/Cd;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0321, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4920, - label = "Cd/H/Cd;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.025, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4921, - label = "Cd/H/Cd;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0383, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4922, - label = "Cd/H/Cd;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0265, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4922, - label = "Cd/H/Cd;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0135, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4923, - label = "Cd/H/Cd;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0376, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4924, - label = "Cb_H;H_rad", - kinetics = ArrheniusEP( - A = (0.443, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4925, - label = "Cb_H;C_methyl", - kinetics = ArrheniusEP( - A = (0.0105, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4926, - label = "Cb_H;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.0018, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4927, - label = "Cb_H;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00254, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4928, - label = "Cb_H;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00311, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4929, - label = "Cb_H;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0284, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4930, - label = "Cb_H;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.0215, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4931, - label = "Cb_H;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00407, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4932, - label = "Cb_H;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0857, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (35.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4933, - label = "Cb_H;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00468, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (35.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4934, - label = "Cb_H;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0145, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4935, - label = "Cb_H;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00582, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4936, - label = "Cb_H;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.00267, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4937, - label = "Cb_H;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.026, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (29.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4938, - label = "Cb_H;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.00128, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (30.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4939, - label = "Cb_H;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0263, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4940, - label = "Cb_H;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.0135, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4941, - label = "Cb_H;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.000811, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4942, - label = "Cb_H;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0113, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4943, - label = "Cb_H;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.0078, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4944, - label = "Cb_H;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00522, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4945, - label = "Cb_H;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0144, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4946, - label = "Cb_H;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0321, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4947, - label = "Cb_H;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00419, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4948, - label = "Cb_H;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.0143, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4949, - label = "Cb_H;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.0101, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4950, - label = "Cb_H;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0343, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (28.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4951, - label = "Cb_H;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0651, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (31.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4952, - label = "Cb_H;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.0366, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (34.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4953, - label = "Cb_H;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.027, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4954, - label = "Cb_H;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0452, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4955, - label = "Cb_H;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0678, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4956, - label = "Cb_H;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.0106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4957, - label = "Cb_H;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.534, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (38.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4958, - label = "Cb_H;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.173, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (39.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4959, - label = "Cb_H;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0344, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4960, - label = "Cb_H;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.0165, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4961, - label = "Cb_H;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.0163, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (26.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4962, - label = "Cb_H;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00715, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4963, - label = "Cb_H;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.039, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4964, - label = "Cb_H;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0303, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4965, - label = "Cb_H;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0464, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4966, - label = "Cb_H;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0163, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4967, - label = "Cb_H;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0457, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4968, - label = "Cb_H;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00123, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4968, - label = "Cd_Cdd/H2;H_rad", - kinetics = ArrheniusEP( - A = (1.63, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4969, - label = "Cd/H/Ct;C_methyl", - kinetics = ArrheniusEP( - A = (0.00698, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4970, - label = "Cd/H/Ct;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.0012, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4971, - label = "Cd/H/Ct;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00169, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4972, - label = "Cd/H/Ct;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00207, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4973, - label = "Cd/H/Ct;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0189, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4974, - label = "Cd/H/Ct;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.0143, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4975, - label = "Cd/H/Ct;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00271, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4976, - label = "Cd/H/Ct;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.057, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (28.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4977, - label = "Cd/H/Ct;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00312, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (29.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4978, - label = "Cd/H/Ct;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00965, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4979, - label = "Cd/H/Ct;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00388, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4980, - label = "Cd/H/Ct;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.00178, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4981, - label = "Cd/H/Ct;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.0173, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4982, - label = "Cd/H/Ct;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000851, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4983, - label = "Cd/H/Ct;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0175, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4984, - label = "Cd/H/Ct;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00901, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4985, - label = "Cd/H/Ct;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.00054, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4986, - label = "Cd/H/Ct;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00753, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4987, - label = "Cd/H/Ct;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00519, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4988, - label = "Cd/H/Ct;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00347, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4989, - label = "Cd/H/Ct;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00958, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4990, - label = "Cd/H/Ct;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0214, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4991, - label = "Cd_Cdd/H2;C_methyl", - kinetics = ArrheniusEP( - A = (0.0387, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4991, - label = "Cd/H/Ct;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00279, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4992, - label = "Cd_Cdd/H2;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00545, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4992, - label = "Cd/H/Ct;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00955, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4993, - label = "Cd_Cdd/H2;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00631, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4993, - label = "Cd/H/Ct;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00675, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4994, - label = "Cd_Cdd/H2;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00635, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4994, - label = "Cd/H/Ct;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0228, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4995, - label = "Cd_Cdd/H2;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0272, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4995, - label = "Cd/H/Ct;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0433, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4996, - label = "Cd_Cdd/H2;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.0169, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4996, - label = "Cd/H/Ct;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.0243, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4997, - label = "Cd_Cdd/H2;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00263, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4997, - label = "Cd/H/Ct;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0179, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4998, - label = "Cd_Cdd/H2;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0213, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4998, - label = "Cd/H/Ct;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0301, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4999, - label = "Cd_Cdd/H2;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.000953, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4999, - label = "Cd/H/Ct;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0452, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5000, - label = "Cd_Cdd/H2;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0139, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5000, - label = "Cd/H/Ct;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.00708, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5001, - label = "Cd_Cdd/H2;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00457, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5001, - label = "Cd/H/Ct;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.355, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (31.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5002, - label = "Cd_Cdd/H2;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.00172, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5002, - label = "Cd/H/Ct;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.115, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (33.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5003, - label = "Cd_Cdd/H2;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00646, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5003, - label = "Cd/H/Ct;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0229, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5004, - label = "Cd_Cdd/H2;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.00026, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5004, - label = "Cd/H/Ct;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.011, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5005, - label = "Cd_Cdd/H2;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0252, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5005, - label = "Cd/H/Ct;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.0108, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5006, - label = "Cd_Cdd/H2;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.0106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5006, - label = "Cd/H/Ct;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00476, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5007, - label = "Cd_Cdd/H2;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.000522, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5007, - label = "Cd/H/Ct;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0259, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5008, - label = "Cd_Cdd/H2;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0417, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5008, - label = "Cd/H/Ct;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0202, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5009, - label = "Cd_Cdd/H2;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.0236, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5009, - label = "Cd/H/Ct;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0309, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5010, - label = "Cd_Cdd/H2;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0193, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5010, - label = "Cd/H/Ct;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0109, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5011, - label = "Cd_Cdd/H2;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0531, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5011, - label = "Cd/H/Ct;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0304, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5012, - label = "Cd_Cdd/H2;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0308, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5012, - label = "C/H3/S;H_rad", - kinetics = ArrheniusEP( - A = (0.0556, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5013, - label = "Cd_Cdd/H2;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00452, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5013, - label = "C/H3/S;C_methyl", - kinetics = ArrheniusEP( - A = (0.00132, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5014, - label = "Cd_Cdd/H2;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.0122, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5014, - label = "C/H3/S;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000218, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5015, - label = "Cd_Cdd/H2;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.0343, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5015, - label = "C/H3/S;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000296, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5016, - label = "Cd_Cdd/H2;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.0199, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5016, - label = "C/H3/S;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00035, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5017, - label = "Cd_Cdd/H2;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0195, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5017, - label = "C/H3/S;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00282, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5018, - label = "Cd_Cdd/H2;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0304, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5018, - label = "C/H3/S;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00206, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5019, - label = "Cd_Cdd/H2;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.014, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5019, - label = "C/H3/S;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000376, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5020, - label = "Cd_Cdd/H2;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0154, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5020, - label = "C/H3/S;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00673, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5021, - label = "Cd_Cdd/H2;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.167, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5021, - label = "C/H3/S;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.000355, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5022, - label = "Cd_Cdd/H2;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0514, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5022, - label = "C/H3/S;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00144, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5023, - label = "Cd_Cdd/H2;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.0066, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5023, - label = "C/H3/S;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000558, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5024, - label = "Cd_Cdd/H2;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.241, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5024, - label = "C/H3/S;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000247, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5025, - label = "Cd_Cdd/H2;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.0639, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5025, - label = "C/H3/S;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00204, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5026, - label = "Cd_Cdd/H2;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0261, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5026, - label = "C/H3/S;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (9.69e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5027, - label = "Cd_Cdd/H2;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.0103, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5027, - label = "C/H3/S;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00262, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5028, - label = "Cd_Cdd/H2;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.0123, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5028, - label = "C/H3/S;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.0013, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5029, - label = "Cd_Cdd/H2;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00444, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5029, - label = "C/H3/S;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (7.48e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5030, - label = "Cd_Cdd/H2;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.144, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5030, - label = "C/H3/S;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00142, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5031, - label = "Cd_Cdd/H2;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0918, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5031, - label = "C/H3/S;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.000944, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5032, - label = "Cd_Cdd/H2;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.136, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5032, - label = "C/H3/S;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.000656, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5033, - label = "Cd_Cdd/H2;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0603, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5033, - label = "C/H3/S;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00181, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5034, - label = "Cd_Cdd/H2;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.169, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5034, - label = "C/H3/S;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00319, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5035, - label = "Cd/H/Ct;H_rad", - kinetics = ArrheniusEP( - A = (0.295, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5035, - label = "C/H3/S;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000139, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5036, - label = "C/H3/S;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000457, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5037, - label = "C/H3/S;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000311, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5038, - label = "C/H3/S;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00103, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5039, - label = "C/H3/S;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00188, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5040, - label = "C/H3/S;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.00102, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5041, - label = "C/H3/S;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.000807, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5042, - label = "C/H3/S;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.00568, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5043, - label = "C/H3/S;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00177, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5044, - label = "C/H3/S;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000268, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5045, - label = "C/H3/S;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.0042, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5046, - label = "C/H3/S;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00131, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (26.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5047, - label = "C/H3/S;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.000899, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5048, - label = "C/H3/S;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000416, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5049, - label = "C/H3/S;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000425, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5050, - label = "C/H3/S;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00018, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5051, - label = "C/H3/S;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.00489, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5052, - label = "C/H3/S;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00367, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5053, - label = "C/H3/S;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00153, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5054, - label = "C/H3/S;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00205, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5055, - label = "C/H3/S;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00574, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5056, - label = "C/H2/CsS;H_rad", - kinetics = ArrheniusEP( - A = (0.131, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5057, - label = "C/H2/CsS;C_methyl", - kinetics = ArrheniusEP( - A = (0.00309, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5058, - label = "Cd/H/Ct;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000816, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5058, - label = "C/H2/CsS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000418, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5059, - label = "C/H2/CsS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000464, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5060, - label = "C/H2/CsS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000448, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5061, - label = "C/H2/CsS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00544, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5062, - label = "C/H2/CsS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00323, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5063, - label = "C/H2/CsS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000483, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5064, - label = "C/H2/CsS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5065, - label = "C/H2/CsS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.000458, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5066, - label = "C/H2/CsS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00277, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5067, - label = "C/H2/CsS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000877, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5068, - label = "C/H2/CsS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000317, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5069, - label = "C/H2/CsS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00323, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5070, - label = "C/H2/CsS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000125, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5071, - label = "C/H2/CsS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00504, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5072, - label = "C/H2/CsS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00204, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5073, - label = "C/H2/CsS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (9.61e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5074, - label = "C/H2/CsS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00333, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5075, - label = "C/H2/CsS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00181, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5076, - label = "C/H2/CsS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00154, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5077, - label = "C/H2/CsS;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00424, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5078, - label = "C/H2/CsS;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00615, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5079, - label = "C/H2/CsS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000313, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5080, - label = "C/H2/CsS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000844, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5081, - label = "C/H2/CsS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00047, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5082, - label = "C/H2/CsS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00165, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5083, - label = "C/H2/CsS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00246, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5084, - label = "C/H2/CsS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.00109, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5085, - label = "C/H2/CsS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0013, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5086, - label = "C/H2/CsS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0133, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5087, - label = "C/H2/CsS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00329, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5088, - label = "C/H2/CsS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000406, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5089, - label = "C/H2/CsS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.0065, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5090, - label = "C/H2/CsS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00166, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5091, - label = "C/H2/CsS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.00167, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5092, - label = "C/H2/CsS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00063, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5093, - label = "C/H2/CsS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000788, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5094, - label = "C/H2/CsS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.000273, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5095, - label = "C/H2/CsS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0115, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5096, - label = "C/H2/CsS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00703, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5097, - label = "C/H2/CsS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00347, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5098, - label = "C/H2/CsS;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00481, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5099, - label = "C/H2/CsS;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0135, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5100, - label = "C/H/Cs2S;H_rad", - kinetics = ArrheniusEP( - A = (0.0699, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5101, - label = "C/H/Cs2S;C_methyl", - kinetics = ArrheniusEP( - A = (0.00166, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5102, - label = "C/H/Cs2S;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000183, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5103, - label = "C/H3/S;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000154, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5103, - label = "C/H/Cs2S;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000166, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5104, - label = "C/H/Cs2S;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000131, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5105, - label = "C/H/Cs2S;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00239, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5106, - label = "C/H/Cs2S;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00116, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5107, - label = "C/H/Cs2S;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000142, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5108, - label = "C/H/Cs2S;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00383, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5109, - label = "C/H/Cs2S;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.000135, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5110, - label = "C/H/Cs2S;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00122, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5111, - label = "C/H/Cs2S;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000315, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5112, - label = "C/H/Cs2S;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (9.28e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5113, - label = "C/H/Cs2S;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00116, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5114, - label = "C/H/Cs2S;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (3.68e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5115, - label = "C/H/Cs2S;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00221, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5116, - label = "C/H/Cs2S;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000732, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5117, - label = "C/H/Cs2S;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (2.82e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5118, - label = "C/H/Cs2S;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00179, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5119, - label = "C/H/Cs2S;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.000791, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5120, - label = "C/H/Cs2S;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.000824, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5121, - label = "C/H/Cs2S;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00227, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5122, - label = "C/H/Cs2S;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0027, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5123, - label = "C/H/Cs2S;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000162, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5124, - label = "C/H/Cs2S;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000356, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5125, - label = "C/H/Cs2S;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000162, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5126, - label = "C/H/Cs2S;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.000603, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5127, - label = "C/H/Cs2S;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.000736, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5128, - label = "C/H/Cs2S;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000266, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5129, - label = "C/H/Cs2S;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.000474, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-6.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5130, - label = "C/H/Cs2S;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.00713, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5131, - label = "C/H/Cs2S;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00139, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5132, - label = "C/H/Cs2S;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.00014, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5133, - label = "C/H/Cs2S;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.00229, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5134, - label = "C/H/Cs2S;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.000477, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5135, - label = "C/H/Cs2S;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.000707, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5136, - label = "C/H/Cs2S;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000218, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5137, - label = "C/H/Cs2S;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000334, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5138, - label = "C/H/Cs2S;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (9.44e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5139, - label = "C/H/Cs2S;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.00615, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5140, - label = "C/H/Cs2S;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00308, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5141, - label = "C/H/Cs2S;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00179, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5142, - label = "C/H/Cs2S;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00258, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5143, - label = "C/H/Cs2S;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00721, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5144, - label = "C/H3/CS;H_rad", - kinetics = ArrheniusEP( - A = (0.139, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5145, - label = "C/H3/CS;C_methyl", - kinetics = ArrheniusEP( - A = (0.0033, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5146, - label = "C/H3/CS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000387, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5147, - label = "C/H3/CS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000374, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5148, - label = "C/H2/CsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000361, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5148, - label = "C/H3/CS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000313, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5149, - label = "C/H3/CS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00138, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5150, - label = "C/H3/CS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000713, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5151, - label = "C/H3/CS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (9.26e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5152, - label = "C/H3/CS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.000643, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5153, - label = "C/H3/CS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (2.4e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (26.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5154, - label = "C/H3/CS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.000968, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5155, - label = "C/H3/CS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000266, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5156, - label = "C/H3/CS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (8.34e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5157, - label = "C/H3/CS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000368, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5158, - label = "C/H3/CS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (1.24e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5159, - label = "C/H3/CS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00128, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5160, - label = "C/H3/CS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00045, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5161, - label = "C/H3/CS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (1.84e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5162, - label = "C/H3/CS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00356, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5163, - label = "C/H3/CS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00168, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5164, - label = "C/H3/CS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00164, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5165, - label = "C/H3/CS;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00453, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5166, - label = "C/H3/CS;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00156, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5167, - label = "C/H3/CS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000315, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5168, - label = "C/H3/CS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000736, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5169, - label = "C/H3/CS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000356, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5170, - label = "C/H3/CS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00281, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5171, - label = "C/H3/CS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00365, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5172, - label = "C/H3/CS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.0014, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5173, - label = "C/H3/CS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.00221, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5174, - label = "C/H3/CS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0142, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5175, - label = "C/H3/CS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.000786, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5176, - label = "C/H3/CS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (8.42e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5177, - label = "C/H3/CS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.0104, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5178, - label = "C/H3/CS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00231, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (30.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5179, - label = "C/H3/CS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.000548, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5180, - label = "C/H3/CS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00018, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5181, - label = "C/H3/CS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000188, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5182, - label = "C/H3/CS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (5.67e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5183, - label = "C/H3/CS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0123, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5184, - label = "C/H3/CS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00652, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5185, - label = "C/H3/CS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00348, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5186, - label = "C/H3/CS;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00514, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5187, - label = "C/H3/CS;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0144, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5188, - label = "C/H2/CSCs;H_rad", - kinetics = ArrheniusEP( - A = (0.198, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5189, - label = "C/H2/CSCs;C_methyl", - kinetics = ArrheniusEP( - A = (0.00469, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5190, - label = "C/H2/CSCs;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00045, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5191, - label = "C/H2/CSCs;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000354, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5192, - label = "C/H2/CSCs;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000242, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5193, - label = "C/H/Cs2S;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000193, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5193, - label = "C/H2/CSCs;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00161, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5194, - label = "C/H2/CSCs;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000679, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5195, - label = "C/H2/CSCs;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (7.2e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5196, - label = "C/H2/CSCs;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.000615, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5197, - label = "C/H2/CSCs;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (1.88e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5198, - label = "C/H2/CSCs;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00113, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5199, - label = "C/H2/CSCs;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000253, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5200, - label = "C/H2/CSCs;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (6.48e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5201, - label = "C/H2/CSCs;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000352, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5202, - label = "C/H2/CSCs;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (9.67e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5203, - label = "C/H2/CSCs;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00149, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5204, - label = "C/H2/CSCs;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000429, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5205, - label = "C/H2/CSCs;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (1.43e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5206, - label = "C/H2/CSCs;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00506, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5207, - label = "C/H2/CSCs;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00195, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5208, - label = "C/H2/CSCs;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00233, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5209, - label = "C/H2/CSCs;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00644, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5210, - label = "C/H2/CSCs;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00182, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5211, - label = "C/H2/CSCs;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000431, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5212, - label = "C/H2/CSCs;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000823, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5213, - label = "C/H2/CSCs;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000325, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5214, - label = "C/H2/CSCs;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00273, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5215, - label = "C/H2/CSCs;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00289, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5216, - label = "C/H2/CSCs;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000908, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5217, - label = "C/H2/CSCs;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.00215, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-10.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5218, - label = "C/H2/CSCs;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0202, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5219, - label = "C/H2/CSCs;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.000883, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5220, - label = "C/H2/CSCs;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (7.73e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5221, - label = "C/H2/CSCs;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.00977, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5222, - label = "C/H2/CSCs;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00177, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5223, - label = "C/H2/CSCs;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.000616, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5224, - label = "C/H2/CSCs;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000165, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5225, - label = "C/H2/CSCs;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000212, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5226, - label = "C/H2/CSCs;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (5.2e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5227, - label = "C/H2/CSCs;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0174, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5228, - label = "C/H2/CSCs;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00757, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5229, - label = "C/H2/CSCs;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00477, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5230, - label = "C/H2/CSCs;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0073, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5231, - label = "C/H2/CSCs;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0204, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5232, - label = "C/H/Cs2CS;H_rad", - kinetics = ArrheniusEP( - A = (0.131, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5233, - label = "C/H/Cs2CS;C_methyl", - kinetics = ArrheniusEP( - A = (0.0031, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5234, - label = "C/H/Cs2CS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000242, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5235, - label = "C/H/Cs2CS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000156, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5236, - label = "C/H/Cs2CS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (8.72e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5237, - label = "C/H/Cs2CS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.000872, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5238, - label = "C/H3/CS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000386, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5238, - label = "C/H/Cs2CS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.0003, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5239, - label = "C/H/Cs2CS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (2.6e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5240, - label = "C/H/Cs2CS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.000273, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5241, - label = "C/H/Cs2CS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (6.81e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5242, - label = "C/H/Cs2CS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.000611, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5243, - label = "C/H/Cs2CS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000112, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5244, - label = "C/H/Cs2CS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (2.34e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5245, - label = "C/H/Cs2CS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000156, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5246, - label = "C/H/Cs2CS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (3.51e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5247, - label = "C/H/Cs2CS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.000808, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5248, - label = "C/H/Cs2CS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00019, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5249, - label = "C/H/Cs2CS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (5.17e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5250, - label = "C/H/Cs2CS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00334, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5251, - label = "C/H/Cs2CS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00105, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5252, - label = "C/H/Cs2CS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00154, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5253, - label = "C/H/Cs2CS;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00425, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5254, - label = "C/H/Cs2CS;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.000986, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5255, - label = "C/H/Cs2CS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000274, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5256, - label = "C/H/Cs2CS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000428, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5257, - label = "C/H/Cs2CS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000138, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5258, - label = "C/H/Cs2CS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00123, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5259, - label = "C/H/Cs2CS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00107, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5260, - label = "C/H/Cs2CS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000273, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5261, - label = "C/H/Cs2CS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.000969, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-13.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5262, - label = "C/H/Cs2CS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0133, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5263, - label = "C/H/Cs2CS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.000461, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5264, - label = "C/H/Cs2CS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (3.3e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5265, - label = "C/H/Cs2CS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.00425, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5266, - label = "C/H/Cs2CS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.000627, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5267, - label = "C/H/Cs2CS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.000321, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5268, - label = "C/H/Cs2CS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (7.03e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5269, - label = "C/H/Cs2CS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00011, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5270, - label = "C/H/Cs2CS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (2.22e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5271, - label = "C/H/Cs2CS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0115, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5272, - label = "C/H/Cs2CS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00408, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5273, - label = "C/H/Cs2CS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00304, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5274, - label = "C/H/Cs2CS;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00482, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5275, - label = "C/H/Cs2CS;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0135, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5276, - label = "Cd/H/NonDeS;H_rad", - kinetics = ArrheniusEP( - A = (0.187, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5277, - label = "Cd/H/NonDeS;C_methyl", - kinetics = ArrheniusEP( - A = (0.00444, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5278, - label = "Cd/H/NonDeS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000521, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5279, - label = "Cd/H/NonDeS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000502, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5280, - label = "Cd/H/NonDeS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000421, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5281, - label = "Cd/H/NonDeS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00186, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5282, - label = "Cd/H/NonDeS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000959, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5283, - label = "C/H2/CSCs;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000548, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5283, - label = "Cd/H/NonDeS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000124, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5284, - label = "Cd/H/NonDeS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.000864, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5285, - label = "Cd/H/NonDeS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (3.23e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5286, - label = "Cd/H/NonDeS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0013, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5287, - label = "Cd/H/NonDeS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000357, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5288, - label = "Cd/H/NonDeS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000112, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5289, - label = "Cd/H/NonDeS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000495, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5290, - label = "Cd/H/NonDeS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (1.66e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5291, - label = "Cd/H/NonDeS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00172, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5292, - label = "Cd/H/NonDeS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000605, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5293, - label = "Cd/H/NonDeS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (2.47e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5294, - label = "Cd/H/NonDeS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00478, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5295, - label = "Cd/H/NonDeS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00225, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5296, - label = "Cd/H/NonDeS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00221, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5297, - label = "Cd/H/NonDeS;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00609, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5298, - label = "Cd/H/NonDeS;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0021, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5299, - label = "Cd/H/NonDeS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000423, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5300, - label = "Cd/H/NonDeS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000989, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5301, - label = "Cd/H/NonDeS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000478, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5302, - label = "Cd/H/NonDeS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00378, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5303, - label = "Cd/H/NonDeS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0049, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5304, - label = "Cd/H/NonDeS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.00188, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5305, - label = "Cd/H/NonDeS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.00297, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5306, - label = "Cd/H/NonDeS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0191, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5307, - label = "Cd/H/NonDeS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5308, - label = "Cd/H/NonDeS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000113, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5309, - label = "Cd/H/NonDeS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.014, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5310, - label = "Cd/H/NonDeS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.0031, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5311, - label = "Cd/H/NonDeS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.000736, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5312, - label = "Cd/H/NonDeS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000241, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5313, - label = "Cd/H/NonDeS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000253, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5314, - label = "Cd/H/NonDeS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (7.61e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5315, - label = "Cd/H/NonDeS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0165, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5316, - label = "Cd/H/NonDeS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00876, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5317, - label = "Cd/H/NonDeS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00468, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5318, - label = "Cd/H/NonDeS;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00691, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5319, - label = "Cd/H/NonDeS;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0193, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5320, - label = "Cd/H/CS;H_rad", - kinetics = ArrheniusEP( - A = (0.5, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5321, - label = "Cd/H/CS;C_methyl", - kinetics = ArrheniusEP( - A = (0.0118, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5322, - label = "Cd/H/CS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00203, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5323, - label = "Cd/H/CS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00287, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5324, - label = "Cd/H/CS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00351, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5325, - label = "Cd/H/CS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0321, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5326, - label = "Cd/H/CS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.0242, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5327, - label = "Cd/H/CS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.0046, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5328, - label = "C/H/Cs2CS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000362, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5328, - label = "Cd/H/CS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0966, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (32.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5329, - label = "Cd/H/CS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00528, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (32.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5330, - label = "Cd/H/CS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0164, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5331, - label = "Cd/H/CS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00657, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5332, - label = "Cd/H/CS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.00301, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5333, - label = "Cd/H/CS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.0293, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (26.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5334, - label = "Cd/H/CS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.00144, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5335, - label = "Cd/H/CS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0297, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5336, - label = "Cd/H/CS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.0153, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5337, - label = "Cd/H/CS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.000915, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5338, - label = "Cd/H/CS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0128, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5339, - label = "Cd/H/CS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.0088, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5340, - label = "Cd/H/CS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00589, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5341, - label = "Cd/H/CS;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0162, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5342, - label = "Cd/H/CS;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0363, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5343, - label = "Cd/H/CS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00473, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5344, - label = "Cd/H/CS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.0162, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5345, - label = "Cd/H/CS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.0114, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5346, - label = "Cd/H/CS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0387, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5347, - label = "Cd/H/CS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0734, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (28.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5348, - label = "Cd/H/CS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.0413, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (30.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5349, - label = "Cd/H/CS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0304, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5350, - label = "Cd/H/CS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.051, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5351, - label = "Cd/H/CS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0765, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5352, - label = "Cd/H/CS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.012, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5353, - label = "Cd/H/CS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.602, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (35.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5354, - label = "Cd/H/CS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.195, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (36.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5355, - label = "Cd/H/CS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0388, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5356, - label = "Cd/H/CS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.0186, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5357, - label = "Cd/H/CS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.0183, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5358, - label = "Cd/H/CS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00807, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5359, - label = "Cd/H/CS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.044, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5360, - label = "Cd/H/CS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0342, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5361, - label = "Cd/H/CS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0524, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5362, - label = "Cd/H/CS;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0184, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5363, - label = "Cd/H/CS;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0515, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5364, - label = "C/H2/CdS;H_rad", - kinetics = ArrheniusEP( - A = (0.205, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5365, - label = "C/H2/CdS;C_methyl", - kinetics = ArrheniusEP( - A = (0.00485, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5366, - label = "C/H2/CdS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000659, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5367, - label = "C/H2/CdS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000735, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5368, - label = "C/H2/CdS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000712, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5369, - label = "C/H2/CdS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0027, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5370, - label = "C/H2/CdS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00161, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5371, - label = "C/H2/CdS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000242, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5372, - label = "C/H2/CdS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00167, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5373, - label = "Cd/H/NonDeS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000518, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5373, - label = "C/H2/CdS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (7.21e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5374, - label = "C/H2/CdS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00138, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5375, - label = "C/H2/CdS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000437, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5376, - label = "C/H2/CdS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000159, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5377, - label = "C/H2/CdS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000506, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5378, - label = "C/H2/CdS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (1.97e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5379, - label = "C/H2/CdS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0025, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5380, - label = "C/H2/CdS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00102, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5381, - label = "C/H2/CdS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (4.81e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5382, - label = "C/H2/CdS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00523, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5383, - label = "C/H2/CdS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00285, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5384, - label = "C/H2/CdS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00241, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5385, - label = "C/H2/CdS;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00666, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5386, - label = "C/H2/CdS;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00305, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5387, - label = "C/H2/CdS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000404, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5388, - label = "C/H2/CdS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00109, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5389, - label = "C/H2/CdS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00061, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5390, - label = "C/H2/CdS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.000584, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5391, - label = "C/H2/CdS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.000876, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5392, - label = "C/H2/CdS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000389, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5393, - label = "C/H2/CdS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.000459, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-9.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5394, - label = "C/H2/CdS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0209, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5395, - label = "C/H2/CdS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00134, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5396, - label = "C/H2/CdS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000166, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5397, - label = "C/H2/CdS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.00189, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5398, - label = "C/H2/CdS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.000484, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5399, - label = "C/H2/CdS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.00068, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5400, - label = "C/H2/CdS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000258, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5401, - label = "C/H2/CdS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000321, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5402, - label = "C/H2/CdS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.000112, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5403, - label = "C/H2/CdS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.018, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5404, - label = "C/H2/CdS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0111, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5405, - label = "C/H2/CdS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00447, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5406, - label = "C/H2/CdS;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00755, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5407, - label = "C/H2/CdS;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0211, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5408, - label = "C/H/CSCsS;H_rad", - kinetics = ArrheniusEP( - A = (0.137, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5409, - label = "C/H/CSCsS;C_methyl", - kinetics = ArrheniusEP( - A = (0.00324, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5410, - label = "C/H/CSCsS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00036, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5411, - label = "C/H/CSCsS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000328, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5412, - label = "C/H/CSCsS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000259, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5413, - label = "C/H/CSCsS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00148, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5414, - label = "C/H/CSCsS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000721, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5415, - label = "C/H/CSCsS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (8.84e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5416, - label = "C/H/CSCsS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00075, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5417, - label = "C/H/CSCsS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (2.65e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5418, - label = "Cd/H/CS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00138, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5418, - label = "C/H/CSCsS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.000754, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5419, - label = "C/H/CSCsS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000196, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5420, - label = "C/H/CSCsS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (5.8e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5421, - label = "C/H/CSCsS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000228, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5422, - label = "C/H/CSCsS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (7.23e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5423, - label = "C/H/CSCsS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00137, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5424, - label = "C/H/CSCsS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000455, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5425, - label = "C/H/CSCsS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (1.76e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5426, - label = "C/H/CSCsS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0035, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5427, - label = "C/H/CSCsS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00156, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5428, - label = "C/H/CSCsS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00161, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5429, - label = "C/H/CSCsS;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00445, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5430, - label = "C/H/CSCsS;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00167, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5431, - label = "C/H/CSCsS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00026, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5432, - label = "C/H/CSCsS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000574, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5433, - label = "C/H/CSCsS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000262, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5434, - label = "C/H/CSCsS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.000267, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5435, - label = "C/H/CSCsS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.000327, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5436, - label = "C/H/CSCsS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000119, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5437, - label = "C/H/CSCsS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.00021, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-12.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5438, - label = "C/H/CSCsS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.014, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5439, - label = "C/H/CSCsS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.000708, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5440, - label = "C/H/CSCsS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (7.16e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5441, - label = "C/H/CSCsS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.000832, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5442, - label = "C/H/CSCsS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.000174, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5443, - label = "C/H/CSCsS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.000359, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5444, - label = "C/H/CSCsS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000111, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5445, - label = "C/H/CSCsS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00017, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5446, - label = "C/H/CSCsS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (4.82e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5447, - label = "C/H/CSCsS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.012, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5448, - label = "C/H/CSCsS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00605, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5449, - label = "C/H/CSCsS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00288, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5450, - label = "C/H/CSCsS;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00505, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5451, - label = "C/H/CSCsS;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0141, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5452, - label = "C/H2/CSS;H_rad", - kinetics = ArrheniusEP( - A = (0.309, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5453, - label = "C/H2/CSS;C_methyl", - kinetics = ArrheniusEP( - A = (0.00733, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5454, - label = "C/H2/CSS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000829, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5455, - label = "C/H2/CSS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00077, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5456, - label = "C/H2/CSS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000622, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5457, - label = "C/H2/CSS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00242, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5458, - label = "C/H2/CSS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00121, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5459, - label = "C/H2/CSS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000151, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5460, - label = "C/H2/CSS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.000892, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5461, - label = "C/H2/CSS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (3.21e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5462, - label = "C/H2/CSS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0017, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5463, - label = "C/H2/CdS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000567, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5463, - label = "C/H2/CSS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000449, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5464, - label = "C/H2/CSS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000136, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5465, - label = "C/H2/CSS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000511, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5466, - label = "C/H2/CSS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (1.66e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5467, - label = "C/H2/CSS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00225, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5468, - label = "C/H2/CSS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000761, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5469, - label = "C/H2/CSS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (3e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5470, - label = "C/H2/CSS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0079, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5471, - label = "C/H2/CSS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00359, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5472, - label = "C/H2/CSS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00365, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5473, - label = "C/H2/CSS;Cb_rad", - kinetics = ArrheniusEP( - A = (0.01, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5474, - label = "C/H2/CSS;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00274, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5475, - label = "C/H2/CSS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000184, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5476, - label = "C/H2/CSS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000414, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5477, - label = "C/H2/CSS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000193, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5478, - label = "C/H2/CSS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00149, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5479, - label = "C/H2/CSS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00186, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5480, - label = "C/H2/CSS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000689, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5481, - label = "C/H2/CSS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.00117, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5482, - label = "C/H2/CSS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0316, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5483, - label = "C/H2/CSS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.000363, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5484, - label = "C/H2/CSS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (3.75e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5485, - label = "C/H2/CSS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.00145, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5486, - label = "C/H2/CSS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00031, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5487, - label = "C/H2/CSS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.000253, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5488, - label = "C/H2/CSS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (7.99e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5489, - label = "C/H2/CSS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (8.69e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5490, - label = "C/H2/CSS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (2.52e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5491, - label = "C/H2/CSS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0272, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5492, - label = "C/H2/CSS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0139, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5493, - label = "C/H2/CSS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00203, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5494, - label = "C/H2/CSS;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0114, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5495, - label = "C/H2/CSS;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0319, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5496, - label = "C/H/CSCsS;H_rad", - kinetics = ArrheniusEP( - A = (0.266, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5497, - label = "C/H/CSCsS;C_methyl", - kinetics = ArrheniusEP( - A = (0.00629, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5498, - label = "C/H/CSCsS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000581, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5499, - label = "C/H/CSCsS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000441, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5500, - label = "C/H/CSCsS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000291, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5501, - label = "C/H/CSCsS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00171, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5502, - label = "C/H/CSCsS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000695, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5503, - label = "C/H/CSCsS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (7.1e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5504, - label = "C/H/CSCsS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.000516, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5505, - label = "C/H/CSCsS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (1.52e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5506, - label = "C/H/CSCsS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0012, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5507, - label = "C/H/CSCsS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000259, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5508, - label = "C/H/CSCsS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (6.39e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5508, - label = "C/H/CSCsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000379, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5509, - label = "C/H/CSCsS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000296, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5510, - label = "C/H/CSCsS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (7.82e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5511, - label = "C/H/CSCsS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00158, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5512, - label = "C/H/CSCsS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000438, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5513, - label = "C/H/CSCsS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (1.41e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5514, - label = "C/H/CSCsS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00679, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5515, - label = "C/H/CSCsS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00252, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5516, - label = "C/H/CSCsS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00313, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5517, - label = "C/H/CSCsS;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00863, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5518, - label = "C/H/CSCsS;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00193, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5519, - label = "C/H/CSCsS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000152, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5520, - label = "C/H/CSCsS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00028, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5521, - label = "C/H/CSCsS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000107, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5522, - label = "C/H/CSCsS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.000874, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5523, - label = "C/H/CSCsS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.000892, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5524, - label = "C/H/CSCsS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.00027, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5525, - label = "C/H/CSCsS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.000687, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-14.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5526, - label = "C/H/CSCsS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0271, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5527, - label = "C/H/CSCsS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.000247, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5528, - label = "C/H/CSCsS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (2.08e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5529, - label = "C/H/CSCsS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.000822, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5530, - label = "C/H/CSCsS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.000143, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5531, - label = "C/H/CSCsS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.000172, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5532, - label = "C/H/CSCsS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (4.44e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5533, - label = "C/H/CSCsS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (5.91e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5534, - label = "C/H/CSCsS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (1.4e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5535, - label = "C/H/CSCsS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0234, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5536, - label = "C/H/CSCsS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00979, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5537, - label = "C/H/CSCsS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00168, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5538, - label = "C/H/CSCsS;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0098, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5539, - label = "C/H/CSCsS;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0274, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5540, - label = "C/H2/CtS;H_rad", - kinetics = ArrheniusEP( - A = (0.143, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5541, - label = "C/H2/CtS;C_methyl", - kinetics = ArrheniusEP( - A = (0.00339, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5542, - label = "C/H2/CtS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000461, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5543, - label = "C/H2/CtS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000514, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5544, - label = "C/H2/CtS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000498, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5545, - label = "C/H2/CtS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00189, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5546, - label = "C/H2/CtS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00113, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5547, - label = "C/H2/CtS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000169, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5548, - label = "C/H2/CtS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00117, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5549, - label = "C/H2/CtS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (5.04e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5550, - label = "C/H2/CtS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00239, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5551, - label = "C/H2/CtS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000759, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5552, - label = "C/H2/CtS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000275, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5553, - label = "C/H2/CSS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000856, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5553, - label = "C/H2/CtS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00218, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5554, - label = "C/H2/CtS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (8.49e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5555, - label = "C/H2/CtS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00175, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5556, - label = "C/H2/CtS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000711, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5557, - label = "C/H2/CtS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (3.36e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5558, - label = "C/H2/CtS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00366, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5559, - label = "C/H2/CtS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00199, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5560, - label = "C/H2/CtS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00169, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5561, - label = "C/H2/CtS;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00466, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5562, - label = "C/H2/CtS;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00213, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5563, - label = "C/H2/CtS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000282, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5564, - label = "C/H2/CtS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000763, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5565, - label = "C/H2/CtS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000427, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5566, - label = "C/H2/CtS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.000561, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5567, - label = "C/H2/CtS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.000842, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5568, - label = "C/H2/CtS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000374, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5569, - label = "C/H2/CtS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.000441, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-8.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5570, - label = "C/H2/CtS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0146, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5571, - label = "C/H2/CtS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.000936, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5572, - label = "C/H2/CtS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.000116, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5573, - label = "C/H2/CtS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.00182, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5574, - label = "C/H2/CtS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.000465, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5575, - label = "C/H2/CtS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.00118, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5576, - label = "C/H2/CtS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000448, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5577, - label = "C/H2/CtS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000224, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5578, - label = "C/H2/CtS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (7.81e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5579, - label = "C/H2/CtS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0126, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5580, - label = "C/H2/CtS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00775, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5581, - label = "C/H2/CtS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00312, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5582, - label = "C/H2/CtS;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00528, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5583, - label = "C/H2/CtS;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0148, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5584, - label = "C/H/CtCsS;H_rad", - kinetics = ArrheniusEP( - A = (0.175, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5585, - label = "C/H/CtCsS;C_methyl", - kinetics = ArrheniusEP( - A = (0.00416, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5586, - label = "C/H/CtCsS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000461, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5587, - label = "C/H/CtCsS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00042, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5588, - label = "C/H/CtCsS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000332, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5589, - label = "C/H/CtCsS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00189, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5590, - label = "C/H/CtCsS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000924, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5591, - label = "C/H/CtCsS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000113, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5592, - label = "C/H/CtCsS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.000961, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5593, - label = "C/H/CtCsS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (3.39e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5594, - label = "C/H/CtCsS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0024, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5595, - label = "C/H/CtCsS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000622, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5596, - label = "C/H/CtCsS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000184, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5597, - label = "C/H/CtCsS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.0018, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5598, - label = "C/H/CSCsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000735, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5598, - label = "C/H/CtCsS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (5.71e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5599, - label = "C/H/CtCsS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00176, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5600, - label = "C/H/CtCsS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000583, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5601, - label = "C/H/CtCsS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (2.25e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5602, - label = "C/H/CtCsS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00448, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5603, - label = "C/H/CtCsS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00199, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5604, - label = "C/H/CtCsS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00207, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5605, - label = "C/H/CtCsS;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0057, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5606, - label = "C/H/CtCsS;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00214, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5607, - label = "C/H/CtCsS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000333, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5608, - label = "C/H/CtCsS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000736, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5609, - label = "C/H/CtCsS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000336, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5610, - label = "C/H/CtCsS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00047, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5611, - label = "C/H/CtCsS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.000575, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5612, - label = "C/H/CtCsS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000209, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5613, - label = "C/H/CtCsS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.000369, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5614, - label = "C/H/CtCsS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0179, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5615, - label = "C/H/CtCsS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.000907, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5616, - label = "C/H/CtCsS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (9.18e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5617, - label = "C/H/CtCsS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.00146, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5618, - label = "C/H/CtCsS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.000306, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5619, - label = "C/H/CtCsS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.00114, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5620, - label = "C/H/CtCsS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000354, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5621, - label = "C/H/CtCsS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000217, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5622, - label = "C/H/CtCsS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (6.18e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5623, - label = "C/H/CtCsS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0154, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5624, - label = "C/H/CtCsS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00775, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5625, - label = "C/H/CtCsS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00369, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5626, - label = "C/H/CtCsS;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00647, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5627, - label = "C/H/CtCsS;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0181, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5628, - label = "C/H2/CbS;H_rad", - kinetics = ArrheniusEP( - A = (0.135, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5629, - label = "C/H2/CbS;C_methyl", - kinetics = ArrheniusEP( - A = (0.00321, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5630, - label = "C/H2/CbS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000436, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5631, - label = "C/H2/CbS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000486, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5632, - label = "C/H2/CbS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000471, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5633, - label = "C/H2/CbS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00178, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5634, - label = "C/H2/CbS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00107, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5635, - label = "C/H2/CbS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00016, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5636, - label = "C/H2/CbS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0011, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5637, - label = "C/H2/CbS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (4.77e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5638, - label = "C/H2/CbS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00091, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5639, - label = "C/H2/CbS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.000289, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5640, - label = "C/H2/CbS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000105, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5641, - label = "C/H2/CbS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000335, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5642, - label = "C/H2/CbS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (1.3e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5643, - label = "C/H2/CtS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000397, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5643, - label = "C/H2/CbS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00165, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5644, - label = "C/H2/CbS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000672, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5645, - label = "C/H2/CbS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (3.18e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5646, - label = "C/H2/CbS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00346, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5647, - label = "C/H2/CbS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00189, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5648, - label = "C/H2/CbS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0016, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5649, - label = "C/H2/CbS;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0044, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5650, - label = "C/H2/CbS;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00202, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5651, - label = "C/H2/CbS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000267, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5652, - label = "C/H2/CbS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000722, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5653, - label = "C/H2/CbS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000404, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5654, - label = "C/H2/CbS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.000386, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5655, - label = "C/H2/CbS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.000579, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5656, - label = "C/H2/CbS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000258, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5657, - label = "C/H2/CbS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.000304, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5658, - label = "C/H2/CbS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0138, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5659, - label = "C/H2/CbS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.000886, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5660, - label = "C/H2/CbS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.00011, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5661, - label = "C/H2/CbS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.00125, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5662, - label = "C/H2/CbS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00032, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5663, - label = "C/H2/CbS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.000449, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5664, - label = "C/H2/CbS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00017, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5665, - label = "C/H2/CbS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000212, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5666, - label = "C/H2/CbS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (7.38e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5667, - label = "C/H2/CbS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0119, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5668, - label = "C/H2/CbS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00733, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5669, - label = "C/H2/CbS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00296, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5670, - label = "C/H2/CbS;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00499, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5671, - label = "C/H2/CbS;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.014, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5672, - label = "C/H/CbCsS;H_rad", - kinetics = ArrheniusEP( - A = (0.0766, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5673, - label = "C/H/CbCsS;C_methyl", - kinetics = ArrheniusEP( - A = (0.00182, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5674, - label = "C/H/CbCsS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000201, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5675, - label = "C/H/CbCsS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000183, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5676, - label = "C/H/CbCsS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000145, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5677, - label = "C/H/CbCsS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.000828, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5678, - label = "C/H/CbCsS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.000404, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5679, - label = "C/H/CbCsS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (4.95e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5680, - label = "C/H/CbCsS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.00042, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5681, - label = "C/H/CbCsS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (1.48e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5682, - label = "C/H/CbCsS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.000423, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5683, - label = "C/H/CbCsS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00011, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5684, - label = "C/H/CbCsS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (3.25e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5685, - label = "C/H/CbCsS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.000128, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5686, - label = "C/H/CbCsS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (4.05e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5687, - label = "C/H/CbCsS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.000768, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5688, - label = "C/H/CtCsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000486, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5688, - label = "C/H/CbCsS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000255, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5689, - label = "C/H/CbCsS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (9.86e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5690, - label = "C/H/CbCsS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00196, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5691, - label = "C/H/CbCsS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.000872, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5692, - label = "C/H/CbCsS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.000904, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5693, - label = "C/H/CbCsS;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00249, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5694, - label = "C/H/CbCsS;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.000937, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5695, - label = "C/H/CbCsS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000146, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5696, - label = "C/H/CbCsS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000322, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5697, - label = "C/H/CbCsS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000147, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5698, - label = "C/H/CbCsS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00015, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5699, - label = "C/H/CbCsS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.000183, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5700, - label = "C/H/CbCsS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (6.65e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5701, - label = "C/H/CbCsS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.000118, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-11.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5702, - label = "C/H/CbCsS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.00783, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5703, - label = "C/H/CbCsS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.000396, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5704, - label = "C/H/CbCsS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (4.01e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5705, - label = "C/H/CbCsS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.000466, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5706, - label = "C/H/CbCsS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (9.75e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5707, - label = "C/H/CbCsS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.000201, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5708, - label = "C/H/CbCsS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (6.23e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5709, - label = "C/H/CbCsS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (9.5e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5710, - label = "C/H/CbCsS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (2.7e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5711, - label = "C/H/CbCsS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.00675, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5712, - label = "C/H/CbCsS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.00339, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5713, - label = "C/H/CbCsS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00161, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5714, - label = "C/H/CbCsS;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00283, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5715, - label = "C/H/CbCsS;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00791, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5716, - label = "CS_pri;H_rad", - kinetics = ArrheniusEP( - A = (0.623, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5717, - label = "CS_pri;C_methyl", - kinetics = ArrheniusEP( - A = (0.0148, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5718, - label = "CS_pri;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00253, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5719, - label = "CS_pri;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00357, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5720, - label = "CS_pri;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00438, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5721, - label = "CS_pri;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.04, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5722, - label = "CS_pri;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.0302, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5723, - label = "CS_pri;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00573, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5724, - label = "CS_pri;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.121, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (26.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5725, - label = "CS_pri;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00659, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5726, - label = "CS_pri;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0204, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5727, - label = "CS_pri;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00819, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5728, - label = "CS_pri;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.00376, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5729, - label = "CS_pri;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.0366, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5730, - label = "CS_pri;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.0018, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5731, - label = "CS_pri;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0371, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5732, - label = "CS_pri;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.0191, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5733, - label = "C/H2/CbS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000375, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5733, - label = "CS_pri;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.00114, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5734, - label = "CS_pri;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.0159, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5735, - label = "CS_pri;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.011, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5736, - label = "CS_pri;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00734, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5737, - label = "CS_pri;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0203, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5738, - label = "CS_pri;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0452, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5739, - label = "CS_pri;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.0059, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5740, - label = "CS_pri;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.0202, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5741, - label = "CS_pri;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.0143, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5742, - label = "CS_pri;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0483, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5743, - label = "CS_pri;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0915, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5744, - label = "CS_pri;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.0514, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5745, - label = "CS_pri;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0379, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5746, - label = "CS_pri;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0636, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5747, - label = "CS_pri;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0954, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5748, - label = "CS_pri;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.015, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5749, - label = "CS_pri;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.751, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (29.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5750, - label = "CS_pri;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.243, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (31.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5751, - label = "CS_pri;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0484, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5752, - label = "CS_pri;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.0232, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5753, - label = "CS_pri;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.0229, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5754, - label = "CS_pri;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.0101, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5755, - label = "CS_pri;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0548, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5756, - label = "CS_pri;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0426, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5757, - label = "CS_pri;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0653, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5758, - label = "CS_pri;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.023, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5759, - label = "CS_pri;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0643, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5760, - label = "CS/H/NonDeC;H_rad", - kinetics = ArrheniusEP( - A = (0.252, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5761, - label = "CS/H/NonDeC;C_methyl", - kinetics = ArrheniusEP( - A = (0.00598, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5762, - label = "CS/H/NonDeC;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000838, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5763, - label = "CS/H/NonDeC;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000966, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5764, - label = "CS/H/NonDeC;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000967, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5765, - label = "CS/H/NonDeC;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0133, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5766, - label = "CS/H/NonDeC;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.0082, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5767, - label = "CS/H/NonDeC;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00127, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5768, - label = "CS/H/NonDeC;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0329, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (23.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5769, - label = "CS/H/NonDeC;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00147, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5770, - label = "CS/H/NonDeC;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00678, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5771, - label = "CS/H/NonDeC;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00222, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5772, - label = "CS/H/NonDeC;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000833, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5773, - label = "CS/H/NonDeC;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00998, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5774, - label = "CS/H/NonDeC;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000401, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5775, - label = "CS/H/NonDeC;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0123, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5776, - label = "CS/H/NonDeC;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00517, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5777, - label = "CS/H/NonDeC;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.000253, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5778, - label = "C/H/CbCsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000212, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5778, - label = "CS/H/NonDeC;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00645, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5779, - label = "CS/H/NonDeC;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00363, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5780, - label = "CS/H/NonDeC;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00298, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5781, - label = "CS/H/NonDeC;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0082, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5782, - label = "CS/H/NonDeC;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.015, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5783, - label = "CS/H/NonDeC;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.0023, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5784, - label = "CS/H/NonDeC;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00643, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5785, - label = "CS/H/NonDeC;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00372, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5786, - label = "CS/H/NonDeC;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0134, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5787, - label = "CS/H/NonDeC;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0207, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5788, - label = "CS/H/NonDeC;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.00951, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5789, - label = "CS/H/NonDeC;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0105, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5790, - label = "CS/H/NonDeC;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0258, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5791, - label = "CS/H/NonDeC;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0306, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5792, - label = "CS/H/NonDeC;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.00391, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5793, - label = "CS/H/NonDeC;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.2, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (26.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5794, - label = "CS/H/NonDeC;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.053, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (27.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5795, - label = "CS/H/NonDeC;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0155, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5796, - label = "CS/H/NonDeC;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00608, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5797, - label = "CS/H/NonDeC;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00733, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5798, - label = "CS/H/NonDeC;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00263, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5799, - label = "CS/H/NonDeC;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0222, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5800, - label = "CS/H/NonDeC;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0141, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5801, - label = "CS/H/NonDeC;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0255, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5802, - label = "CS/H/NonDeC;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00931, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5803, - label = "CS/H/NonDeC;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.026, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5804, - label = "CS/H/NonDeS;H_rad", - kinetics = ArrheniusEP( - A = (0.246, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5805, - label = "CS/H/NonDeS;C_methyl", - kinetics = ArrheniusEP( - A = (0.00582, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5806, - label = "CS/H/NonDeS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000963, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5807, - label = "CS/H/NonDeS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00131, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5808, - label = "CS/H/NonDeS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00155, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5809, - label = "CS/H/NonDeS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0125, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5810, - label = "CS/H/NonDeS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00908, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5811, - label = "CS/H/NonDeS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00166, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5812, - label = "CS/H/NonDeS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0297, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5813, - label = "CS/H/NonDeS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00157, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5814, - label = "CS/H/NonDeS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00636, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5815, - label = "CS/H/NonDeS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00246, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5816, - label = "CS/H/NonDeS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.00109, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5817, - label = "CS/H/NonDeS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00902, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5818, - label = "CS/H/NonDeS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000428, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5819, - label = "CS/H/NonDeS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0116, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5820, - label = "CS/H/NonDeS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00573, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5821, - label = "CS/H/NonDeS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.00033, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5822, - label = "CS/H/NonDeS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00627, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5823, - label = "CS_pri;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00172, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5823, - label = "CS/H/NonDeS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00417, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5824, - label = "CS/H/NonDeS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0029, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5825, - label = "CS/H/NonDeS;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00798, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5826, - label = "CS/H/NonDeS;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0141, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5827, - label = "CS/H/NonDeS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000612, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5828, - label = "CS/H/NonDeS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00202, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5829, - label = "CS/H/NonDeS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00137, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5830, - label = "CS/H/NonDeS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00454, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5831, - label = "CS/H/NonDeS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00829, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5832, - label = "CS/H/NonDeS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.00449, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5833, - label = "CS/H/NonDeS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.00357, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5834, - label = "CS/H/NonDeS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0251, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5835, - label = "CS/H/NonDeS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00783, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5836, - label = "CS/H/NonDeS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.00118, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5837, - label = "CS/H/NonDeS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.0186, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5838, - label = "CS/H/NonDeS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.00579, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5839, - label = "CS/H/NonDeS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.00397, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5840, - label = "CS/H/NonDeS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00184, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5841, - label = "CS/H/NonDeS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00188, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5842, - label = "CS/H/NonDeS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.000795, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5843, - label = "CS/H/NonDeS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0216, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5844, - label = "CS/H/NonDeS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0162, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5845, - label = "CS/H/NonDeS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00677, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5846, - label = "CS/H/NonDeS;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00906, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5847, - label = "CS/H/NonDeS;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0253, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5848, - label = "CS/H/Cd;H_rad", - kinetics = ArrheniusEP( - A = (0.216, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5849, - label = "CS/H/Cd;C_methyl", - kinetics = ArrheniusEP( - A = (0.00512, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5850, - label = "CS/H/Cd;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.000879, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5851, - label = "CS/H/Cd;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00124, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5852, - label = "CS/H/Cd;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00152, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5853, - label = "CS/H/Cd;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0139, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5854, - label = "CS/H/Cd;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.0105, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5855, - label = "CS/H/Cd;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00199, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5856, - label = "CS/H/Cd;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0418, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (26.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5857, - label = "CS/H/Cd;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00228, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (26.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5858, - label = "CS/H/Cd;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00707, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5859, - label = "CS/H/Cd;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00284, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5860, - label = "CS/H/Cd;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.0013, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5861, - label = "CS/H/Cd;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.0127, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5862, - label = "CS/H/Cd;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.000624, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5863, - label = "CS/H/Cd;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0129, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5864, - label = "CS/H/Cd;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00661, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5865, - label = "CS/H/Cd;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.000395, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5866, - label = "CS/H/Cd;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00552, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5867, - label = "CS/H/Cd;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.0038, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5868, - label = "CS/H/NonDeC;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000699, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5868, - label = "CS/H/Cd;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00255, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5869, - label = "CS/H/Cd;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00702, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5870, - label = "CS/H/Cd;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0157, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5871, - label = "CS/H/Cd;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00205, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5872, - label = "CS/H/Cd;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.007, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5873, - label = "CS/H/Cd;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00495, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5874, - label = "CS/H/Cd;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0167, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5875, - label = "CS/H/Cd;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0317, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (22.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5876, - label = "CS/H/Cd;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.0178, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5877, - label = "CS/H/Cd;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0132, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5878, - label = "CS/H/Cd;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0221, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5879, - label = "CS/H/Cd;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0331, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5880, - label = "CS/H/Cd;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.00519, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5881, - label = "CS/H/Cd;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.26, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (29.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5882, - label = "CS/H/Cd;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.0843, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (30.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5883, - label = "CS/H/Cd;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0168, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5884, - label = "CS/H/Cd;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00806, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5885, - label = "CS/H/Cd;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00793, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5886, - label = "CS/H/Cd;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00349, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5887, - label = "CS/H/Cd;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.019, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5888, - label = "CS/H/Cd;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0148, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5889, - label = "CS/H/Cd;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0227, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5890, - label = "CS/H/Cd;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00797, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5891, - label = "CS/H/Cd;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0223, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5892, - label = "CS/H/Ct;H_rad", - kinetics = ArrheniusEP( - A = (0.26, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5893, - label = "CS/H/Ct;C_methyl", - kinetics = ArrheniusEP( - A = (0.00615, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5894, - label = "CS/H/Ct;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00106, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5895, - label = "CS/H/Ct;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00149, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5896, - label = "CS/H/Ct;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.00183, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5897, - label = "CS/H/Ct;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.0167, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5898, - label = "CS/H/Ct;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.0126, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5899, - label = "CS/H/Ct;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.00239, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5900, - label = "CS/H/Ct;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.0502, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5901, - label = "CS/H/Ct;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.00275, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (25.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5902, - label = "CS/H/Ct;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.0085, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5903, - label = "CS/H/Ct;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00341, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5904, - label = "CS/H/Ct;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.00157, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5905, - label = "CS/H/Ct;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.0153, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5906, - label = "CS/H/Ct;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.00075, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5907, - label = "CS/H/Ct;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.0155, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5908, - label = "CS/H/Ct;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.00794, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5909, - label = "CS/H/Ct;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.000475, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5910, - label = "CS/H/Ct;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00663, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5911, - label = "CS/H/Ct;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00457, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5912, - label = "CS/H/Ct;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00306, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5913, - label = "CS/H/NonDeS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00068, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5913, - label = "CS/H/Ct;Cb_rad", - kinetics = ArrheniusEP( - A = (0.00844, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5914, - label = "CS/H/Ct;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0189, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5915, - label = "CS/H/Ct;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.00246, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5916, - label = "CS/H/Ct;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.00841, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5917, - label = "CS/H/Ct;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.00595, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5918, - label = "CS/H/Ct;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.0201, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5919, - label = "CS/H/Ct;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.0381, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (21.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5920, - label = "CS/H/Ct;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.0214, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (24.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5921, - label = "CS/H/Ct;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.0158, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5922, - label = "CS/H/Ct;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.0265, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5923, - label = "CS/H/Ct;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.0398, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5924, - label = "CS/H/Ct;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.00623, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5925, - label = "CS/H/Ct;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.313, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (28.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5926, - label = "CS/H/Ct;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.101, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (29.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5927, - label = "CS/H/Ct;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.0202, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5928, - label = "CS/H/Ct;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.00968, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5929, - label = "CS/H/Ct;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.00953, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (16.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5930, - label = "CS/H/Ct;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.00419, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5931, - label = "CS/H/Ct;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0229, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5932, - label = "CS/H/Ct;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0178, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5933, - label = "CS/H/Ct;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.0272, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5934, - label = "CS/H/Ct;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00958, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5935, - label = "CS/H/Ct;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0268, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5958, - label = "CS/H/Cd;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000598, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 6000, - label = "S_pri;H_rad", - kinetics = ArrheniusEP( - A = (13000, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6001, - label = "S_pri;C_methyl", - kinetics = ArrheniusEP( - A = (235, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6002, - label = "S_pri;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (16.7, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6003, - label = "CS/H/Ct;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000719, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 6003, - label = "S_pri;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (33.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6004, - label = "S_pri;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (129, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6005, - label = "S_pri;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (310, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6006, - label = "S_pri;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (129, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6007, - label = "S_pri;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (110, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6008, - label = "S_pri;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (19.3, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6009, - label = "S_pri;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (121, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (7.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6010, - label = "S_pri;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (116, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (7.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6011, - label = "S_pri;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (20.1, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6012, - label = "S_pri;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (159, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (15.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6013, - label = "S_pri;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (8.52, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (15.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6014, - label = "S_pri;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (113, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6015, - label = "S_pri;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (39.7, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6016, - label = "S_pri;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (12.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6017, - label = "S_pri;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (39.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (12.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6018, - label = "S_pri;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (3.14, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (12.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6019, - label = "S_pri;Cb_rad", - kinetics = ArrheniusEP( - A = (433, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6020, - label = "S_pri;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (83.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6021, - label = "S_pri;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (12.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6022, - label = "S_pri;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (5.39, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6023, - label = "S_pri;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (29.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6024, - label = "S_pri;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (63.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6025, - label = "S_pri;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (19.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6026, - label = "S_pri;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (59.4, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (11.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6027, - label = "S_pri;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (47.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (13.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6028, - label = "S_pri;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (31.3, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (15.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6029, - label = "S_pri;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (181, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6030, - label = "S_pri;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (115, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6031, - label = "S_pri;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (60.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6032, - label = "S_pri;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (14.3, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (8.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6033, - label = "S_pri;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (130, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (19.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6034, - label = "S_pri;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (51.3, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (20.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6035, - label = "S_pri;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (91.4, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6036, - label = "S_pri;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (29.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6037, - label = "S_pri;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (41.1, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6038, - label = "S_pri;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (10.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6039, - label = "S_pri;CS_pri_rad", - kinetics = ArrheniusEP( - A = (644, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6040, - label = "S_pri;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (398, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6041, - label = "S_pri;CS_rad/S", - kinetics = ArrheniusEP( - A = (240, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6042, - label = "S/H/NonDeC;H_rad", - kinetics = ArrheniusEP( - A = (17500, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6043, - label = "S/H/NonDeC;C_methyl", - kinetics = ArrheniusEP( - A = (316, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6044, - label = "S/H/NonDeC;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (20.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6045, - label = "S/H/NonDeC;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (39.1, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6046, - label = "S/H/NonDeC;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (138, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6047, - label = "S/H/NonDeC;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (417, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6048, - label = "S/H/NonDeC;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (161, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6049, - label = "S/H/NonDeC;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (148, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6050, - label = "S/H/NonDeC;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (26, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6051, - label = "S/H/NonDeC;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (217, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6052, - label = "S/H/NonDeC;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (193, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6053, - label = "S/H/NonDeC;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (31, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6054, - label = "S/H/NonDeC;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (381, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6055, - label = "S/H/NonDeC;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (18.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (12.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6056, - label = "S/H/NonDeC;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (189, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6057, - label = "S/H/NonDeC;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (61.4, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6058, - label = "S/H/NonDeC;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (18.4, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6059, - label = "S/H/NonDeC;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (82.4, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6060, - label = "S/H/NonDeC;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (6.02, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (9.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6061, - label = "S/H/NonDeC;Cb_rad", - kinetics = ArrheniusEP( - A = (583, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6062, - label = "S/H/NonDeC;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (150, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6063, - label = "S/H/NonDeC;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (21.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6064, - label = "S/H/NonDeC;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (8.33, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6065, - label = "S/H/NonDeC;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (42.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6066, - label = "S/H/NonDeC;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (85.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6067, - label = "S/H/NonDeC;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (24.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6068, - label = "S/H/NonDeC;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (232, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6069, - label = "S/H/NonDeC;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (172, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (10.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6070, - label = "S/H/NonDeC;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (105, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (12.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6071, - label = "S/H/NonDeC;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (263, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6072, - label = "S/H/NonDeC;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (155, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (8.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6073, - label = "S/H/NonDeC;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (118, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6074, - label = "S/H/NonDeC;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (25.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6075, - label = "S/H/NonDeC;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (549, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (16.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6076, - label = "S/H/NonDeC;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (200, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (17.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6077, - label = "S/H/NonDeC;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (164, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6078, - label = "S/H/NonDeC;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (49.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6079, - label = "S/H/NonDeC;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (79.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6080, - label = "S/H/NonDeC;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (19.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6081, - label = "S/H/NonDeC;CS_pri_rad", - kinetics = ArrheniusEP( - A = (866, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6082, - label = "S/H/NonDeC;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (497, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6083, - label = "S/H/NonDeC;CS_rad/S", - kinetics = ArrheniusEP( - A = (348, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6084, - label = "S/H/Cd;H_rad", - kinetics = ArrheniusEP( - A = (24000, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6085, - label = "S/H/Cd;C_methyl", - kinetics = ArrheniusEP( - A = (433, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6086, - label = "S/H/Cd;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (28.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6087, - label = "S/H/Cd;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (54.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6088, - label = "S/H/Cd;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (197, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-4.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6089, - label = "S/H/Cd;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (571, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6090, - label = "S/H/Cd;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (224, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6091, - label = "S/H/Cd;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (203, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6092, - label = "S/H/Cd;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (35.7, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6093, - label = "S/H/Cd;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (170, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6094, - label = "S/H/Cd;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (152, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6095, - label = "S/H/Cd;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (24.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6096, - label = "S/H/Cd;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (170, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6097, - label = "S/H/Cd;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (8.52, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6098, - label = "S/H/Cd;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (227, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6099, - label = "S/H/Cd;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (74.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6100, - label = "S/H/Cd;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (22.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6101, - label = "S/H/Cd;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (86.7, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (7.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6102, - label = "S/H/Cd;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (6.41, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (7.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6103, - label = "S/H/Cd;Cb_rad", - kinetics = ArrheniusEP( - A = (799, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6104, - label = "S/H/Cd;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (118, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6105, - label = "S/H/Cd;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (17, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6106, - label = "S/H/Cd;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (6.66, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6107, - label = "S/H/Cd;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (64.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6108, - label = "S/H/Cd;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (131, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6109, - label = "S/H/Cd;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (38.3, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6110, - label = "S/H/Cd;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (109, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6111, - label = "S/H/Cd;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (82, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6112, - label = "S/H/Cd;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (50.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (9.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6113, - label = "S/H/Cd;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (398, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6114, - label = "S/H/Cd;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (212, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (7.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6115, - label = "S/H/Cd;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (102, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6116, - label = "S/H/Cd;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (22.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6117, - label = "S/H/Cd;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (285, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (13.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6118, - label = "S/H/Cd;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (105, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (14.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6119, - label = "S/H/Cd;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (218, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6120, - label = "S/H/Cd;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (66.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6121, - label = "S/H/Cd;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (68.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6122, - label = "S/H/Cd;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (17.1, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6123, - label = "S/H/Cd;CS_pri_rad", - kinetics = ArrheniusEP( - A = (1190, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6124, - label = "S/H/Cd;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (689, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6125, - label = "S/H/Cd;CS_rad/S", - kinetics = ArrheniusEP( - A = (527, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6126, - label = "S/H/CS;H_rad", - kinetics = ArrheniusEP( - A = (10800, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6127, - label = "S/H/CS;C_methyl", - kinetics = ArrheniusEP( - A = (195, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6128, - label = "S/H/CS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (8.64, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6129, - label = "S/H/CS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (10.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6130, - label = "S/H/CS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (25.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6131, - label = "S/H/CS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (258, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6132, - label = "S/H/CS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (67, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6133, - label = "S/H/CS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (91.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6134, - label = "S/H/CS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (16.1, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6135, - label = "S/H/CS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (9.36, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6136, - label = "S/H/CS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (5.57, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6137, - label = "S/H/CS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.602, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6138, - label = "S/H/CS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (1.14, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6139, - label = "S/H/CS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (0.0381, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (10.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6140, - label = "S/H/CS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (10.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6141, - label = "S/H/CS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (2.36, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6142, - label = "S/H/CS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.475, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6143, - label = "S/H/CS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.436, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (8.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6144, - label = "S/H/CS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.0214, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6145, - label = "S/H/CS;Cb_rad", - kinetics = ArrheniusEP( - A = (360, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6146, - label = "S/H/CS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (6.48, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6147, - label = "S/H/CS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.621, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6148, - label = "S/H/CS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (0.162, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6149, - label = "S/H/CS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (4.42, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6150, - label = "S/H/CS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (5.91, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6151, - label = "S/H/CS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (1.15, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6152, - label = "S/H/CS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (5.38, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6153, - label = "S/H/CS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (2.69, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6154, - label = "S/H/CS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (1.1, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (10.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6155, - label = "S/H/CS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (27.1, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6156, - label = "S/H/CS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (95.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6157, - label = "S/H/CS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.845, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6158, - label = "S/H/CS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (0.124, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6159, - label = "S/H/CS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (2.12, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (14.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6160, - label = "S/H/CS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.52, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (15.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6161, - label = "S/H/CS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (1.57, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6162, - label = "S/H/CS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.319, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6163, - label = "S/H/CS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.571, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6164, - label = "S/H/CS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (0.0945, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6165, - label = "S/H/CS;CS_pri_rad", - kinetics = ArrheniusEP( - A = (535, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6166, - label = "S/H/CS;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (206, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6167, - label = "S/H/CS;CS_rad/S", - kinetics = ArrheniusEP( - A = (35.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6168, - label = "S/H/Ct;H_rad", - kinetics = ArrheniusEP( - A = (24300, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6169, - label = "S/H/Ct;C_methyl", - kinetics = ArrheniusEP( - A = (438, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6170, - label = "S/H/Ct;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (21, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6171, - label = "S/H/Ct;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (28.7, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6172, - label = "S/H/Ct;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (74, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-7.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6173, - label = "S/H/Ct;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (577, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6174, - label = "S/H/Ct;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (163, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6175, - label = "S/H/Ct;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (205, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6176, - label = "S/H/Ct;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (36.1, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6177, - label = "S/H/Ct;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (153, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6178, - label = "S/H/Ct;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (98.3, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6179, - label = "S/H/Ct;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (11.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6180, - label = "S/H/Ct;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (135, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6181, - label = "S/H/Ct;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (4.89, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6182, - label = "S/H/Ct;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (82.4, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6183, - label = "S/H/Ct;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (19.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6184, - label = "S/H/Ct;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (4.26, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6185, - label = "S/H/Ct;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (11.3, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6186, - label = "S/H/Ct;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (0.603, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6187, - label = "S/H/Ct;Cb_rad", - kinetics = ArrheniusEP( - A = (807, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6188, - label = "S/H/Ct;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (106, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6189, - label = "S/H/Ct;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (11, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6190, - label = "S/H/Ct;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (3.1, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6191, - label = "S/H/Ct;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (68.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6192, - label = "S/H/Ct;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (99.4, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6193, - label = "S/H/Ct;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (20.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6194, - label = "S/H/Ct;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (31, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6195, - label = "S/H/Ct;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (16.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6196, - label = "S/H/Ct;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (7.45, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6197, - label = "S/H/Ct;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (421, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6198, - label = "S/H/Ct;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (214, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6199, - label = "S/H/Cb;H_rad", - kinetics = ArrheniusEP( - A = (19300, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6200, - label = "S/H/Cb;C_methyl", - kinetics = ArrheniusEP( - A = (348, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6201, - label = "S/H/Cb;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (23.2, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6202, - label = "S/H/Cb;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (44.1, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6203, - label = "S/H/Cb;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (158, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6204, - label = "S/H/Cb;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (458, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6205, - label = "S/H/Cb;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (180, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6206, - label = "S/H/Cb;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (163, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6207, - label = "S/H/Cb;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (28.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6208, - label = "S/H/Cb;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (136, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6209, - label = "S/H/Cb;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (122, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6210, - label = "S/H/Cb;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (19.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6211, - label = "S/H/Cb;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (136, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (10.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6212, - label = "S/H/Cb;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (6.83, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6213, - label = "S/H/Cb;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (182, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6214, - label = "S/H/Cb;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (59.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6215, - label = "S/H/Cb;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (18.2, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6216, - label = "S/H/Cb;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (69.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6217, - label = "S/H/Cb;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (5.14, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6218, - label = "S/H/Cb;Cb_rad", - kinetics = ArrheniusEP( - A = (641, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6219, - label = "S/H/Cb;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (94.3, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6220, - label = "S/H/Cb;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (13.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6221, - label = "S/H/Cb;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (5.34, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6222, - label = "S/H/Cb;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (52.1, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6223, - label = "S/H/Cb;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (105, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6224, - label = "S/H/Cb;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (30.7, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6225, - label = "S/H/Cb;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (87.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6226, - label = "S/H/Cb;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (65.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6227, - label = "S/H/Cb;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (40.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (9.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6228, - label = "S/H/Cb;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (320, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6229, - label = "S/H/Cb;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (170, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (7.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6230, - label = "S/H/Cb;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (81.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6231, - label = "S/H/Cb;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (18, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6232, - label = "S/H/Cb;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (229, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (13.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6233, - label = "S/H/Cb;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (84.4, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6234, - label = "S/H/Cb;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (175, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6235, - label = "S/H/Cb;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (53.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6236, - label = "S/H/Cb;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (55, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6237, - label = "S/H/Cb;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (13.7, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6238, - label = "S/H/Cb;CS_pri_rad", - kinetics = ArrheniusEP( - A = (953, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6239, - label = "S/H/Cb;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (553, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6240, - label = "S/H/Cb;CS_rad/S", - kinetics = ArrheniusEP( - A = (423, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6241, - label = "S/H/NonDeS;H_rad", - kinetics = ArrheniusEP( - A = (22200, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6242, - label = "S/H/NonDeS;C_methyl", - kinetics = ArrheniusEP( - A = (400, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6243, - label = "S/H/NonDeS;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (36.3, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6244, - label = "S/H/NonDeS;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (94.2, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6245, - label = "S/H/NonDeS;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (460, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6246, - label = "S/H/NonDeS;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (527, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6247, - label = "S/H/NonDeS;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (282, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6248, - label = "S/H/NonDeS;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (187, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6249, - label = "S/H/NonDeS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (32.9, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6250, - label = "S/H/NonDeS;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (144, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6251, - label = "S/H/NonDeS;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (176, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6252, - label = "S/H/NonDeS;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (39, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6253, - label = "S/H/NonDeS;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (132, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6254, - label = "S/H/NonDeS;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (9.01, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6255, - label = "S/H/NonDeS;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (239, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6256, - label = "S/H/NonDeS;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (107, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6257, - label = "S/H/NonDeS;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (44.3, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6258, - label = "S/H/NonDeS;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (104, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6259, - label = "S/H/NonDeS;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (10.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6260, - label = "S/H/NonDeS;Cb_rad", - kinetics = ArrheniusEP( - A = (737, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6261, - label = "S/H/NonDeS;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (99.4, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6262, - label = "S/H/NonDeS;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (19.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6263, - label = "S/H/NonDeS;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (10.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6264, - label = "S/H/NonDeS;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (59.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6265, - label = "S/H/NonDeS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (164, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6266, - label = "S/H/NonDeS;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (65.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6267, - label = "S/H/NonDeS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (89.5, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6268, - label = "S/H/NonDeS;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (91.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6269, - label = "S/H/NonDeS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (77.2, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6270, - label = "S/H/NonDeS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (366, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (-6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6271, - label = "S/H/NonDeS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (195, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6272, - label = "S/H/NonDeS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (85.6, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6273, - label = "S/H/NonDeS;C_rad/CdCsS", - kinetics = ArrheniusEP( - A = (25.8, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6274, - label = "S/H/NonDeS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (233, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 6275, - label = "S/H/NonDeS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (117, 'cm^3/(mol*s)'), - n = 3.06, - alpha = 0, - E0 = (10, 'kcal/mol'), + E0 = (-0.79, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + rank = 1, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNO2 + OH = H2O + NO2 (B&D #41c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +""", ) entry( - index = 6276, - label = "S/H/NonDeS;C_rad/H/CtS", + index = 3000, + label = "N5dc/H/NonDeOO;C_methyl", kinetics = ArrheniusEP( - A = (228, 'cm^3/(mol*s)'), - n = 3.06, + A = (810000, 'cm^3/(mol*s)'), + n = 1.87, alpha = 0, - E0 = (2.3, 'kcal/mol'), + E0 = (4.84, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + rank = 1, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNO2 + CH3 = NO2 + CH4 (B&D #41d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +""", ) entry( - index = 6277, - label = "S/H/NonDeS;C_rad/CtCsS", + index = 3000, + label = "N5dc/H/NonDeOO;NH2_rad", kinetics = ArrheniusEP( - A = (95.4, 'cm^3/(mol*s)'), - n = 3.06, + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, alpha = 0, - E0 = (1.6, 'kcal/mol'), + E0 = (0.87, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + rank = 1, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNO2 + NH2 = NH3 + NO2 (B&D #41e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +""", ) entry( - index = 6278, - label = "S/H/NonDeS;C_rad/H/CbS", + index = 4000, + label = "H2;H_rad", kinetics = ArrheniusEP( - A = (57.8, 'cm^3/(mol*s)'), - n = 3.06, + A = (0.472, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-0.3, 'kcal/mol'), + E0 = (5.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 6279, - label = "S/H/NonDeS;C_rad/CbCsS", + index = 4045, + label = "C_methane;C_methyl", kinetics = ArrheniusEP( - A = (19.7, 'cm^3/(mol*s)'), - n = 3.06, + A = (0.00518, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-2, 'kcal/mol'), + E0 = (10.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 6280, - label = "S/H/NonDeS;CS_pri_rad", + index = 4090, + label = "C/H3/Cs;C_rad/H2/Cs", kinetics = ArrheniusEP( - A = (1100, 'cm^3/(mol*s)'), - n = 3.06, + A = (0.00092, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-1.3, 'kcal/mol'), + E0 = (9.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 6281, - label = "S/H/NonDeS;CS_rad/Cs", + index = 4135, + label = "C/H2/NonDeC;C_rad/H/NonDeC", kinetics = ArrheniusEP( - A = (867, 'cm^3/(mol*s)'), - n = 3.06, + A = (0.000865, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-2.8, 'kcal/mol'), + E0 = (7.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 6282, - label = "S/H/NonDeS;CS_rad/S", + index = 4180, + label = "C/H/Cs3;C_rad/Cs3", kinetics = ArrheniusEP( - A = (484, 'cm^3/(mol*s)'), - n = 3.06, + A = (0.000542, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-2.6, 'kcal/mol'), + E0 = (4.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7000, - label = "S_pri;S_pri_rad", + index = 4225, + label = "C/H3/Cd;C_rad/H2/Cd", kinetics = ArrheniusEP( - A = (301, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.00145, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (4.4, 'kcal/mol'), + E0 = (13.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7001, - label = "S_pri;S_rad/NonDeC", + index = 4270, + label = "C/H2/CdCs;C_rad/H/CdCs", kinetics = ArrheniusEP( - A = (955, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.00229, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (10.3, 'kcal/mol'), + E0 = (11.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7002, - label = "S_pri;S_rad/Cd", + index = 4315, + label = "C/H/Cs2Cd;C_rad/CdCs2", kinetics = ArrheniusEP( - A = (366, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.000119, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (14.1, 'kcal/mol'), + E0 = (8.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7003, - label = "S_pri;S_rad/Ct", + index = 4360, + label = "C/H2/CdCd;C_rad/H/CdCd", kinetics = ArrheniusEP( - A = (1490, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.000391, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9.7, 'kcal/mol'), + E0 = (8.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7004, - label = "S_pri;S_rad/Cb", + index = 4405, + label = "C/H/CdCd;C_rad/CdCdCs", kinetics = ArrheniusEP( - A = (467, 'cm^3/(mol*s)'), - n = 3.15, + A = (3.92e-06, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (15.8, 'kcal/mol'), + E0 = (3.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7005, - label = "S_pri;S_rad/NonDeS", + index = 4450, + label = "C/H3/Ct;C_rad/H2/Ct", kinetics = ArrheniusEP( - A = (1370, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.00571, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (1.8, 'kcal/mol'), + E0 = (11.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7006, - label = "S/H/NonDeC;S_pri_rad", + index = 4495, + label = "C/H2/CtCs;C_rad/H/CtCs", kinetics = ArrheniusEP( - A = (903, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.00166, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-0.5, 'kcal/mol'), + E0 = (9.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7007, - label = "S/H/NonDeC;S_rad/NonDeC", + index = 4540, + label = "C/H/Cs2Ct;C_rad/CtCs2", kinetics = ArrheniusEP( - A = (668, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.000324, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (1.8, 'kcal/mol'), + E0 = (6.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7008, - label = "S/H/NonDeC;S_rad/Cd", + index = 4585, + label = "C/H2/CtCt;C_rad/H/CtCt", kinetics = ArrheniusEP( - A = (675, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.00403, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (6.3, 'kcal/mol'), + E0 = (8.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7009, - label = "S/H/NonDeC;S_rad/Ct", + index = 4630, + label = "C/H/CtCt;C_rad/CtCtCs", kinetics = ArrheniusEP( - A = (716, 'cm^3/(mol*s)'), - n = 3.15, + A = (8.1e-05, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (9.8, 'kcal/mol'), + E0 = (4.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7010, - label = "S/H/NonDeC;S_rad/Cb", + index = 4675, + label = "C/H3/Cb;C_rad/H2/Cb", kinetics = ArrheniusEP( - A = (537, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.00114, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (5.5, 'kcal/mol'), + E0 = (13.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7011, - label = "S/H/NonDeC;S_rad/NonDeS", + index = 4720, + label = "C/H2/CbCs;C_rad/H/CbCs", kinetics = ArrheniusEP( - A = (557, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.000475, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (11.1, 'kcal/mol'), + E0 = (10, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7012, - label = "S/H/Cd;S_pri_rad", + index = 4765, + label = "C/H/Cs2Cb;C_rad/CbCs2", kinetics = ArrheniusEP( - A = (931, 'cm^3/(mol*s)'), - n = 3.15, + A = (9.08e-06, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-1.5, 'kcal/mol'), + E0 = (5.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7013, - label = "S/H/Cd;S_rad/NonDeC", + index = 4810, + label = "Cd_pri;Cd_pri_rad", kinetics = ArrheniusEP( - A = (1810, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.00925, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-0.6, 'kcal/mol'), + E0 = (6.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7014, - label = "S/H/Cd;S_rad/Cd", + index = 4855, + label = "Cd/H/NonDeC;Cd_rad/NonDeC", kinetics = ArrheniusEP( - A = (789, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.00556, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (1.9, 'kcal/mol'), + E0 = (4.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7015, - label = "S/H/Cd;S_rad/Ct", + index = 4900, + label = "Cd/H/Cd;Cd_rad/Cd", kinetics = ArrheniusEP( - A = (2110, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.0043, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (4.5, 'kcal/mol'), + E0 = (11.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7016, - label = "S/H/Cd;S_rad/Cb", + index = 4945, + label = "Cb_H;Cb_rad", kinetics = ArrheniusEP( - A = (682, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.0144, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (1.9, 'kcal/mol'), + E0 = (5.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7017, - label = "S/H/Cd;S_rad/NonDeS", + index = 5012, + label = "Cd_Cdd/H2;Cd_Cdd_rad/H", kinetics = ArrheniusEP( - A = (459, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.0308, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-1.5, 'kcal/mol'), + E0 = (11.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7018, - label = "S/H/Ct;S_pri_rad", + index = 5035, + label = "C/H3/S;C_rad/H2/S", kinetics = ArrheniusEP( - A = (493, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.000139, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2.9, 'kcal/mol'), + E0 = (8.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7019, - label = "S/H/Ct;S_rad/NonDeC", + index = 5058, + label = "Cd/H/Ct;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (250, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.000816, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-0.9, 'kcal/mol'), + E0 = (6.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7020, - label = "S/H/Ct;S_rad/Cd", + index = 5080, + label = "C/H2/CsS;C_rad/H/CsS", kinetics = ArrheniusEP( - A = (275, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.000844, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (0.8, 'kcal/mol'), + E0 = (5.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7021, - label = "S/H/Ct;S_rad/Ct", + index = 5125, + label = "C/H/Cs2S;C_rad/Cs2S", kinetics = ArrheniusEP( - A = (4210, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.000162, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2.9, 'kcal/mol'), + E0 = (2.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7022, - label = "S/H/Ct;S_rad/Cb", + index = 5170, + label = "C/H3/CS;C_rad/H2/CS", kinetics = ArrheniusEP( - A = (964, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.00281, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-0.5, 'kcal/mol'), + E0 = (19.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7023, - label = "S/H/Ct;S_rad/NonDeS", + index = 5215, + label = "C/H2/CSCs;C_rad/H/CSCs", kinetics = ArrheniusEP( - A = (351, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.00289, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2.3, 'kcal/mol'), + E0 = (9.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7024, - label = "S/H/Cb;S_pri_rad", + index = 5260, + label = "C/H/Cs2CS;C_rad/CSCs2", kinetics = ArrheniusEP( - A = (199, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.000273, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-1.4, 'kcal/mol'), + E0 = (7.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7025, - label = "S/H/Cb;S_rad/NonDeC", + index = 5305, + label = "Cd/H/NonDeS;Cd_rad/NonDeS", kinetics = ArrheniusEP( - A = (241, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.00297, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-0.8, 'kcal/mol'), + E0 = (-3.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7026, - label = "S/H/Cb;S_rad/Cd", + index = 5350, + label = "Cd/H/CS;Cd_rad/CS", kinetics = ArrheniusEP( - A = (114, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.051, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2.5, 'kcal/mol'), + E0 = (20.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7027, - label = "S/H/Cb;S_rad/Ct", + index = 5395, + label = "C/H2/CdS;C_rad/H/CdS", kinetics = ArrheniusEP( - A = (1240, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.00134, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (3.9, 'kcal/mol'), + E0 = (8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7028, - label = "S/H/Cb;S_rad/Cb", + index = 5442, + label = "C/H/CSCsS;C_rad/CSCsS", kinetics = ArrheniusEP( - A = (189, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.000174, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (2.9, 'kcal/mol'), + E0 = (9.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7029, - label = "S/H/Cb;S_rad/NonDeS", + index = 5485, + label = "C/H2/CSS;C_rad/H/CSS", kinetics = ArrheniusEP( - A = (384, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.00145, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (5.3, 'kcal/mol'), + E0 = (10.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7030, - label = "S/H/NonDeS;S_pri_rad", + index = 5530, + label = "C/H/CSCsS;C_rad/CSCsS", kinetics = ArrheniusEP( - A = (1440, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.000143, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-2.4, 'kcal/mol'), + E0 = (5.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7031, - label = "S/H/NonDeS;S_rad/NonDeC", + index = 5575, + label = "C/H2/CtS;C_rad/H/CtS", kinetics = ArrheniusEP( - A = (617, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.00118, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-2.3, 'kcal/mol'), + E0 = (6.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7032, - label = "S/H/NonDeS;S_rad/Cd", + index = 5620, + label = "C/H/CtCsS;C_rad/CtCsS", kinetics = ArrheniusEP( - A = (190, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.000354, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-0.4, 'kcal/mol'), + E0 = (2.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7033, - label = "S/H/NonDeS;S_rad/Ct", + index = 5665, + label = "C/H2/CbS;C_rad/H/CbS", kinetics = ArrheniusEP( - A = (1110, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.000212, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-0.3, 'kcal/mol'), + E0 = (6.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7034, - label = "S/H/NonDeS;S_rad/Cb", + index = 5710, + label = "C/H/CbCsS;C_rad/CbCsS", kinetics = ArrheniusEP( - A = (948, 'cm^3/(mol*s)'), - n = 3.15, + A = (2.7e-05, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-1.7, 'kcal/mol'), + E0 = (0.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7035, - label = "S/H/NonDeS;S_rad/NonDeS", + index = 5755, + label = "CS_pri;CS_pri_rad", kinetics = ArrheniusEP( - A = (113, 'cm^3/(mol*s)'), - n = 3.15, + A = (0.0548, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (0.4, 'kcal/mol'), + E0 = (10.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7036, - label = "O/H/OneDe;C_rad/H2/Ct", + index = 5800, + label = "CS/H/NonDeC;CS_rad/Cs", kinetics = ArrheniusEP( - A = (0.0065, 'cm^3/(mol*s)'), - n = 4.245, + A = (0.0141, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2500, 'K'), + E0 = (9.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - rank = 5, - shortDesc = u"""CBS-QB3 (RRHO), SSM""", - longDesc = -u""" -SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) -""", + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7037, - label = "Cd_Cdd/H2;O_rad/Cd\H_Cd\H2", + index = 5845, + label = "CS/H/NonDeS;CS_rad/S", kinetics = ArrheniusEP( - A = (0.0021, 'cm^3/(mol*s)'), - n = 4.36, + A = (0.00677, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (14.2, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2500, 'K'), + E0 = (9.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - rank = 5, - shortDesc = u"""CBS-QB3 (RRHO), SSM""", - longDesc = -u""" -SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) -""", + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7038, - label = "CO/H/Cs;O_pri_rad", + index = 5890, + label = "CS/H/Cd;CS_rad/Cd", kinetics = ArrheniusEP( - A = (2e+06, 'cm^3/(mol*s)'), - n = 1.8, + A = (0.00797, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (-1.3, 'kcal/mol'), - Tmin = (295, 'K'), - Tmax = (600, 'K'), + E0 = (12.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""NIST SSM""", - longDesc = -u""" -NIST CH3CHO + OH = CH3CO + H2O rate coefficient ref: DOI: 10.1016/S0082-0784(96)80252-9 -Most estimates seem to be ~ 3E+12 for 200-350 K range -""", + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7039, - label = "H2O2;CO_rad/Cs", + index = 5935, + label = "CS/H/Ct;CS_rad/Ct", kinetics = ArrheniusEP( - A = (4.33e-06, 'cm^3/(mol*s)'), - n = 5.09, + A = (0.0268, 'cm^3/(mol*s)'), + n = 4.34, alpha = 0, - E0 = (1.2, 'kcal/mol'), + E0 = (15.8, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = -u""" -ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and -relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, -""", + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 7040, - label = "H2O2;C_rad/H/CO/Cs", + index = 7000, + label = "S_pri;S_pri_rad", kinetics = ArrheniusEP( - A = (1.62e-11, 'cm^3/(mol*s)'), - n = 6.525, + A = (301, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (2.9, 'kcal/mol'), + E0 = (4.4, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = -u""" -ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and -relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, -""", + rank = 9, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) entry( - index = 7041, - label = "H2O2;C_rad/H/Cs\H2\CO/Cs", + index = 7007, + label = "S/H/NonDeC;S_rad/NonDeC", kinetics = ArrheniusEP( - A = (8.3e-08, 'cm^3/(mol*s)'), - n = 5.407, + A = (668, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (0.04, 'kcal/mol'), + E0 = (1.8, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = -u""" -ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and -relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, -""", + rank = 9, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) entry( - index = 7042, - label = "H2O2;C_rad/H/NonDeC", + index = 7014, + label = "S/H/Cd;S_rad/Cd", kinetics = ArrheniusEP( - A = (8.3e-08, 'cm^3/(mol*s)'), - n = 5.407, + A = (789, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (0.04, 'kcal/mol'), + E0 = (1.9, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Same as C_rad/H/Cs\H2\CO/Cs H2O2""", - longDesc = -u""" -CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR. -ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and -relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, -""", + rank = 9, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) entry( - index = 7043, - label = "C/H2/CdCs;O_pri_rad", + index = 7021, + label = "S/H/Ct;S_rad/Ct", kinetics = ArrheniusEP( - A = (33.5, 'cm^3/(mol*s)'), - n = 3.475, + A = (4210, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-2.8, 'kcal/mol'), + E0 = (2.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, - shortDesc = u"""CCSD(T)/6-311++G(d,p)""", - longDesc = -u""" -Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical -s-allylic site from 1-Butene + OH ref: DOI: 10.1021/jp1062786 -""", + rank = 9, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) entry( - index = 7044, - label = "C/H3/Cd\H_Cd\H\Cs;O_pri_rad", + index = 7028, + label = "S/H/Cb;S_rad/Cb", kinetics = ArrheniusEP( - A = (2.03, 'cm^3/(mol*s)'), - n = 3.774, + A = (189, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-1.49, 'kcal/mol'), + E0 = (2.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, - shortDesc = u"""CCSD(T)/6-311++G(d,p)""", - longDesc = -u""" -Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical -p-allylic site of 2-butene ref: DOI: 10.1021/jp1062786 -""", + rank = 9, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) entry( - index = 7045, - label = "C/H3/Cd\Cs_Cd\H2;O_pri_rad", + index = 7035, + label = "S/H/NonDeS;S_rad/NonDeS", kinetics = ArrheniusEP( - A = (2, 'cm^3/(mol*s)'), - n = 3.594, + A = (113, 'cm^3/(mol*s)'), + n = 3.15, alpha = 0, - E0 = (-1.07, 'kcal/mol'), + E0 = (0.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, - shortDesc = u"""CCSD(T)/6-311++G(d,p)""", - longDesc = -u""" -Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical -p-allylic site of iso-butene ref: DOI: 10.1021/jp1062786 -""", + rank = 9, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index 10241435a0..d54690d4b2 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -1,22 +1,22 @@ CH2CH2OH_p multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 O u0 p2 c0 {1,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} CH3CO_p multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u1 p0 c0 {1,S} {6,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 O u0 p2 c0 {2,D} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} CH4b 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -26,12 +26,12 @@ CH4b 5 H u0 p0 c0 {1,S} CH3SH_r1 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 S u0 p2 c0 {1,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} C4H9-3 multiplicity 2 @@ -51,20 +51,20 @@ multiplicity 2 C4H9O multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} -5 O u0 p2 c0 {3,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {4,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} SH_p1 multiplicity 2 @@ -73,88 +73,88 @@ multiplicity 2 C4H5-5 multiplicity 2 -1 C u0 p0 c0 {2,T} {5,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *3 C u1 p0 c0 {2,S} {4,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {4,S} C4H7O2 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {3,S} {6,S} {13,S} -5 O u0 p2 c0 {1,S} {3,S} -6 O u0 p2 c0 {2,S} {4,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} CH3CH2OOH_p -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 O u0 p2 c0 {1,S} {4,S} -4 O u0 p2 c0 {3,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} C4H6-5 -1 C u0 p0 c0 {2,D} {3,D} -2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {4,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *1 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} C4H5-4 multiplicity 2 -1 *3 C u1 p0 c0 {2,D} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 C u0 p0 c0 {2,D} {4,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 *3 C u1 p0 c0 {3,D} {9,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {4,S} C4H4 -1 C u0 p0 c0 {2,T} {5,S} -2 C u0 p0 c0 {1,T} {4,S} -3 C u0 p0 c0 {4,D} {6,S} {7,S} -4 *1 C u0 p0 c0 {2,S} {3,D} {8,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 *2 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} vC3H5 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} OH_p23 multiplicity 2 @@ -163,10 +163,10 @@ multiplicity 2 NO3_p multiplicity 2 -1 N u0 p0 c+1 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *1 O u1 p2 c0 {1,S} -4 O u0 p3 c-1 {1,S} +1 *1 O u1 p2 c0 {4,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} C3H6-3 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} @@ -191,13 +191,13 @@ C3H6-2 9 H u0 p0 c0 {3,S} C2H4O -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,D} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 O u0 p2 c0 {2,D} -7 *2 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} NH2b multiplicity 2 @@ -238,133 +238,133 @@ C3H4 C4H7O-5 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {11,D} -4 *3 C u1 p0 c0 {2,S} {3,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {3,S} {5,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} C3H5O-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 *3 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 *3 O u1 p2 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} C5H9-2 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {3,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -C4H7O-6 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {10,D} -4 *3 C u1 p0 c0 {1,S} {11,S} {12,S} -5 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C4H9O-13 +C4H7O-6 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} -6 *3 O u1 p2 c0 {3,S} +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 *3 C u1 p0 c0 {2,S} {11,S} {12,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} -C4H9O-12 +C4H9O-13 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} -5 O u0 p2 c0 {2,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 *3 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} +C4H9O-12 +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + C4H7O-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {12,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {1,D} {3,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 O u0 p2 c0 {4,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} C4H7O-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 *3 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 *3 O u1 p2 c0 {4,S} -12 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} C2H3_p multiplicity 2 -1 C u1 p0 c0 {2,D} {3,S} -2 C u0 p0 c0 {1,D} {4,S} {5,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} CH4 @@ -376,129 +376,129 @@ CH4 HSS_p1 multiplicity 2 -1 *1 S u1 p2 c0 {2,S} -2 S u0 p2 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} C2H5O-3 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 *3 C u1 p0 c0 {3,S} {7,S} {8,S} -3 O u0 p2 c0 {1,S} {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -C9H12 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} -3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {2,S} {5,B} {9,B} -5 C u0 p0 c0 {4,B} {6,B} {17,S} -6 C u0 p0 c0 {5,B} {7,B} {18,S} -7 C u0 p0 c0 {6,B} {8,B} {19,S} -8 C u0 p0 c0 {7,B} {9,B} {20,S} -9 C u0 p0 c0 {4,B} {8,B} {21,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *2 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C9H12 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {17,S} +6 C u0 p0 c0 {4,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 *2 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {3,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} C5H10O -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {4,S} {16,D} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 *2 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} - -C4H10O-12 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {2,S} {15,S} -6 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +14 *2 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C4H10O-12 +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} C4H10O-13 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *1 O u0 p2 c0 {2,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 *2 H u0 p0 c0 {5,S} +1 *1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *2 H u0 p0 c0 {1,S} C4H10O-10 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {2,S} {15,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {3,S} {15,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} C4H10O-11 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {2,S} {15,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} C6H6 1 *1 C u0 p0 c0 {2,B} {6,B} {8,S} @@ -535,11 +535,11 @@ multiplicity 2 CH3O multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 O u0 p2 c0 {1,S} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} H multiplicity 2 @@ -547,14 +547,14 @@ multiplicity 2 C2H5O multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {7,S} -3 O u0 p2 c0 {2,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} C4H10 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} @@ -657,28 +657,28 @@ C4H8-7 12 H u0 p0 c0 {4,S} C3H6O-3 -1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {10,D} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 O u0 p2 c0 {3,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} C3H6O-2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *1 O u0 p2 c0 {3,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 *2 H u0 p0 c0 {4,S} +1 *1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {1,S} C3H5-4 multiplicity 2 @@ -711,23 +711,23 @@ multiplicity 2 C3H5O-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,D} -3 *3 C u1 p0 c0 {2,S} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 O u0 p2 c0 {2,D} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *3 C u1 p0 c0 {3,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} N2H3 multiplicity 2 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 *1 N u1 p1 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} CH3_p1 multiplicity 2 @@ -738,17 +738,17 @@ multiplicity 2 CH2CCH2CH3 multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *1 C u1 p0 c0 {1,D} {3,S} -3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {3,D} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} C5H12-2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -785,12 +785,12 @@ multiplicity 2 CH3O2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *3 O u1 p2 c0 {2,S} +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} HSS_r12 multiplicity 2 @@ -800,68 +800,68 @@ multiplicity 2 C10H7-2 multiplicity 2 -1 *3 C u1 p0 c0 {2,B} {3,B} -2 C u0 p0 c0 {1,B} {6,B} {11,S} -3 C u0 p0 c0 {1,B} {9,B} {12,S} -4 C u0 p0 c0 {5,B} {7,B} {15,S} -5 C u0 p0 c0 {4,B} {8,B} {16,S} -6 C u0 p0 c0 {2,B} {10,B} {13,S} -7 C u0 p0 c0 {4,B} {10,B} {14,S} -8 C u0 p0 c0 {5,B} {9,B} {17,S} -9 C u0 p0 c0 {3,B} {8,B} {10,B} -10 C u0 p0 c0 {6,B} {7,B} {9,B} -11 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {3,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 *3 C u1 p0 c0 {8,B} {9,B} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} 17 H u0 p0 c0 {8,S} C10H8 -1 C u0 p0 c0 {2,B} {8,B} {11,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {4,B} {6,B} {15,S} -4 C u0 p0 c0 {3,B} {7,B} {16,S} -5 *1 C u0 p0 c0 {2,B} {9,B} {13,S} -6 C u0 p0 c0 {3,B} {9,B} {14,S} -7 C u0 p0 c0 {4,B} {10,B} {17,S} -8 C u0 p0 c0 {1,B} {10,B} {18,S} -9 C u0 p0 c0 {5,B} {6,B} {10,B} -10 C u0 p0 c0 {7,B} {8,B} {9,B} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 *2 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 *1 C u0 p0 c0 {1,B} {8,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {14,S} +5 C u0 p0 c0 {2,B} {10,B} {17,S} +6 C u0 p0 c0 {2,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {11,S} +8 C u0 p0 c0 {3,B} {7,B} {12,S} +9 C u0 p0 c0 {4,B} {10,B} {15,S} +10 C u0 p0 c0 {5,B} {9,B} {16,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *2 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} C4H8O2 -1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {4,S} -6 O u0 p2 c0 {2,S} {3,S} -7 *2 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} CH2CHO_p multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 C u0 p0 c0 {1,S} {5,D} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 O u0 p2 c0 {2,D} -6 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} C3H8b 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -877,32 +877,32 @@ C3H8b 11 H u0 p0 c0 {3,S} C10H8-2 -1 *1 C u0 p0 c0 {2,B} {8,B} {11,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {4,B} {6,B} {15,S} -4 C u0 p0 c0 {3,B} {7,B} {16,S} -5 C u0 p0 c0 {2,B} {9,B} {13,S} -6 C u0 p0 c0 {3,B} {9,B} {14,S} -7 C u0 p0 c0 {4,B} {10,B} {17,S} -8 C u0 p0 c0 {1,B} {10,B} {18,S} -9 C u0 p0 c0 {5,B} {6,B} {10,B} -10 C u0 p0 c0 {7,B} {8,B} {9,B} -11 *2 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {8,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {14,S} +5 C u0 p0 c0 {2,B} {10,B} {17,S} +6 C u0 p0 c0 {2,B} {7,B} {18,S} +7 *1 C u0 p0 c0 {6,B} {8,B} {11,S} +8 C u0 p0 c0 {3,B} {7,B} {12,S} +9 C u0 p0 c0 {4,B} {10,B} {15,S} +10 C u0 p0 c0 {5,B} {9,B} {16,S} +11 *2 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} CH4O -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {6,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} C2H5b multiplicity 2 @@ -960,9 +960,9 @@ multiplicity 2 HCO_r3 multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 *3 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} C3H5 multiplicity 2 @@ -977,32 +977,32 @@ multiplicity 2 ipC4H9 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} CH3SH_r2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 S u0 p2 c0 {1,S} {6,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +1 S u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} HONO_p -1 *3 O u0 p2 c0 {2,S} {4,S} -2 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} 4 *2 H u0 p0 c0 {1,S} H2_p @@ -1011,22 +1011,22 @@ H2_p C5H9O2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {2,S} {13,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,D} -6 O u0 p2 c0 {3,S} {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 O u0 p2 c0 {5,D} +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 *3 C u1 p0 c0 {4,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {2,D} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} C3H8 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -1043,16 +1043,16 @@ C3H8 CH3CHCH3 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} OH_p1 multiplicity 2 @@ -1061,75 +1061,75 @@ multiplicity 2 C5H9-1 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {10,S} {11,S} -4 *1 C u1 p0 c0 {2,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u1 p0 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} CH2O -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} CH3O_p multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} NO2 multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} +1 *3 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} C12H7 multiplicity 2 -1 *3 C u1 p0 c0 {2,D} {9,S} -2 C u0 p0 c0 {1,D} {10,S} {13,S} -3 C u0 p0 c0 {5,B} {6,B} {15,S} -4 C u0 p0 c0 {7,B} {8,B} {18,S} -5 C u0 p0 c0 {3,B} {9,B} {16,S} -6 C u0 p0 c0 {3,B} {11,B} {14,S} -7 C u0 p0 c0 {4,B} {10,B} {17,S} -8 C u0 p0 c0 {4,B} {11,B} {19,S} -9 C u0 p0 c0 {1,S} {5,B} {12,B} -10 C u0 p0 c0 {2,S} {7,B} {12,B} -11 C u0 p0 c0 {6,B} {8,B} {12,B} -12 C u0 p0 c0 {9,B} {10,B} {11,B} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {8,S} +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {7,B} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {3,B} {10,B} {16,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {4,B} {9,B} {15,S} +9 C u0 p0 c0 {5,B} {8,B} {14,S} +10 C u0 p0 c0 {6,B} {7,B} {17,S} +11 C u0 p0 c0 {3,S} {12,D} {19,S} +12 *3 C u1 p0 c0 {4,S} {11,D} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {11,S} CH2SH_p multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 S u0 p2 c0 {1,S} {5,S} -5 H u0 p0 c0 {4,S} +1 S u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} NO_p multiplicity 2 -1 *1 N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 *1 N u1 p1 c0 {1,D} H2O2 1 *1 O u0 p2 c0 {2,S} {3,S} @@ -1139,15 +1139,15 @@ H2O2 CH3CHNH2 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 N u0 p1 c0 {2,S} {8,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} C4H7-6 multiplicity 2 @@ -1221,39 +1221,39 @@ multiplicity 2 aC4H7 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,D} {7,S} -5 C u0 p0 c0 {4,D} {6,S} {8,S} -6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} C12H8 -1 C u0 p0 c0 {3,B} {4,B} {14,S} -2 C u0 p0 c0 {5,B} {6,B} {17,S} -3 C u0 p0 c0 {1,B} {10,B} {13,S} -4 C u0 p0 c0 {1,B} {9,B} {15,S} -5 C u0 p0 c0 {2,B} {11,B} {16,S} -6 C u0 p0 c0 {2,B} {10,B} {18,S} -7 *1 C u0 p0 c0 {8,D} {9,S} {19,S} -8 C u0 p0 c0 {7,D} {11,S} {20,S} -9 C u0 p0 c0 {4,B} {7,S} {12,B} -10 C u0 p0 c0 {3,B} {6,B} {12,B} -11 C u0 p0 c0 {5,B} {8,S} {12,B} -12 C u0 p0 c0 {9,B} {10,B} {11,B} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {6,S} -19 *2 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {6,B} {9,S} +3 C u0 p0 c0 {1,B} {5,B} {8,B} +4 C u0 p0 c0 {1,B} {7,B} {10,S} +5 C u0 p0 c0 {3,B} {11,B} {13,S} +6 C u0 p0 c0 {2,B} {11,B} {15,S} +7 C u0 p0 c0 {4,B} {12,B} {16,S} +8 C u0 p0 c0 {3,B} {12,B} {18,S} +9 *1 C u0 p0 c0 {2,S} {10,D} {19,S} +10 C u0 p0 c0 {4,S} {9,D} {20,S} +11 C u0 p0 c0 {5,B} {6,B} {14,S} +12 C u0 p0 c0 {7,B} {8,B} {17,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {8,S} +19 *2 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} HO multiplicity 2 @@ -1262,40 +1262,10 @@ multiplicity 2 pC4H9 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C4H8O-2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {3,D} {5,S} {12,S} -5 *1 O u0 p2 c0 {4,S} {13,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 *2 H u0 p0 c0 {5,S} - -C4H8O-3 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {2,S} {12,D} {13,S} +4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} @@ -1303,53 +1273,83 @@ C4H8O-3 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 O u0 p2 c0 {4,D} -13 *2 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H8O-2 +1 *1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {1,S} + +C4H8O-3 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {5,S} C4H8O-4 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {13,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} C4H8O-5 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {13,D} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} C4H8O-6 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {13,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} C5H12 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} @@ -1372,18 +1372,18 @@ C5H12 CH2CHCHCH3 multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} - +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + C5H10 1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} 2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} @@ -1408,46 +1408,46 @@ multiplicity 3 C4H3 multiplicity 2 -1 C u0 p0 c0 {2,T} {5,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *3 C u1 p0 c0 {2,S} {4,D} -4 C u0 p0 c0 {3,D} {6,S} {7,S} +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *3 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {4,S} tC5H11 multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} pC4H7 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {4,S} {6,D} {9,S} -6 C u0 p0 c0 {5,D} {10,S} {11,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} C7H8-3 1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} @@ -1485,12 +1485,12 @@ C7H8-2 C2H3O multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {6,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 O u0 p2 c0 {2,D} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} C9H8-2 1 C u0 p0 c0 {2,B} {3,B} {7,S} @@ -1513,96 +1513,96 @@ C9H8-2 CH2OOH_p multiplicity 2 -1 C u1 p0 c0 {2,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u0 p2 c0 {2,S} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} C4H8O -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,D} {13,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 O u0 p2 c0 {4,D} -13 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} C3H6O -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,D} {10,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 *2 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 O u0 p2 c0 {3,D} -10 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} CH3CH2NH multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 N u1 p1 c0 {2,S} {4,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 N u1 p1 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} CH4O2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 O u0 p2 c0 {1,S} {3,S} -3 *1 O u0 p2 c0 {2,S} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {2,S} C5H9O-2 multiplicity 2 -1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {5,S} -5 C u0 p0 c0 {3,S} {4,S} {15,D} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {6,S} +6 C u0 p0 c0 {1,D} {4,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 O u0 p2 c0 {5,D} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} C5H9O-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {13,D} -5 *3 C u1 p0 c0 {1,S} {14,S} {15,S} -6 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 *3 C u1 p0 c0 {2,S} {14,S} {15,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} H2O2_p13 1 *1 O u0 p2 c0 {2,S} {3,S} @@ -1611,112 +1611,112 @@ H2O2_p13 4 H u0 p0 c0 {2,S} CH3CH2OH_rO -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *1 O u0 p2 c0 {1,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,S} +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} C6H11O2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {4,S} {7,S} {17,D} -6 *3 C u1 p0 c0 {2,S} {18,S} {19,S} -7 O u0 p2 c0 {3,S} {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 O u0 p2 c0 {5,D} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {8,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {2,D} {6,S} +8 *3 C u1 p0 c0 {4,S} {18,S} {19,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} C6H12O2-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {5,S} {7,S} {20,D} -7 O u0 p2 c0 {3,S} {6,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *2 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 O u0 p2 c0 {6,D} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} C6H12O2-2 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {5,S} {7,S} {20,D} -7 O u0 p2 c0 {3,S} {6,S} -8 *2 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} +9 *2 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 O u0 p2 c0 {6,D} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} C6H12O2-4 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {5,S} {7,S} {20,D} -7 O u0 p2 c0 {3,S} {6,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *2 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 O u0 p2 c0 {6,D} +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *2 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} CH2CCH multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} +1 C u0 p0 c0 {2,D} {4,S} {5,S} 2 C u0 p0 c0 {1,D} {3,D} -3 *1 C u1 p0 c0 {2,D} {4,S} -4 H u0 p0 c0 {3,S} +3 *1 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} C2H6 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -1755,93 +1755,93 @@ multiplicity 2 5 H u0 p0 c0 {2,S} HNO_p -1 *3 N u0 p1 c0 {2,D} {3,S} -2 O u0 p2 c0 {1,D} -3 *2 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,D} +2 *3 N u0 p1 c0 {1,D} {3,S} +3 *2 H u0 p0 c0 {2,S} HNO_r -1 *1 N u0 p1 c0 {2,D} {3,S} -2 O u0 p2 c0 {1,D} -3 *2 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *2 H u0 p0 c0 {2,S} C4H10O-4 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {3,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} C4H10O-5 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {3,S} {9,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} C4H10O-6 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} C4H10O-7 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {2,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} CH3C(O)OOH_p -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 O u0 p2 c0 {2,S} {4,S} -4 O u0 p2 c0 {3,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 O u0 p2 c0 {2,D} -9 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} C7H7 multiplicity 2 @@ -1861,38 +1861,38 @@ multiplicity 2 14 H u0 p0 c0 {7,S} C4H10O-2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {3,S} {15,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} C4H10O-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {3,S} {15,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {4,S} {15,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} H2 1 *1 H u0 p0 c0 {2,S} @@ -1904,39 +1904,39 @@ multiplicity 3 2 S u1 p2 c0 {1,S} C4H10O-8 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} C5H9O multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {5,S} {13,D} -5 *3 C u1 p0 c0 {4,S} {14,S} {15,S} -6 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {6,S} +6 *3 C u1 p0 c0 {5,S} {14,S} {15,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} C6H5 multiplicity 2 @@ -1954,20 +1954,20 @@ multiplicity 2 C5H9-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,D} {11,S} -3 C u0 p0 c0 {2,D} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {3,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} N2H4 1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -1978,15 +1978,15 @@ N2H4 6 H u0 p0 c0 {2,S} HCN_r -1 *1 C u0 p0 c0 {2,T} {3,S} -2 N u0 p1 c0 {1,T} -3 *2 H u0 p0 c0 {1,S} +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *2 H u0 p0 c0 {2,S} CHO_p1 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} C3H3-2 multiplicity 2 @@ -1999,18 +1999,18 @@ multiplicity 2 C4H7O-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,S} {10,D} -4 *3 C u1 p0 c0 {3,S} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 *3 C u1 p0 c0 {4,S} {11,S} {12,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 O u0 p2 c0 {3,D} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} C4H8-8 1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} @@ -2027,95 +2027,95 @@ C4H8-8 12 H u0 p0 c0 {4,S} CH3CHNH_2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *1 N u0 p1 c0 {2,D} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 *2 H u0 p0 c0 {3,S} +1 *1 N u0 p1 c0 {3,D} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {1,S} CH3CHNH_1 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 N u0 p1 c0 {2,D} {8,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 N u0 p1 c0 {3,D} {8,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} C8H10 -1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {16,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 *2 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {16,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} -16 C u0 p0 c0 {1,S} {10,S} {17,S} {18,S} -17 H u0 p0 c0 {16,S} -18 H u0 p0 c0 {16,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} C6H12O2 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {5,S} {7,S} {20,D} -7 O u0 p2 c0 {3,S} {6,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 *1 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 *2 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 O u0 p2 c0 {6,D} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *2 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} C5H9-3 multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} HNCO -1 *1 N u0 p1 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} -4 *2 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {3,D} +2 *1 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 H u0 p0 c0 {2,S} HNCN multiplicity 2 -1 *1 N u0 p1 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 N u1 p1 c0 {2,D} +1 *1 N u0 p1 c0 {3,D} {4,S} +2 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} 4 *2 H u0 p0 c0 {1,S} NH3_r @@ -2125,24 +2125,24 @@ NH3_r 4 H u0 p0 c0 {1,S} CH4O-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 O u0 p2 c0 {1,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} C4H6-2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {4,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} 5 H u0 p0 c0 {1,S} 6 *2 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} H2O_p 1 *3 O u0 p2 c0 {2,S} {3,S} @@ -2164,31 +2164,31 @@ multiplicity 2 C2H5O-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} -3 O u0 p2 c0 {1,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} C4H9O-11 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {5,S} {13,S} -5 O u0 p2 c0 {4,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {1,S} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} C4H6-4 1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} @@ -2203,41 +2203,41 @@ C4H6-4 10 H u0 p0 c0 {4,S} CH3OH_p -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} C4H9O-10 multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 O u0 p2 c0 {1,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} C3H5O multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {7,S} -3 C u0 p0 c0 {2,S} {8,D} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {2,S} {4,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 O u0 p2 c0 {3,D} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} NH multiplicity 3 @@ -2246,24 +2246,24 @@ multiplicity 3 CH3C(O)OO_r3 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,D} -3 O u0 p2 c0 {2,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 O u0 p2 c0 {2,D} -8 *3 O u1 p2 c0 {3,S} +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 *3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} CH3CHN multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 N u1 p1 c0 {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +1 N u1 p1 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} H_p multiplicity 2 @@ -2271,14 +2271,14 @@ multiplicity 2 NO multiplicity 2 -1 *3 N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 *3 N u1 p1 c0 {1,D} CH2O_p -1 *3 C u0 p0 c0 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *1 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} C3H6-4 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -2293,35 +2293,35 @@ C3H6-4 CH2CH2CH3 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} C5H10O2-2 -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,D} {17,S} -6 O u0 p2 c0 {3,S} {5,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {2,D} {17,S} +8 *2 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} -17 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} C3H5-3 multiplicity 2 @@ -2335,9 +2335,9 @@ multiplicity 2 8 H u0 p0 c0 {3,S} HONO_r -1 *1 O u0 p2 c0 {2,S} {4,S} -2 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} 4 *2 H u0 p0 c0 {1,S} C5H10-3 @@ -2393,23 +2393,23 @@ C5H10-1 CH2CHCH2 multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} CH3OO_p multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 O u1 p2 c0 {2,S} +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} C3H4-1 1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} @@ -2448,15 +2448,15 @@ multiplicity 2 CHCCHCH3 multiplicity 2 -1 C u0 p0 c0 {2,T} {6,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} HSSH_p23 1 *3 S u0 p2 c0 {2,S} {3,S} @@ -2482,14 +2482,14 @@ multiplicity 2 CH3CHOH_p multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u1 p0 c0 {1,S} {3,S} {7,S} -3 O u0 p2 c0 {2,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} iC4H10 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -2515,84 +2515,84 @@ multiplicity 2 C9H11 multiplicity 2 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {5,B} {9,B} -5 C u0 p0 c0 {4,B} {6,B} {16,S} -6 C u0 p0 c0 {5,B} {7,B} {17,S} -7 C u0 p0 c0 {6,B} {8,B} {18,S} -8 C u0 p0 c0 {7,B} {9,B} {19,S} -9 C u0 p0 c0 {4,B} {8,B} {20,S} +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} CH3CH2OO_r3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 O u0 p2 c0 {1,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *3 O u1 p2 c0 {3,S} +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} C5H9O2-3 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,D} -6 O u0 p2 c0 {2,S} {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 O u0 p2 c0 {5,D} +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *3 C u1 p0 c0 {3,S} {4,S} {15,S} +7 C u0 p0 c0 {1,S} {2,D} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} C5H9O2-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,D} -6 O u0 p2 c0 {2,S} {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 O u0 p2 c0 {5,D} +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 *3 C u1 p0 c0 {3,S} {5,S} {15,S} +7 C u0 p0 c0 {1,S} {2,D} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} CH3O-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 *3 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} C5H11 multiplicity 2 @@ -2636,14 +2636,14 @@ multiplicity 2 CH3CH2O_p multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} H2S 1 *3 S u0 p2 c0 {2,S} {3,S} @@ -2652,22 +2652,22 @@ H2S CH2CHNH multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,D} {6,S} -5 N u0 p1 c0 {4,D} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} +1 N u0 p1 c0 {2,D} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u1 p0 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} CH3OOH_rC -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u0 p2 c0 {2,S} {7,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} CH3_r3 multiplicity 2 @@ -2688,31 +2688,31 @@ multiplicity 2 CH3CHCH2CH3 multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -CH3CH2NH2_1 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 *2 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +CH3CH2NH2_1 +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} C7H8 1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} @@ -2732,48 +2732,48 @@ C7H8 15 H u0 p0 c0 {4,S} CH3CH2NH2_3 -1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} CH3CH2NH2_2 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} CH3CHO_r1 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,D} {7,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 O u0 p2 c0 {2,D} -7 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} C2H6O -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 O u0 p2 c0 {1,S} {9,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} O_rad multiplicity 3 @@ -2800,21 +2800,21 @@ C6H12 18 H u0 p0 c0 {6,S} C4H10O-9 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} C4H10b 1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} @@ -2834,52 +2834,52 @@ C4H10b C4H9O-9 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} -5 O u0 p2 c0 {1,S} {14,S} +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C4H9O-8 +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {3,S} {12,S} {13,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C4H9O-8 +C4H7O multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} -5 O u0 p2 c0 {2,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} - -C4H7O -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {11,D} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 O u0 p2 c0 {4,D} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} C4H6-3 1 C u0 p0 c0 {2,S} {3,D} {5,S} @@ -2895,105 +2895,105 @@ C4H6-3 C4H9O-3 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {13,S} -5 O u0 p2 c0 {2,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C4H9O-2 +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {2,S} {4,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C4H9O-2 +C4H9O-7 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} -5 O u0 p2 c0 {2,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C4H9O-7 +C4H9O-6 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {5,S} -5 O u0 p2 c0 {4,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {2,S} {4,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C4H9O-6 +C4H9O-5 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} -5 O u0 p2 c0 {1,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C4H9O-5 +C4H9O-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} -5 O u0 p2 c0 {1,S} {14,S} -6 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {1,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} - -C4H9O-4 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {2,S} {5,S} {13,S} -5 O u0 p2 c0 {4,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} HO2_r3 multiplicity 2 @@ -3009,31 +3009,31 @@ multiplicity 2 CH2CH2NH2 multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 N u0 p1 c0 {4,S} {8,S} {9,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} tC4H9 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} HSSH_r12 1 *1 S u0 p2 c0 {2,S} {3,S} @@ -3043,74 +3043,74 @@ HSSH_r12 CN_p multiplicity 2 -1 *1 C u1 p0 c0 {2,T} -2 N u0 p1 c0 {1,T} +1 N u0 p1 c0 {2,T} +2 *1 C u1 p0 c0 {1,T} C4H5-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {4,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} C8H9 multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {8,S} {15,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {10,S} -4 C u0 p0 c0 {2,B} {7,B} {14,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {4,B} {6,B} {13,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {15,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {4,S} -15 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} -16 H u0 p0 c0 {15,S} -17 H u0 p0 c0 {15,S} +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} NO2_p multiplicity 2 -1 O u1 p2 c0 {2,S} -2 *1 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 N u0 p1 c0 {1,S} {2,D} CHCH2 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} C10H7 multiplicity 2 -1 *3 C u1 p0 c0 {2,B} {9,B} -2 C u0 p0 c0 {1,B} {3,B} {11,S} -3 C u0 p0 c0 {2,B} {8,B} {12,S} -4 C u0 p0 c0 {5,B} {6,B} {14,S} -5 C u0 p0 c0 {4,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {9,B} {13,S} -7 C u0 p0 c0 {5,B} {10,B} {16,S} -8 C u0 p0 c0 {3,B} {10,B} {17,S} -9 C u0 p0 c0 {1,B} {6,B} {10,B} -10 C u0 p0 c0 {7,B} {8,B} {9,B} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,B} {8,B} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,B} {9,B} {11,S} +9 C u0 p0 c0 {8,B} {10,B} {17,S} +10 *3 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} HO2 multiplicity 2 @@ -3119,30 +3119,30 @@ multiplicity 2 3 H u0 p0 c0 {1,S} C4H10O -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {3,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 *2 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *2 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} CH3OOH_p -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u0 p2 c0 {2,S} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} iC4H10b 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -3161,23 +3161,23 @@ iC4H10b 14 H u0 p0 c0 {4,S} C5H10O2-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,D} {17,S} -6 O u0 p2 c0 {3,S} {5,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {2,D} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} -17 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} C9H7 multiplicity 2 @@ -3200,11 +3200,11 @@ multiplicity 2 CH2OH_p multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 O u0 p2 c0 {1,S} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} C4H9 multiplicity 2 @@ -3242,32 +3242,32 @@ multiplicity 3 C5H7 multiplicity 2 -1 C u0 p0 c0 {2,T} {6,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {5,S} C5H8 -1 C u0 p0 c0 {2,T} {6,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,T} +5 C u0 p0 c0 {4,T} {13,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} C5H9 @@ -3288,40 +3288,40 @@ multiplicity 2 14 H u0 p0 c0 {5,S} C5H10O-3 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {4,S} {16,D} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {8,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} C5H10O-2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {4,S} {16,D} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {6,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} C4H5 multiplicity 2 @@ -3337,70 +3337,70 @@ multiplicity 2 C6H11O2-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 *3 C u1 p0 c0 {2,S} {7,S} {19,S} -6 C u0 p0 c0 {4,S} {7,S} {18,D} -7 O u0 p2 c0 {5,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 O u0 p2 c0 {6,D} -19 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {7,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {1,S} {4,S} {19,S} +8 C u0 p0 c0 {1,S} {2,D} {6,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} C4H7 multiplicity 2 1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 *3 C u1 p0 c0 {2,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *3 C u1 p0 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C4H6 -1 C u0 p0 c0 {2,T} {5,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} -C5H10O2 -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,D} {17,S} -6 O u0 p2 c0 {3,S} {5,S} +C4H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {10,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +C5H10O2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {2,D} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 *2 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} -17 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 *2 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} NH3 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -3433,54 +3433,54 @@ multiplicity 2 C6H11O2-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -5 *3 C u1 p0 c0 {1,S} {3,S} {18,S} -6 C u0 p0 c0 {4,S} {7,S} {19,D} -7 O u0 p2 c0 {2,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +7 *3 C u1 p0 c0 {3,S} {5,S} {19,S} +8 C u0 p0 c0 {1,S} {2,D} {6,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} -19 O u0 p2 c0 {6,D} +19 H u0 p0 c0 {7,S} C2H6O-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 O u0 p2 c0 {1,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} C2H6O-3 -1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 O u0 p2 c0 {1,S} {2,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} HNO3_r -1 N u0 p0 c+1 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *1 O u0 p2 c0 {1,S} {5,S} -4 O u0 p3 c-1 {1,S} -5 *2 H u0 p0 c0 {3,S} +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} +5 *2 H u0 p0 c0 {1,S} C7H7-2 multiplicity 2 @@ -3501,25 +3501,25 @@ multiplicity 2 C6H11O2-3 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 *3 C u1 p0 c0 {1,S} {2,S} {18,S} -6 C u0 p0 c0 {4,S} {7,S} {19,D} -7 O u0 p2 c0 {2,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 O u0 p2 c0 {6,D} +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {3,S} {4,S} {19,S} +8 C u0 p0 c0 {1,S} {2,D} {6,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} C5H10-4 1 *1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} @@ -3559,11 +3559,11 @@ C9H8 CH3S_p multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} HCl 1 *1 Cl u0 p3 c0 {2,S} @@ -3571,15 +3571,15 @@ HCl NCN multiplicity 3 -1 N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 N u1 p1 c0 {2,D} +1 N u1 p1 c0 {3,D} +2 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} NCO multiplicity 2 -1 *1 N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} +1 O u0 p2 c0 {3,D} +2 *1 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} C4H5-3 multiplicity 2 @@ -3598,3 +3598,1566 @@ H2S_r 2 *2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 *3 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 *1 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {2,S} + +C2H3O-2 +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 *3 C u1 p0 c0 {3,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH2 +multiplicity 3 +1 *3 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {1,S} + +C3H8O +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C3H7O +multiplicity 2 +1 O u0 p2 c0 {3,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C2 +multiplicity 3 +1 C u1 p0 c0 {2,T} +2 *3 C u1 p0 c0 {1,T} + +C2H-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 *2 H u0 p0 c0 {1,S} + +C2H3O-3 +multiplicity 2 +1 *3 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H4O-2 +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {1,S} + +C2H6O2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {2,S} + +C3H8O2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {2,S} + +C3H7O2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H7O2-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} + +C3H8O2-2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +C2H5S +multiplicity 2 +1 S u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C2H4S +1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} + +C2H6S +1 S u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H3S +multiplicity 2 +1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H6S +1 S u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C3H5S +multiplicity 2 +1 S u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {2,S} {4,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C3H6S-2 +1 S u0 p2 c0 {2,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +CH3S +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C3H5S-2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {9,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CHS +multiplicity 2 +1 S u0 p2 c0 {2,D} +2 *3 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CH2S +1 S u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C2H6OS +1 S u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +C2H5OS +multiplicity 2 +1 S u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +CH2OS +1 *1 S u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {1,S} + +CHOS +multiplicity 2 +1 *3 S u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +C7H12 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +7 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} + +C7H11 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} + +C5H9-5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H7-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H8-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C6H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H10 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C5H7-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +C5H3 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,T} {7,S} +5 C u0 p0 c0 {3,T} {8,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C5H4 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,T} {8,S} +5 C u0 p0 c0 {3,T} {9,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C6H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {10,S} +6 C u0 p0 c0 {4,T} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {3,T} {11,S} +6 C u0 p0 c0 {4,T} {12,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C7H12-2 +1 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C7H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +7 *3 C u1 p0 c0 {4,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} + +C7H12-3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C7H11-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +7 *3 C u1 p0 c0 {1,S} {2,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} + +C8H14 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {7,S} {21,S} {22,S} +7 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +8 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} +9 *2 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} + +C8H13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +7 C u0 p0 c0 {5,S} {8,S} {20,S} {21,S} +8 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C9H16 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {9,S} {22,S} {23,S} +7 C u0 p0 c0 {3,S} {4,S} {16,S} {17,S} +8 C u0 p0 c0 {5,S} {9,S} {18,S} {19,S} +9 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C9H15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +8 C u0 p0 c0 {5,S} {9,S} {22,S} {23,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} + +C9H16-2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {8,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {8,S} {24,S} {25,S} +7 C u0 p0 c0 {3,S} {9,S} {18,S} {19,S} +8 *1 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +9 C u0 p0 c0 {4,S} {7,S} {20,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 *2 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} + +C9H15-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {9,S} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,S} {22,S} {23,S} +9 *3 C u1 p0 c0 {7,S} {8,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} + +H2N +multiplicity 2 +1 *1 N u1 p1 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HN +multiplicity 3 +1 *1 N u2 p1 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +H2N2 +1 *1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HN2 +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 *3 N u1 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} + +H3N2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {2,S} + +H2N2-2 +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 N u2 p1 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H3N2-2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH3NO +1 *1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {1,S} + +CH2NO +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CN +multiplicity 2 +1 N u0 p1 c0 {2,T} +2 *3 C u1 p0 c0 {1,T} + +CH3N +1 *1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {1,S} + +CH2N +multiplicity 2 +1 *3 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH3N-2 +1 N u0 p1 c0 {2,D} {5,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH2N-2 +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 *3 C u1 p0 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH5N +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CH4N +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH5N-2 +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CH4N-2 +multiplicity 2 +1 *3 N u1 p1 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CNO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 *3 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +C2H4N +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,D} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H3N +multiplicity 3 +1 N u0 p1 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *3 C u2 p0 c0 {1,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H5N +1 N u0 p1 c0 {2,S} {3,D} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H4N-2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,D} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +H3NO +1 O u0 p2 c0 {2,S} {5,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +H2NO +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *3 N u1 p1 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H3NO-2 +1 *1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {1,S} + +H2NO-2 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH4N2 +1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3N2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,D} +2 *3 N u1 p1 c0 {1,S} {6,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +C3H8O-2 +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 *2 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} + +C3H7O-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C3H8O-3 +1 O u0 p2 c0 {2,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C3H7O-3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} + +C5H12O +1 O u0 p2 c0 {4,S} {18,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} + +C5H11O +multiplicity 2 +1 O u0 p2 c0 {3,S} {17,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} + +C3H8O-4 +1 O u0 p2 c0 {3,S} {12,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C3H7O-4 +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +CH3S-2 +multiplicity 2 +1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C3H7S +multiplicity 2 +1 S u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} + +C3H8S +1 S u0 p2 c0 {2,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C2H3S-2 +multiplicity 2 +1 S u0 p2 c0 {3,D} +2 *3 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H4S-2 +1 S u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C4H7S +multiplicity 2 +1 S u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C4H8S +1 S u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C2H3S-3 +multiplicity 2 +1 S u0 p2 c0 {3,S} {6,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +C2H4S-3 +1 S u0 p2 c0 {2,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +C3H3S +multiplicity 2 +1 S u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u0 p0 c0 {4,D} {5,S} {7,S} +4 *3 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C3H4S +1 S u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C4H7S-2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C4H8S-2 +1 S u0 p2 c0 {2,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C2H3S2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {7,S} +2 S u0 p2 c0 {4,D} +3 *3 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} + +C2H4S2 +1 S u0 p2 c0 {3,S} {8,S} +2 S u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} + +C3H5S2 +multiplicity 2 +1 S u0 p2 c0 {4,S} {10,S} +2 S u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +C3H6S2 +1 S u0 p2 c0 {3,S} {11,S} +2 S u0 p2 c0 {5,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} + +C3H3S-2 +multiplicity 2 +1 S u0 p2 c0 {2,S} {6,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +C3H4S-2 +1 S u0 p2 c0 {2,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} + +C4H5S +multiplicity 2 +1 S u0 p2 c0 {3,S} {9,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} + +C4H6S +1 S u0 p2 c0 {2,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} + +C7H7S +multiplicity 2 +1 S u0 p2 c0 {8,S} {15,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {9,S} +6 C u0 p0 c0 {4,B} {7,B} {10,S} +7 C u0 p0 c0 {5,B} {6,B} {12,S} +8 *3 C u1 p0 c0 {1,S} {2,S} {14,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {1,S} + +C7H8S +1 S u0 p2 c0 {2,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {15,S} +9 *2 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {1,S} + +C8H9S +multiplicity 2 +1 S u0 p2 c0 {4,S} {18,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {3,B} {8,B} {13,S} +6 C u0 p0 c0 {3,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {9,B} {14,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {1,S} + +C8H10S +1 S u0 p2 c0 {2,S} {19,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} +10 *2 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {1,S} + +CHS2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {4,S} +2 S u0 p2 c0 {3,D} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} + +CH2S2 +1 S u0 p2 c0 {3,S} {5,S} +2 S u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +C3H3S-3 +multiplicity 2 +1 S u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *3 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C3H4S-3 +1 S u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {4,S} + +C3HS +multiplicity 2 +1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,T} +3 *3 C u1 p0 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,T} {5,S} +5 H u0 p0 c0 {4,S} + +C3H2S +1 S u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {6,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} + +C2H4S-4 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {1,S} + +C2H3S-4 +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2S2-2 +1 *1 S u0 p2 c0 {3,S} {5,S} +2 S u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {1,S} + +CHS2-2 +multiplicity 2 +1 *3 S u1 p2 c0 {3,S} +2 S u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +C2H2S +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} + +C2HS +multiplicity 2 +1 *3 S u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} + +C6H6S +1 *1 S u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {7,B} {9,S} +6 C u0 p0 c0 {4,B} {7,B} {10,S} +7 C u0 p0 c0 {5,B} {6,B} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {7,S} +13 *2 H u0 p0 c0 {1,S} + +C6H5S +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {7,B} {9,S} +6 C u0 p0 c0 {4,B} {7,B} {10,S} +7 C u0 p0 c0 {5,B} {6,B} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {7,S} + +C4H7O-7 +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C4H8O-7 +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 4205feded9..6bb563e4e7 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -4239,12 +4239,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -4265,12 +4265,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -4940,12 +4940,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + authors = [""'Narendrapurapu, B. S.'"", ""'Simmonett, A. C.'"", ""'Schaefer, H. F.'"", ""'Miller, J. A.'"", ""'Klippenstein, S. J.'""], title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = "'The Journal of Physical Chemistry A'", - volume = "'115 (49)'", - pages = """'14209-14214'""", - year = "'2011'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'115 (49)'"", + pages = ""'14209-14214'"", + year = ""'2011'"", ), referenceType = "theory", rank = 4, @@ -4966,12 +4966,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + authors = [""'Narendrapurapu, B. S.'"", ""'Simmonett, A. C.'"", ""'Schaefer, H. F.'"", ""'Miller, J. A.'"", ""'Klippenstein, S. J.'""], title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = "'The Journal of Physical Chemistry A'", - volume = "'115 (49)'", - pages = """'14209-14214'""", - year = "'2011'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'115 (49)'"", + pages = ""'14209-14214'"", + year = ""'2011'"", ), referenceType = "theory", rank = 4, @@ -4992,12 +4992,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + authors = [""'Narendrapurapu, B. S.'"", ""'Simmonett, A. C.'"", ""'Schaefer, H. F.'"", ""'Miller, J. A.'"", ""'Klippenstein, S. J.'""], title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = "'The Journal of Physical Chemistry A'", - volume = "'115 (49)'", - pages = """'14209-14214'""", - year = "'2011'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'115 (49)'"", + pages = ""'14209-14214'"", + year = ""'2011'"", ), referenceType = "theory", rank = 4, @@ -5018,12 +5018,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + authors = [""'Narendrapurapu, B. S.'"", ""'Simmonett, A. C.'"", ""'Schaefer, H. F.'"", ""'Miller, J. A.'"", ""'Klippenstein, S. J.'""], title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = "'The Journal of Physical Chemistry A'", - volume = "'115 (49)'", - pages = """'14209-14214'""", - year = "'2011'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'115 (49)'"", + pages = ""'14209-14214'"", + year = ""'2011'"", ), referenceType = "theory", rank = 4, @@ -5147,12 +5147,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Zador, J.'", "'Miller, J. A.'"], + authors = [""'Zador, J.'"", ""'Miller, J. A.'""], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = "'Proceedings of the Combustion Institute'", - volume = "'35 (1)'", - pages = """'181-188'""", - year = "'2015'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'35 (1)'"", + pages = ""'181-188'"", + year = ""'2015'"", ), referenceType = "theory", rank = 4, @@ -5173,12 +5173,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Zador, J.'", "'Miller, J. A.'"], + authors = [""'Zador, J.'"", ""'Miller, J. A.'""], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = "'Proceedings of the Combustion Institute'", - volume = "'35 (1)'", - pages = """'181-188'""", - year = "'2015'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'35 (1)'"", + pages = ""'181-188'"", + year = ""'2015'"", ), referenceType = "theory", rank = 4, @@ -5199,12 +5199,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5225,12 +5225,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5251,12 +5251,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5277,12 +5277,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5303,12 +5303,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5329,12 +5329,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5355,12 +5355,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5381,12 +5381,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5407,12 +5407,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5433,12 +5433,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5459,12 +5459,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5485,12 +5485,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5511,12 +5511,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5537,12 +5537,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5563,12 +5563,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5589,12 +5589,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5615,12 +5615,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5641,12 +5641,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'120 (20)'", - pages = """'3424-3432'""", - year = "'2016'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'120 (20)'"", + pages = ""'3424-3432'"", + year = ""'2016'"", ), referenceType = "theory", rank = 4, @@ -5667,12 +5667,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + authors = [""'Semenikhin, A. S.'"", ""'Savchenkova, A. S.'"", ""'Chechet, I. V.'"", ""'Matveev, S. G.'"", ""'Liu, Z.'"", ""'Frenklach, M.'"", ""'Mebel, A. M.'""], title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (37)'", - pages = """'25401-25413'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (37)'"", + pages = ""'25401-25413'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -5693,12 +5693,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Violi, A.'", "'Truong, T. N.'", "'Sarofim, A. F.'"], + authors = [""'Violi, A.'"", ""'Truong, T. N.'"", ""'Sarofim, A. F.'""], title = 'Kinetics of Hydrogen Abstraction Reactions from Polycyclic Aromatic Hydrocarbons by H Atoms', - journal = "'The Journal of Physical Chemistry A'", - volume = "'108 (22)'", - pages = """'4846-4852'""", - year = "'2004'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'108 (22)'"", + pages = ""'4846-4852'"", + year = ""'2004'"", ), referenceType = "theory", rank = 9, @@ -5719,12 +5719,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Seta, T.'", "'Nakajima, M.'", "'Miyoshi, A.'"], + authors = [""'Seta, T.'"", ""'Nakajima, M.'"", ""'Miyoshi, A.'""], title = 'High-Temperature Reactions of OH Radicals with Benzene and Toluene', - journal = "'The Journal of Physical Chemistry A'", - volume = "'110 (15)'", - pages = """'5081-5090'""", - year = "'2006'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'110 (15)'"", + pages = ""'5081-5090'"", + year = ""'2006'"", ), referenceType = "theory", rank = 1, @@ -5745,12 +5745,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Mai, T. V. T.'", "'Ratkiewicz, A.'", "'Duong, M. v.'", "'Huynh, L. K.'"], + authors = [""'Mai, T. V. T.'"", ""'Ratkiewicz, A.'"", ""'Duong, M. v.'"", ""'Huynh, L. K.'""], title = 'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', - journal = "'Chemical Physics Letters'", - volume = "'646'", - pages = """'102-109'""", - year = "'2016'", + journal = ""'Chemical Physics Letters'"", + volume = ""'646'"", + pages = ""'102-109'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -5771,12 +5771,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Mai, T. V. T.'", "'Ratkiewicz, A.'", "'Duong, M. v.'", "'Huynh, L. K.'"], + authors = [""'Mai, T. V. T.'"", ""'Ratkiewicz, A.'"", ""'Duong, M. v.'"", ""'Huynh, L. K.'""], title = 'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', - journal = "'Chemical Physics Letters'", - volume = "'646'", - pages = """'102-109'""", - year = "'2016'", + journal = ""'Chemical Physics Letters'"", + volume = ""'646'"", + pages = ""'102-109'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -5797,12 +5797,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + authors = [""'Semenikhin, A. S.'"", ""'Savchenkova, A. S.'"", ""'Chechet, I. V.'"", ""'Matveev, S. G.'"", ""'Liu, Z.'"", ""'Frenklach, M.'"", ""'Mebel, A. M.'""], title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (37)'", - pages = """'25401-25413'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (37)'"", + pages = ""'25401-25413'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -5823,12 +5823,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + authors = [""'Semenikhin, A. S.'"", ""'Savchenkova, A. S.'"", ""'Chechet, I. V.'"", ""'Matveev, S. G.'"", ""'Liu, Z.'"", ""'Frenklach, M.'"", ""'Mebel, A. M.'""], title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (37)'", - pages = """'25401-25413'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (37)'"", + pages = ""'25401-25413'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -5849,12 +5849,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + authors = [""'Semenikhin, A. S.'"", ""'Savchenkova, A. S.'"", ""'Chechet, I. V.'"", ""'Matveev, S. G.'"", ""'Liu, Z.'"", ""'Frenklach, M.'"", ""'Mebel, A. M.'""], title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (37)'", - pages = """'25401-25413'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (37)'"", + pages = ""'25401-25413'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -5875,12 +5875,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + authors = [""'Semenikhin, A. S.'"", ""'Savchenkova, A. S.'"", ""'Chechet, I. V.'"", ""'Matveev, S. G.'"", ""'Liu, Z.'"", ""'Frenklach, M.'"", ""'Mebel, A. M.'""], title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (37)'", - pages = """'25401-25413'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (37)'"", + pages = ""'25401-25413'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -5901,12 +5901,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + authors = [""'Semenikhin, A. S.'"", ""'Savchenkova, A. S.'"", ""'Chechet, I. V.'"", ""'Matveev, S. G.'"", ""'Liu, Z.'"", ""'Frenklach, M.'"", ""'Mebel, A. M.'""], title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (37)'", - pages = """'25401-25413'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (37)'"", + pages = ""'25401-25413'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -5916,3 +5916,56827 @@ """, ) +entry( + index = 285, + label = "H2 + O_rad <=> HO + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (96.0228, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Dean, A. M. [118]""", + longDesc = +u""" +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +Converted to training reaction from rate rule: X_H;O_atom_triplet +""", +) + +entry( + index = 286, + label = "H2 + OH_p23 <=> H2O + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.4e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (84.2448, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Dean, A. M. [118]""", + longDesc = +u""" +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +Converted to training reaction from rate rule: X_H;O_pri_rad +""", +) + +entry( + index = 287, + label = "H2 + CH3O-2 <=> CH4O-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (28000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (89.2123, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Dean, A. M. [118]""", + longDesc = +u""" +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +Converted to training reaction from rate rule: X_H;O_sec_rad +""", +) + +entry( + index = 288, + label = "H2 + CH3_p23 <=> CH4b + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.62e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (94.3429, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Dean, A. M. [118]""", + longDesc = +u""" +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +Converted to training reaction from rate rule: X_H;C_methyl +""", +) + +entry( + index = 289, + label = "H2 + O2 <=> HO2_r12 + H", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (2e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (52.9694, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""Estimate [W.H. Green]""", + longDesc = +u""" +Converted to training reaction from rate rule: X_H;O2b +""", +) + +entry( + index = 290, + label = "CH4O-2 + O2 <=> HO2_r12 + CH3O-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-16.919, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""Estimate [W.H. Green]""", + longDesc = +u""" +Converted to training reaction from rate rule: O/H/NonDeC;O2b +""", +) + +entry( + index = 291, + label = "OH_p23 + C2H6 <=> H2O + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (3.558e+07, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (39.2041, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H)""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +Rate expressions for H atom abstraction from fuels. +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: primary (a) +Verified by Karma James + +**HOWEVER** This entry should probably use the numbers for primary(d) not primary(a). +Primary(a) is for a primary on neopentane; primary(d) is for a primary on propane. +Richard West. (Updated accordingly). + +These numbers reported by Curran et al. were apparently taken from +N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 + +Rate expression is changed to per H.(divided by 3) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H3/Cs;O_pri_rad +""", +) + +entry( + index = 292, + label = "OH_p23 + C3H8 <=> H2O + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (900000, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.74047, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +Rate expressions for H atom abstraction from fuels. +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: secondary (b) + +Verified by Karma James + +These numbers reported by Curran et al. were apparently taken from +N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 + + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H2/NonDeC;O_pri_rad +""", +) + +entry( + index = 293, + label = "OH_p23 + iC4H10b <=> H2O + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.7e+06, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (-6.07098, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +Rate expressions for H atom abstraction from fuels. +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: tertiary (c) + +Verified by Karma James + +These numbers reported by Curran et al. were apparently taken from +N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 + +Converted to training reaction from rate rule: C/H/Cs3;O_pri_rad +""", +) + +entry( + index = 294, + label = "C2H6 + O_rad <=> HO + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (5700, 'cm^3/(mol*s)'), + n = 3.05, + Ea = (46.4424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: primary (a) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H3/Cs;O_atom_triplet +""", +) + +entry( + index = 295, + label = "C3H8 + O_rad <=> HO + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (47800, 'cm^3/(mol*s)'), + n = 2.71, + Ea = (57.4045, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: secondary (b) + +Verified by Karma James + + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H2/NonDeC;O_atom_triplet +""", +) + +entry( + index = 296, + label = "iC4H10b + O_rad <=> HO + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (383000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.9232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O, Site: tertiary (c) + +Verified by Karma James + + +This rate parameter actually comes from following new mechanism for PRF. + +https://www-pls.llnl.gov/data/docs/science_and_technology/chemistry/combustion/prf_2d_mech.txt + +Yushi Suzuki + +Converted to training reaction from rate rule: C/H/Cs3;O_atom_triplet +""", +) + +entry( + index = 297, + label = "HO2_r3 + C2H6 <=> H2O2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.68e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (85.5, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Walker, R. W. Reactions of HO 2 radicals in combustion chemistry.""", + longDesc = +u""" +Walker, R. W. Symposium (International) on Combustion. Vol. 22. No. 1. Elsevier, 1989. +Reactions of HO 2 radicals in combustion chemistry. + +Cited as source in: +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: primary (a) +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H3/Cs;O_rad/NonDeO +""", +) + +entry( + index = 298, + label = "HO2_r3 + C3H8 <=> H2O2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (73.9982, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: secondary (b) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H2/NonDeC;O_rad/NonDeO +""", +) + +entry( + index = 299, + label = "HO2_r3 + iC4H10b <=> H2O2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.8e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (66.9984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: tertiary (c) + +Verified by Karma James + +Converted to training reaction from rate rule: C/H/Cs3;O_rad/NonDeO +""", +) + +entry( + index = 300, + label = "CH3O-2 + C2H6 <=> CH4O-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (3.162e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: primary (a) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H3/Cs;O_rad/NonDeC +""", +) + +entry( + index = 301, + label = "CH3O-2 + C3H8 <=> CH4O-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (36.0818, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: secondary (b) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H2/NonDeC;O_rad/NonDeC +""", +) + +entry( + index = 302, + label = "CH3O-2 + iC4H10b <=> CH4O-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.9e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (40.6005, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:CH3O, Site: tertiary (c) + +Verified by Karma James + +Converted to training reaction from rate rule: C/H/Cs3;O_rad/NonDeC +""", +) + +entry( + index = 303, + label = "C2H6 + O2 <=> HO2_r12 + C2H5", + degeneracy = 12.0, + kinetics = Arrhenius( + A = (8.4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (212.38, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: primary (a) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 9) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H3/Cs;O2b +""", +) + +entry( + index = 304, + label = "C3H8 + O2 <=> HO2_r12 + C3H7", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (201.711, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: secondary (b) + +Verified by Karma James + +Rate expression is changed to per H.(divided by 2) +Yushi Suzuki + +Converted to training reaction from rate rule: C/H2/NonDeC;O2b +""", +) + +entry( + index = 305, + label = "iC4H10b + O2 <=> HO2_r12 + C4H9-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (192.715, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Rate expressions for H atom abstraction from fuels. + +pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:O2, Site: tertiary (c) + +Verified by Karma James + +Converted to training reaction from rate rule: C/H/Cs3;O2b +""", +) + +entry( + index = 306, + label = "H2 + O2 <=> HO2_r12 + H", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (2.9e+14, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (236.982, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (800, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al. [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2 + O2 --> H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1091, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 3,2. + +Verified by Karma James + +pg. 1109: Discussion of evaluated data + +Recommended value computed using reverse rate and thermodynamics + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: H2;O2b +""", +) + +entry( + index = 307, + label = "H2 + C2H3 <=> C2H4 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9460, 'cm^3/(mol*s)'), + n = 2.56, + Ea = (21.0455, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 6, + shortDesc = u"""Knyazev et al. [119] Transition state theory.""", + longDesc = +u""" +[119] Knyazev, V.D; Bencsura, A.; Stoliarov, S.I.; Slagle, I.R. J. Phys. Chem. 1996, 100, 11346. +H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 9.45E+03), to get rate expression per H atom. + +Converted to training reaction from rate rule: H2;Cd_pri_rad +""", +) + +entry( + index = 308, + label = "H2 + C2H <=> C2H2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.08e+13, 'cm^3/(mol*s)', '*|/', 3.16), + n = 0, + Ea = (9.07928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [94] literature review.""", + longDesc = +u""" +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +H2 + C2H --> H + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 863 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 1. Bimolecular reactions - C2H Radical Reactions. + +Verified by Karma James + +pg.1013-1014: Discussion on evaluated data + +C2H+H2-->C2H2+H: Recommended rate coefficient is that reported by Koshi et al. Rate + +coefficient was computed for low temperatures, but extrapolation to higher temperatures +fits other reported data reasonably well. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: H2;Ct_rad +""", +) + +entry( + index = 309, + label = "H2 + C6H5 <=> C6H6 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (57200, 'cm^3/(mol*s)'), + n = 2.43, + Ea = (26.2755, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (5000, 'K'), + ), + rank = 6, + shortDesc = u"""Mebel et al. [122] Transition state theory.""", + longDesc = +u""" +[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. +H2 + phenyl --> H + benzene C.D.W divided original rate expression by 2 ( from A = 5.71E+04), to get rate expression per H atom. + +Converted to training reaction from rate rule: H2;Cb_rad +""", +) + +entry( + index = 310, + label = "H2 + HCO_r3 <=> CH2O + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)', '*|/', 5), + n = 2, + Ea = (204.765, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al. [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2 + HCO --> H + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,2. + +Verified by Karma James + +pg. 1147: Discussion of evaluated data + +Recommended value computed using reverse rate and thermodynamics + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: H2;CO_pri_rad +""", +) + +entry( + index = 311, + label = "H2 + C2H3O <=> C2H4O + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.12e+06, 'cm^3/(mol*s)', '*|/', 3), + n = 1.82, + Ea = (217.289, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al. [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2 + CH3CO --> H + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +pg. 1229: Discussion on evaluated data + +No experimental data for forward rxn, at the time + +Reviewers noticed that k(H+HCHO=H2+HCO) / k(H+CH3CHO=H2+CH3CO) ~ 2, due to double the number of H atoms available + +Used 0.5*k(H+HCHO=H2+HCO) and equilibrium constant to compute recommended rate expression + +Verified by MRH on 10Aug2009 + +Converted to training reaction from rate rule: H2;CO_rad/NonDe +""", +) + +entry( + index = 312, + label = "H2 + OH_p23 <=> H2O + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.82e+09, 'cm^3/(mol*s)'), + n = 1.21, + Ea = (83.9729, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2400, 'K'), + ), + rank = 6, + shortDesc = u"""Isaacson [123] Transition state theory.""", + longDesc = +u""" +[123] Isaacson, A.D. J. Chem. Phys. 1997, 107, 3832. +H2 + O2 --> H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +166. [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. + +H2 + CH3O --> H + CH3OH The calculated reverse rate constants are in good agreement with experiment. (This is -R1 in the paper) + +C.D.W divided original rate expression by 2, to get rate expression per H atom. + +Verified by Greg Magoon; maximum error of fitted expression from tabular data for forward rate constant, kr1 is 15% (cf. p. 3758) + +Converted to training reaction from rate rule: H2;O_pri_rad +""", +) + +entry( + index = 313, + label = "H2 + CH3O-2 <=> CH4O-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1264, 'cm^3/(mol*s)'), + n = 4, + Ea = (69.8885, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;O_rad/NonDeC +""", +) + +entry( + index = 314, + label = "CH4b + O2 <=> HO2_r12 + CH3_p23", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (7.94e+13, 'cm^3/(mol*s)', '*|/', 10), + n = 0, + Ea = (237.777, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [95] literature review.""", + longDesc = +u""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH4 + O2 --> CH3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 417 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O2 Reactions. + +Verified by Karma James + +pg.483: Discussion on evaluated data + +O2+CH4 --> HO2+CH3: Recommended data based on experimental value for CH2O + O2 --> + +HO2 + HCO. Assumes equal A factor per C-H bond and Ea = deltaH. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_methane;O2b +""", +) + +entry( + index = 315, + label = "C2H5 + CH4b <=> C2H6 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0864, 'cm^3/(mol*s)', '*|/', 2), + n = 4.14, + Ea = (52.551, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al. [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + C2H5 --> CH3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +pg. 1177: Discussion on evaluated data + +No experimental data for forward rxn, at the time + +Recommended data from reverse rate and equilibrium constant + +Verified by MRH on 10Aug2009 + +Converted to training reaction from rate rule: C_methane;C_rad/H2/Cs +""", +) + +entry( + index = 316, + label = "C3H7 + CH4b <=> C3H8 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.000724, 'cm^3/(mol*s)', '*|/', 2), + n = 4.4, + Ea = (45.1454, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al. [91] literature review.""", + longDesc = +u""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +CH4 + iso-C3H7 --> CH3 + C3H8 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,10. + +Verified by Karma James + +pg. 935: Discussion on evaluated data + +Entry 42,10: No data available at the time. Author recommends rate coefficient + +expression based on reverse rate and equilibrium constant. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_methane;C_rad/H/NonDeC +""", +) + +entry( + index = 317, + label = "C2H + CH4b <=> C2H2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.812e+12, 'cm^3/(mol*s)', '*|/', 10), + n = 0, + Ea = (2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al. [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + C2H --> CH3 + C2H2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,10. + +Verified by Karma James + +pg. 1220: Discussion of evaluated data + +Recommended data is expression given by Brown and Laufer (1981). + +They computed the pre-exponential factor by the bond energy-bond order (BEBO) method + +and combined that with experimental k at room temperature to yield Arrhenius expression +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C_methane;Ct_rad +""", +) + +entry( + index = 318, + label = "C6H5 + CH4b <=> C6H6 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (560, 'K'), + Tmax = (1410, 'K'), + ), + rank = 5, + shortDesc = u"""Heckmann et al. [124]""", + longDesc = +u""" +[124] Heckmann, E.; Hippler, H. Troe, J. Sypm. Int. Combust. Proc. 1996, 26, 543. +Absolute value measured directly (excitation technique: thermal, analytical technique: vis-UV absorption) CH4 + phenyl --> benzene + +C.D.W divided original rate expression by 4, to get rate expression per H atom. + +Converted to training reaction from rate rule: C_methane;Cb_rad +""", +) + +entry( + index = 319, + label = "HCO_r3 + CH4b <=> CH2O + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (7280, 'cm^3/(mol*s)', '*|/', 5), + n = 2.85, + Ea = (143.302, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al. [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + HCO --> CH3 + CH2O C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,10. + +Verified by Karma James + +pg. 1150: Discussion on evaluated data + +Recommended data computed using reverse rate and equilibrium constant + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C_methane;CO_pri_rad +""", +) + +entry( + index = 320, + label = "CH4b + C2H3O <=> C2H4O + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (2172, 'cm^3/(mol*s)', '*|/', 5), + n = 2.88, + Ea = (155.826, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al. [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + CH3CO --> CH3 + CH3CHO C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,10. + +Verified by Karma James + +pg. 1231: Discussion on evaluated data + +Recommended number computed from reverse rate and equilibrium constant + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C_methane;CO_rad/NonDe +""", +) + +entry( + index = 321, + label = "OH_p23 + CH4b <=> H2O + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.54, 'cm^3/(mol*s)'), + n = 3.95, + Ea = (22.5099, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (223, 'K'), + Tmax = (2400, 'K'), + ), + rank = 6, + shortDesc = u"""Melissas and Truhlar [125] Transition state theory.""", + longDesc = +u""" +[125] Melissas, V.S.; Truhlar, D.G. J. Chem. Phys. 1993,99,1010. +CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. + +Converted to training reaction from rate rule: C_methane;O_pri_rad +""", +) + +entry( + index = 322, + label = "CH3O-2 + CH4b <=> CH4O-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00062, 'cm^3/(mol*s)'), + n = 5, + Ea = (23.3467, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + longDesc = +u""" +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +CH4 + CH3O --> CH3 + CH3OH The calculated reverse rate constants are in good agreement with experiment. (Rxn. -R3 in paper) + +C.D.W divided original rate expression by 4 ( from A= 1.51E+09), to get rate expression per H atom. + +Verified by Greg Magoon; cf. reverse reaction, #261, below + +Converted to training reaction from rate rule: C_methane;O_rad/NonDeC +""", +) + +entry( + index = 323, + label = "HO2_r3 + CH4b <=> H2O2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.812e+11, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (77.7387, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al. [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH4 + HO2 --> CH3 + H2O2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1093, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 10,7. + +Verified by Karma James + +pg. 1131: Discussion on evaluated data + +Recommended data is based on expression for HO2 attach on alkanes (Walker) + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C_methane;O_rad/NonDeO +""", +) + +entry( + index = 324, + label = "C2H + C2H6 <=> C2H2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (3.612e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al. [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H6 + C2H --> C2H5 + C2H2 C.D.W divided original rate expression by 6, to get rate expression per H atom. + +pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,11. + +Verified by Karma James + +pg. 1221: Discussion on evaluated data + +Recommended data is based on expression given by Brown and Laufer (1981). + +Brown and Laufer calculated pre-exponential factor by BEBO method and +combined calculation with experimental measurement of k at room temperature. +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C/H3/Cs;Ct_rad +""", +) + +entry( + index = 325, + label = "C6H5 + C2H6 <=> C6H6 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (2.088e+11, 'cm^3/(mol*s)', '*|/', 2.35), + n = 0, + Ea = (18.577, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (565, 'K'), + Tmax = (1000, 'K'), + ), + rank = 5, + shortDesc = u"""Park et al. [126]""", + longDesc = +u""" +[126] Park, J.; Gheyas, S.; Lin, M.C. Int. J. Chem. Kinet. 2001, 33, 64. +Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis. + +Phenyl radicals are produced from 193 nm photolysis of C6H5COCH3. The cavity ringdown spectroscopy and/or mass spectroscopy + +have been used to monitor reactant and/or products. C2H6 + phenyl --> C2H5 + benzene. + +C.D.W divided original rate expression by 6 ( from A= 2.09E+11), to get rate expression per H atom. Original delta A = 2.0E+10. + +Converted to training reaction from rate rule: C/H3/Cs;Cb_rad +""", +) + +entry( + index = 326, + label = "HCO_r3 + C2H6 <=> CH2O + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (46920, 'cm^3/(mol*s)', '*|/', 5), + n = 2.72, + Ea = (159.996, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al. [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H6 + HCO --> C2H5 + CH2O C.D.W divided original rate expression by 6(from A = 4.69E+04), to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,11. + +Verified by Karma James + +pg. 1150: Discussion on evaluated data + +Recommended data computed from reverse rate and equilibrium constant + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C/H3/Cs;CO_pri_rad +""", +) + +entry( + index = 327, + label = "C2H3O + C2H6 <=> C2H4O + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (18120, 'cm^3/(mol*s)', '*|/', 5), + n = 2.75, + Ea = (172.52, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al. [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H6 + CH3CO --> C2H5 + CH3CHO C.D.W divided original rate expression by 6(from A = 1.81E+04), to get rate expression per H atom. + +pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,11. + +Verified by Karma James + +pg. 1231: Discussion on evaluated data + +Recommended data computed using rate of C2H5+CH2O divided by 2 (since only one O=C-H + +hydrogen is present in CH3CHO) and equilibrium constant +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C/H3/Cs;CO_rad/NonDe +""", +) + +entry( + index = 328, + label = "OH_p23 + CH3CHO_r1 <=> H2O + C2H3O-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.551e+06, 'cm^3/(mol*s)'), + n = 2.2, + Ea = (18.3785, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (295, 'K'), + Tmax = (600, 'K'), + ), + rank = 6, + shortDesc = u"""Taylor et al. [127] Transition state theory.""", + longDesc = +u""" +[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. +CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?) + +C.D.W divided original rate expression by 3(from A = 1.55E+06), to get rate expression per H atom. + +Converted to training reaction from rate rule: C/H3/CO;O_pri_rad +""", +) + +entry( + index = 329, + label = "CH4O + CH3_p23 <=> CH4b + CH3O", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000615, 'cm^3/(mol*s)'), + n = 4.9, + Ea = (28.1165, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + longDesc = +u""" +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +CH3OH + CH3 --> CH2OH + CH4 The calculated rate constants are in good agreement with experiment. (Rxn. R4 in paper) + +C.D.W divided original rate expression by 3 ( from A= 8.43E+08), to get rate expression per H atom. + +Verified by Greg Magoon + +Converted to training reaction from rate rule: C/H3/O;C_methyl +""", +) + +entry( + index = 330, + label = "OH_p23 + CH4O <=> H2O + CH3O", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (24420, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (-1.75728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + longDesc = +u""" +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +CH3OH + OH --> CH2OH + H2O The calculated rate constants are in good agreement with experiment. (Rxn. R6 in paper) + +C.D.W divided original rate expression by 3 ( from A= 2.11E+11), to get rate expression per H atom. + +Verified by Greg Magoon +**Note that R2 from this paper appears to be missing from the RMG library, so I have added it as 1001** + +Converted to training reaction from rate rule: C/H3/O;O_pri_rad +""", +) + +entry( + index = 331, + label = "CH2 + C3H8 <=> CH3 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.51, 'cm^3/(mol*s)', '*|/', 10), + n = 3.46, + Ea = (31.2545, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] literature review.""", + longDesc = +u""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + CH2 --> iso-C3H7 + CH3 C.D.W divided original rate expression by 2(from A = 1.51), to get rate expression per H atom. + +pg 892, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,26. +Verified by Karma James + +pg. 910: Discussion on evaluated data + +Entry 40,26 (b): No data available at the time. Author estimates the rate coefficient + +expression as that of CH3+C3H8=i-C3H7+CH4. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C/H2/NonDeC;CH2_triplet +""", +) + +entry( + index = 332, + label = "CH3O + C3H8 <=> CH4O + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (60.4, 'cm^3/(mol*s)', '*|/', 5), + n = 2.95, + Ea = (50.1243, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] literature review.""", + longDesc = +u""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + CH2OH --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2(from A = 6.03E+01), to get rate expression per H atom. + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +pg. 910: Discussion on evaluated data + +Entry 40,39 (b) + +No experimental data, at the time + +Recommended value for C3H8+CH2OH-->n-C3H7+CH3OH comes from rate for C2H6+CH2OH-->C2H5+CH3OH + +No discussion on where rate for C3H8+CH2OH-->i-C3H7+CH3OH comes from: + +A is ~ factor of 3 smaller (6 hydrogens vs 2 ... seems reasonable to MRH) +E is 1 kcal/mol smaller (more stable to form secondary radical than primary) +Verified by MRH on 10Aug2009 + +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/O +""", +) + +entry( + index = 333, + label = "C2H3 + C3H8 <=> C2H4 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1020, 'cm^3/(mol*s)', '*|/', 10), + n = 3.1, + Ea = (36.9029, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] literature review.""", + longDesc = +u""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + C2H3 --> iso-C3H7 + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,19. + +Verified by Karma James + +pg. 906: Discussion on evaluated data + +Entry 40,19 (b): No data available at the time. The author recommends the rate coefficient + +expression of C2H3+C2H6=C2H5+C2H4 for the rxn C2H3+C3H8=n-C3H7+C2H4. The author +assumes the ratio of secondary-to-primary H-atom abstraction for the rxn CH3+C3H8 +to obtain the recommended rate coefficient expression. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C/H2/NonDeC;Cd_pri_rad +""", +) + +entry( + index = 334, + label = "C2H + C3H8 <=> C2H2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.21e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] literature review.""", + longDesc = +u""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + C2H --> iso-C3H7 + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,21. + +Verified by Karma James + +pg. 906-907: Discussion on evaluated data + +Entry 40,21 (b): No data available at the time. The author recommends the rate coefficient + +of C2H6+C2H=C2H2+C2H5 for the rxn C3H8+C2H=C2H2+n-C3H7. Due to the high exothermicity +of the rxn, the author assumes the H-atom abstraction rxn is limited to the number +of H-atoms available, thus recommedning a rate coefficient equal to one-third that +recommended for C3H8+C2H=C2H2+n-C3H7. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C/H2/NonDeC;Ct_rad +""", +) + +entry( + index = 335, + label = "HCO_r3 + C3H8 <=> CH2O + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.08e+07, 'cm^3/(mol*s)', '*|/', 3), + n = 1.9, + Ea = (170.958, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] literature review.""", + longDesc = +u""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + HCO --> iso-C3H7 + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,15. + +Verified by Karma James + +pg. 904: Discussion on evaluated data + +Entry 40,15 (b): No data available at the time. The author recommends a rate coefficient + +expression based on the reverse rxn (note: the author uses the rate of the rxn +n-C3H7+CH2O=HCO+C3H8 instead of i-C3H7+CH2O=HCO+C3H8) and equilibrium constant. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C/H2/NonDeC;CO_pri_rad +""", +) + +entry( + index = 336, + label = "C2H3O + C3H8 <=> C2H4O + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.3e+06, 'cm^3/(mol*s)', '*|/', 3), + n = 2, + Ea = (183.482, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] literature review.""", + longDesc = +u""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C3H8 + CH3CO --> iso-C3H7 + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 891, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 40,22. + +Verified by Karma James + +pg. 907: Discussion on evaluated data + +Entry 40,22 (b): No data available at the time. The author recommends a rate coefficient + +expression based on the equilibrium constant and the reverse rate (note: the author +estimates this reverse rate using the suggestions of Kerr, J.A. and Trotman-Dickenson, A.F.). +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C/H2/NonDeC;CO_rad/NonDe +""", +) + +entry( + index = 337, + label = "CH2 + iC4H10b <=> CH3 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.09e+12, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (20.5434, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] literature review.""", + longDesc = +u""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + CH2 --> tert-C4H9 + CH3 + +pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,25. + +Verified by Karma James + +pg.23-24: Discussion on evaluated data + +Entry 43,25(b): Tsang recommends the rate coefficient expression reported by Bohland et al. + +Tsang notes that the rate for CH2_triplet abstracting a H-atom is faster than +the recommended value for CH3 abstracting a H-atom. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C/H/Cs3;CH2_triplet +""", +) + +entry( + index = 338, + label = "C2H3 + iC4H10b <=> C2H4 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.904, 'cm^3/(mol*s)', '*|/', 5), + n = 3.46, + Ea = (10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] literature review.""", + longDesc = +u""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + C2H3 --> tert-C4H9 + C2H4 + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,19. + +Verified by Karma James + +pg.20: Discussion on evaluated data + +Entry 43,19(b): No data available at the time. Author recommends rate coefficient expression + +based on the rxn CH3+iC4H10=CH4+tC4H9: same Arrhenius A and n parameters, Ea decreased +by 8.5 kJ/mol. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C/H/Cs3;Cd_pri_rad +""", +) + +entry( + index = 339, + label = "C2H + iC4H10b <=> C2H2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.62e+11, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] literature review.""", + longDesc = +u""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + C2H --> tert-C4H9 + C2H2 + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,21. + +Verified by Karma James + +pg.21: Discussion on evaluated data + +Entry 43,21(b): No data available at the time. For the rxn iC4H10+C2H=C2H2+iC4H9, author + +recommends 1.5x the rate of the rxn C2H6+C2H=C2H2+C2H5 (9 vs. 6 primary H-atoms). +The author then recommends a rate coefficient for iC4H10+C2H=C2H2+tC4H9 that appears +to be 1/9 the rate of iC4H10+C2H=C2H2+iC4H9 (9 vs. 1 H-atom). +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C/H/Cs3;Ct_rad +""", +) + +entry( + index = 340, + label = "HCO_r3 + iC4H10b <=> CH2O + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (34300, 'cm^3/(mol*s)', '*|/', 5), + n = 2.5, + Ea = (175.477, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] literature review.""", + longDesc = +u""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + HCO --> tert-C4H9 + CH2O + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,15. + +Verified by Karma James + +pg.18: Discussion on evaluated data + +Entry 43,15(b): No data available at the time. For the rxn iC4H10+HCO=CH2O+iC4H9, author + +recommends 1.5x the rate of the rxn C3H8+HCO+CH2O+nC3H7 (9 vs. 6 primary H-atoms). +The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the +rate coefficient of iC4H10+HCO=CH2O+iC4H9, with the A factor divided by 9 (9 vs. 1 +H-atoms) and the Ea decreased by 20 kJ/mol. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C/H/Cs3;CO_pri_rad +""", +) + +entry( + index = 341, + label = "C2H3O + iC4H10b <=> C2H4O + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (34300, 'cm^3/(mol*s)', '*|/', 10), + n = 2.5, + Ea = (188.001, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] literature review.""", + longDesc = +u""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C4H10 + CH3CO --> tert-C4H9 + CH3CHO + +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 43,22. + +Verified by Karma James + +pg.21: Discussion on evaluated data + +Entry 43,22(b): No data available at the time. Author recommends rate coefficient expression + +based on the rxn iC4H10+HCO=CH2O+tC4H9. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C/H/Cs3;CO_rad/NonDe +""", +) + +entry( + index = 342, + label = "C2H4 + O2 <=> HO2_r12 + C2H3", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (1.4336e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (251.082, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Hua, Ruscic, and Wang 2005, transition state theory.""", + longDesc = +u""" +FORMER RATES +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H4 + O2 --> C2H3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1097, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,3. + +Verified by Karma James + +pg. 1184: Discussion on evaluated data + +Recommended data follows Walker's estimates for O2+alkane + +Note: The authors note that a lower lying channel, involving addition and +rearrangement prior to decomposition, may exist. +MRH 28-Aug-2009 + + +CURRENT RATES +Hua, H.; B. Ruscic; B. Wang. Chemical Physics 2005, 311, 335-341. +C2H4 + O2 --> C2H3 + HO2. + +Divided rate expression by 4 to get the rate expression per H atom. See page 338. +Overall, this agrees with the earlier rate that we used. +JDM 15-Jun-2010. + +Converted to training reaction from rate rule: Cd_pri;O2b +""", +) + +entry( + index = 343, + label = "C2H4 + O_rad <=> HO + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.512e+07, 'cm^3/(mol*s)'), + n = 1.91, + Ea = (116.399, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (290, 'K'), + Tmax = (1510, 'K'), + ), + rank = 6, + shortDesc = u"""Mahmud et al. [128] Transition state theory""", + longDesc = +u""" +[128] Mahmud, K.; Marshall, P.; Fontijn, A. J Phys. Chem. 1987, 91, `568. +C2H4 + O --> C2H3 + OH C.D.W divided original rate expression by 4(from A= 1.51E+07), to get rate expression per H atom. + +Converted to training reaction from rate rule: Cd_pri;O_atom_triplet +""", +) + +entry( + index = 344, + label = "C2H4 + C2H5 <=> C2H6 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (632, 'cm^3/(mol*s)', '*|/', 10), + n = 3.13, + Ea = (75.312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H4 + C2H5 --> C2H3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. + +pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,17. + +Verified by Karma James + +pgs. 1191-1192: Discussion on evaluated data + +Recommended data based on study performed by Halstead and Quinn + +Tsang fit the data against BEBO calculations (to attain the Arrhenius A, n) +and manually adjusted the E. +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cs +""", +) + +entry( + index = 345, + label = "OH_p23 + C2H4 <=> H2O + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (2.052e+13, 'cm^3/(mol*s)', '*|/', 3.16), + n = 0, + Ea = (109.161, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (650, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [95] literature review.""", + longDesc = +u""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +C2H4 + OH --> C2H3 + H2O C.D.W divided original rate expression by 4(from A= 2.05E+13), to get rate expression per H atom. + +pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.586-587: Discussion on evaluated data + +OH+C2H4 --> H2O+C2H3: Recommended rate taken from expression reported by Tully (1988). + +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri;O_pri_rad +""", +) + +entry( + index = 346, + label = "C3H6-2 + O_rad <=> HO + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.02e+10, 'cm^3/(mol*s)', '*|/', 3), + n = 0.7, + Ea = (116.943, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] literature review.""", + longDesc = +u""" +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + O --> CH3C=CH2 + OH + +pg 233-234: Discussion on evaluated data + +Verified by MRH on 6Aug2009 + +Entry 46,5(f): No measurements on H-atom abstraction rxns. Recommended rate coefficient + +is computed as follows: + +The rate of O + C3H6 --> OH + H2C=CH-*CH2 is computed using the expression: +[k(O+C2H6-->C2H5+HO)/k(OH+C2H6-->C2H5+H2O)] * k(OH+C3H6-->H2C=CH-*CH2+H2O). +The author uses this expression because he notes that OH and O H-atom abstraction +rxns generally follow the same trend. The O+C2H6, OH+C2H6, and OH+C3H6 +are from other Tsang review articles. +The rate of O+C3H6 --> OH+CH3C=CH2 is computed by adjusting the O+C3H6 --> OH+H2C=CH-*CH2 +rate coefficient: increasing the Ea/R by 880 Kelvin and multiplying the A +by ~0.345; these values come from the relative difference between the rxns +OH+C3H6 --> H2O+H2C=CH-*CH2 and OH+C3H6 --> H2O+CH3C=CH2 +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd/H/NonDeC;O_atom_triplet +""", +) + +entry( + index = 347, + label = "H + C3H6-2 <=> H2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (409000, 'cm^3/(mol*s)', '*|/', 4), + n = 2.5, + Ea = (40.9614, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] literature review.""", + longDesc = +u""" +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + H --> CH3C=CH2 + H2 + +pg 231: Discussion on evaluated data + +Previous modified Arrhenius parameters were for RELATIVE rate (kc/ka) + +Multipled kc/ka by ka to get kc (only one H to abstract, so no division necessary) + +Certified by MRH on 6Aug2009 + +Entry 46,4(c): No data available for H-atom abstraction rxns. The recommended rate + +coefficient is based on the author's assumption that methyl substitution has the +same influence in olefins as in alkanes. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd/H/NonDeC;H_rad +""", +) + +entry( + index = 348, + label = "CH3_p23 + C3H6-2 <=> CH4b + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.842, 'cm^3/(mol*s)', '*|/', 6), + n = 3.5, + Ea = (87.1946, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] literature review.""", + longDesc = +u""" +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + CH3 --> CH3C=CH2 + CH4 + +pg 237-239 + +Previous modified Arrhenius parameters were for RELATIVE rate (ke/kc) + +Multiplied ke/kc by kc to get ke (only one H to abstract, so no division necessary) + +Certified by MRH on 6Aug2009 + +Entry 46,16(e): Recommended rate coefficient is based on the author's assumption + +that methyl substitution has the same influence in olefins as in alkanes. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd/H/NonDeC;C_methyl +""", +) + +entry( + index = 349, + label = "C2H3 + C3H6-2 <=> C2H4 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.842, 'cm^3/(mol*s)', '*|/', 6), + n = 3.5, + Ea = (40.4593, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] literature review.""", + longDesc = +u""" +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + C2H3 --> CH3C=CH2 + C2H4 + +pg 240-241 + +Previous modified Arrhenius parameters were for RELATIVE rate (kc/ka) + +Multiplied kc/ka by ka to get kc (only one H to abstract, so no division necessary) + +Certified by MRH on 6Aug2009 + +Entry 46,19(c): No data available at the time. The recommended rate coefficient + +is based on the rate expressions for CH3 abstracting a H-atom from C3H6; all of +the Ea's have been decreased by 4kJ/mol. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_pri_rad +""", +) + +entry( + index = 350, + label = "C2H + C3H6-2 <=> C2H2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+12, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] literature review.""", + longDesc = +u""" +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2 + +pg 241 + +Verified by MRH on 6Aug2009 + +Entry 46,21(e): No data available at the time. Recommended rate expression is "somewhat + +smaller" than the rate of rxn C3H6+C2H --> C2H2+H2C=CH-*CH2. The rate of this rxn +is assumed to be the rate of the rxn C2H+C2H6 --> C2H2+C2H5. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd/H/NonDeC;Ct_rad +""", +) + +entry( + index = 351, + label = "OH_p23 + C3H6-2 <=> H2O + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.11e+06, 'cm^3/(mol*s)', '*|/', 2), + n = 2, + Ea = (109.704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [93] literature review.""", + longDesc = +u""" +[93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. +CH3CH=CH2 + OH --> CH3C=CH2 + H2O + +pg 235-236 + +Valid T range in reference suggested 700-2500K + +Uncertainty stated in reference was *2.0 + +Verified by MRH on 6Aug2009 + +Entry 46,6(d): No direct measurements of H-atom abstraction rxns. The recommended + +H-atom abstraction rxns are based on "the results of Tully (1988) for the rxn +of OH + C2H4 and the rate constant ratio of OH + primary Hydrogens in ethane by +Tully et al. (1986) to OH + secondary Hydrogens by Droege and Tully (1986)". The +author has also introduced a T^2 dependence in the A-factor. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cd/H/NonDeC;O_pri_rad +""", +) + +entry( + index = 352, + label = "C2H2 + O2 <=> HO2_r12 + C2H", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (2.42e+13, 'cm^3/(mol*s)', '*|/', 10), + n = 0, + Ea = (311.792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H2 + O2 --> C2H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,3. + +Verified by Karma James + +pg. 1209: Discussion on evaluated data + +Recommended data based on report by Walker + +NOTE: Authors note that a lower-lying channel of O2 addition, rearrangement, +and decomposition may exist. +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: Ct_H;O2b +""", +) + +entry( + index = 353, + label = "C2H2 + C2H5 <=> C2H6 + C2H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.72e+11, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (174.389, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H2 + C2H5 --> C2H + C2H6 C.D.W divided original rate expression by 2 (from A= 2.71E+11), to get rate expression per H atom. + +pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,17. + +Verified by Karma James + +pg. 1215: Discussion on evaluated data + +Recommended data based on reverse rate and equilibrium constant + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: Ct_H;C_rad/H2/Cs +""", +) + +entry( + index = 354, + label = "OH_p23 + C2H2 <=> H2O + C2H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (14500, 'cm^3/(mol*s)', '*|/', 10), + n = 2.68, + Ea = (213.593, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H2 + OH --> C2H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,6. + +Verified by Karma James + +pg. 1213: Discussion on evaluated data + +Recommended data is derived from BEBO method calculation + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: Ct_H;O_pri_rad +""", +) + +entry( + index = 355, + label = "C6H6 + O2 <=> HO2_r12 + C6H5", + degeneracy = 12.0, + kinetics = Arrhenius( + A = (1.2624e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (251.082, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (1200, 'K'), + Tmax = (1700, 'K'), + ), + rank = 10, + shortDesc = u"""Asaba et al. [129]. Data are estimated.""", + longDesc = +u""" +[129] Asaba, T.; Fujii, N.; Proc. Int. Symp. Shock Tubes Waves 1971, 8, 1. +Benzene + O2 --> phenyl + HO2 C.D.W divided original rate expression by 6(from A = 6.31E+13), to get rate expression per H atom. + +Converted to training reaction from rate rule: Cb_H;O2b +""", +) + +entry( + index = 356, + label = "H + C6H6 <=> H2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (6e+08, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (68.4084, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (800, 'K'), + ), + rank = 10, + shortDesc = u"""Mebel et al. [122] RRK(M) extrapolation.""", + longDesc = +u""" +[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. +Rate constant is high pressure limit. Benzene + H --> phenyl + H2 + +C.D.W divided original rate expression by 6(from A = 6.02E+08), to get rate expression per H atom. + +Converted to training reaction from rate rule: Cb_H;H_rad +""", +) + +entry( + index = 357, + label = "C2H5 + C6H6 <=> C2H6 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (6.3e+11, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (85.3118, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (650, 'K'), + Tmax = (770, 'K'), + ), + rank = 11, + shortDesc = u"""Zhang et al. [131]""", + longDesc = +u""" +[131] Zhang, H.X.; Ahonkhai, S.I. Back, H.M. Can. J. Chem. 1989, 67, 1541. +Pressure 0.30-0.50 atm Excitation: thermal, analysis: GC. Benzene + C2H5 --> phenyl + C2H6 + +C.D.W divided original rate expression by 6(from A = 6.31E+11), to get rate expression per H atom. + +Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cs +""", +) + +entry( + index = 358, + label = "OH_p23 + C6H6 <=> H2O + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.632e+08, 'cm^3/(mol*s)', '*|/', 2), + n = 1.42, + Ea = (124.516, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [95] literature review.""", + longDesc = +u""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +Benzene + OH --> phenyl + H2O C.D.W divided original rate expression by 6(from A = 1.63E+08), to get rate expression per H atom. + +pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.595-597: Discussion on evaluated data + +OH+C6H6 --> H2O+C6H5: Authors note that this rxn should be dominant at temperatures + +above 500K. No other comment on where the recommended rate expression comes from +(although MRH believes it is a best-fit to the available data, based on graph). +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cb_H;O_pri_rad +""", +) + +entry( + index = 359, + label = "CH2O + O2 <=> HO2_r12 + HCO_r3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (9.36e+07, 'cm^3/(mol*s)'), + n = 2.05, + Ea = (158.699, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2200, 'K'), + ), + rank = 6, + shortDesc = u"""Michael et al. [132] Transition state theory.""", + longDesc = +u""" +[132] Michael, J.V.; Kumaran, S.S.; Su, M.-C. J. Phys. Chem. A. 1999, 103, 5942. +CH2O + O2 --> HCO + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +Converted to training reaction from rate rule: CO_pri;O2b +""", +) + +entry( + index = 360, + label = "CH2O + O_rad <=> HO + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.16e+11, 'cm^3/(mol*s)', '*|/', 2), + n = 0.57, + Ea = (11.5478, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (250, 'K'), + Tmax = (2200, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [95] literature review.""", + longDesc = +u""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH2O + O --> HCO + OH C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 416 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O Atom Reactions. + +Verified by Karma James + +pg.449-450: Discussion on evaluated data + +O+CH2O --> OH+HCO: "The preferred values are based on the low temperature data which are + +all in good agreement, and on the higher temperature value of Bowman." +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;O_atom_triplet +""", +) + +entry( + index = 361, + label = "CH2 + CH2O <=> CH3 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.04e+09, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +Rate constant is an upper limit. CH2O + CH2 --> HCO + CH3 + +C.D.W divided original rate expression by 2 (from A= 6.03E+09), to get rate expression per H atom. + +pg 1106, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 26,12. + +Verified by Karma James + +pg. 1267: Discussion on evaluated data + +Recommended data based on triplet methylene's general lack of reactivity in H-atom abstractions + +NOTE: Rate coefficient is an upper limit +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;CH2_triplet +""", +) + +entry( + index = 362, + label = "CH3_p23 + CH2O <=> CH4b + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.78e-08, 'cm^3/(mol*s)', '*|/', 1.58), + n = 6.1, + Ea = (8.24248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [94] literature review.""", + longDesc = +u""" +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +CH2O + CH3 --> HCO + CH4 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 862 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 1. Bimolecular reactions - CH3 Radical Reactions. + +Verified by Karma James + +pg.989-990: Discussion on evaluated data + +CH3+HCHO --> CH4+HCO: The recommended value is a "best fit to the data of Choudhury et al., + +the reworked data from Anastasi, together with those at lower temperatures from +Refs. 4, 5, and 7." +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;C_methyl +""", +) + +entry( + index = 363, + label = "CH2O + C2H5 <=> C2H6 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5500, 'cm^3/(mol*s)', '*|/', 5), + n = 2.81, + Ea = (24.5182, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + C2H5 --> HCO + C2H6 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,12. + +Verified by Karma James + +pg. 1178: Discussion on evaluated data + +Recommended data is the rate of CH2O+CH3-->HCO+CH4. + +Authors note that rate coefficients for alkyl radicals w/aldehydic H-atoms are +similar (as noted by Kerr, J.A. and Trotman-Dickenson, A.F. +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;C_rad/H2/Cs +""", +) + +entry( + index = 364, + label = "CH2O + C3H7 <=> C3H8 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.08e+11, 'cm^3/(mol*s)', '*|/', 2.5), + n = 0, + Ea = (29.1206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] literature review.""", + longDesc = +u""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +CH2O + iso-C3H7 --> HCO + C3H8 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,12. + +Verified by Karma James + +pg. 936: Discussion on evaluated data + +Entry 42,12: No data available at the time. The author recommends a rate coefficient + +expression that is twice that of the rxn i-C3H7+(CH3)2CHCHO, taken from a study +by Kerr, J.A. and Trotman-Dickenson, A.F. (1959). The author states that a correction +was made to the 1959 report, taking the recommended rate of i-C3H7 recombination +(reported by Tsang) into consideration. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;C_rad/H/NonDeC +""", +) + +entry( + index = 365, + label = "CH2O + C4H9-4 <=> iC4H10b + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.26e+09, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (14.895, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] literature review.""", + longDesc = +u""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +CH2O + tert-C4H9 --> HCO + iso-C4H10 C.D.W divided original rate expression by 2 (from A= 3.25E+09), to get rate expression per H atom. + +pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 44,12. + +Verified by Karma James + +pg.35: Discussion on evaluated data + +Entry 44,12: No data available at the time. The author recommends 2x the rate coefficient + +of the rxn tC4H9+tC4H9-CHO=iC4H10+tC4H9-CO (2 vs. 1 aldehydic H-atoms); this value +was reported by Birrell and Trotman-Dickenson. The author also notes that he has +taken into account tC4H9 combination (perhaps meaning he used a geometric mean rule +to derive the final form of the expression?) +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;C_rad/Cs3 +""", +) + +entry( + index = 366, + label = "C2H3 + CH2O <=> C2H4 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5420, 'cm^3/(mol*s)', '*|/', 5), + n = 2.81, + Ea = (24.5182, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + C2H3 --> HCO + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,12. + +Verified by Karma James + +pg. 1197: Discussion on evaluated data + +Recommended data is the rate of CH2O+CH3-->HCO+CH4. + +Authors note that rate coefficients for alkyl radicals w/aldehydic H-atoms are +similar (as noted by Kerr, J.A. and Trotman-Dickenson, A.F. +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;Cd_pri_rad +""", +) + +entry( + index = 367, + label = "CH2O + C2H3O <=> C2H4O + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.81e+11, 'cm^3/(mol*s)', '*|/', 10), + n = 0, + Ea = (54.0573, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + CH3CO --> HCO + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,12. + +Verified by Karma James + +pg. 1231: Discussion on evaluated data + +Recommended data based on "analogous systems" + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;CO_rad/NonDe +""", +) + +entry( + index = 368, + label = "OH_p23 + CH2O <=> H2O + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.44e+09, 'cm^3/(mol*s)', '*|/', 5), + n = 1.18, + Ea = (-1.8828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [95] literature review.""", + longDesc = +u""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH2O + OH --> HCO + H2O C.D.W divided original rate expression by 2 (from A= 3.43E+09), to get rate expression per H atom. + +pg 419 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. + +Verified by Karma James + +pg.575-576: Discussion on evaluated data + +OH+CH2O --> H2O+HCO: The recommended rate coefficient is the value reported by Tsang + +and Hampson. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;O_pri_rad +""", +) + +entry( + index = 369, + label = "CH2O + CH3O-2 <=> CH4O-2 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.02e+11, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (12.4683, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH2O + CH3O --> HCO + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 1104, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,12. + +Verified by Karma James + +pg. 1245: Discussion on evaluated data + +Recommended data based on review by Gray, based on experiments performed by Hoare and Wellington. + +Authors note that experimental conditions were such that rxn of interest was +in competition with the disproportionation of two CH3O radicals (CH3O+CH3O-->CH3OH+CH2O) +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: CO_pri;O_rad/NonDeC +""", +) + +entry( + index = 370, + label = "HO2_r3 + CH2O <=> H2O2 + HCO_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (41200, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (42.7186, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (641, 'K'), + Tmax = (1600, 'K'), + ), + rank = 10, + shortDesc = u"""Eiteneer et al. [133] literature review.""", + longDesc = +u""" +[133] Eiteneer, B.; Yu, C.-L.; Goldenberg, M.; Frenklach, M. J. Phys. Chem. A. 1998, 102, 5196. +CH2O + HO2 --> HCO + H2O2 C.D.W divided original rate expression by 2 (from A= 4.11E+04), to get rate expression per H atom. + +Converted to training reaction from rate rule: CO_pri;O_rad/NonDeO +""", +) + +entry( + index = 371, + label = "C2H4O + O2 <=> HO2_r12 + C2H3O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.02e+13, 'cm^3/(mol*s)', '*|/', 10), + n = 0, + Ea = (163.804, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (1100, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [95] literature review.""", + longDesc = +u""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH3CHO + O2 --> CH3CO + HO2 + +pg 417 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - O2 Reactions. + +Verified by Karma James + +pg.485: Discussion on evaluated data + +O2+CH3CHO --> HO2+CH3CO: "For this evaluation we prefer the approach of Walker and + +the recommended value is based on the best current deltaH298 value (=163.8 kJ/mol +using deltaHf(CH3CO)=11.0 kJ/mol and deltaHf(HO2)=14.6 kJ/mol) and A=5.0x10^-11 +cm3/molecule/s." +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: CO/H/NonDe;O2b +""", +) + +entry( + index = 372, + label = "C2H4O + O_rad <=> HO + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (7.48936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 10, + shortDesc = u"""Warnatz [134] literature review""", + longDesc = +u""" +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3CHO + O --> CH3CO + OH + +Converted to training reaction from rate rule: CO/H/NonDe;O_atom_triplet +""", +) + +entry( + index = 373, + label = "H + C2H4O <=> H2 + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (17.6146, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 10, + shortDesc = u"""Warnatz [134] literature review""", + longDesc = +u""" +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3CHO + H --> CH3CO + H2 + +Converted to training reaction from rate rule: CO/H/NonDe;H_rad +""", +) + +entry( + index = 374, + label = "CH3_p23 + C2H4O <=> CH4b + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.99e-06, 'cm^3/(mol*s)', '*|/', 2), + n = 5.64, + Ea = (10.2926, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1250, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [95] literature review.""", + longDesc = +u""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH3CHO + CH3 --> CH3CO + CH4 + +pg 423 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - CH3 Radical Reactions. + +Verified by Karma James + +pg.671: Discussion on evaluated data + +CH3+CH3CHO --> CH4+CH3CO: "There are no direct studies of the kinetics of this reaction + +and all of the k values are relative to methyl recombination ... The preferred values +are based on a line constructed through the mean of the low temperature data and the +data of Liu and Laidler and Colket et al." +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: CO/H/NonDe;C_methyl +""", +) + +entry( + index = 375, + label = "C3H5 + C2H4O <=> C3H6 + C2H3O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.6e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (30.1666, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (790, 'K'), + Tmax = (810, 'K'), + ), + rank = 11, + shortDesc = u"""Loser et al. [135] bond strength-bond length method.""", + longDesc = +u""" +[135] Loser, U.; Scherzer, K.; Weber, K. Z. Phys. Chem. (Leipzig) 1989, 270, 237. +CH3CHO + CH2CH=CH2 --> CH3CO + CH3CH=CH2 + +Converted to training reaction from rate rule: CO/H/NonDe;C_rad/H2/Cd +""", +) + +entry( + index = 376, + label = "C2H3 + C2H4O <=> C2H4 + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.13e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (15.3971, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (480, 'K'), + Tmax = (520, 'K'), + ), + rank = 11, + shortDesc = u"""Scherzer et al. [136] bond energy-bond order method.""", + longDesc = +u""" +[136] Scherzer, K.; Loser, U.; Stiller, W. Z. Phys. Chem. 1987, 27, 300. +CH3CHO + C2H3 --> CH3CO + C2H4 + +Converted to training reaction from rate rule: CO/H/NonDe;Cd_pri_rad +""", +) + +entry( + index = 377, + label = "OH_p23 + C2H4O <=> H2O + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2e+06, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (-5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (295, 'K'), + Tmax = (600, 'K'), + ), + rank = 6, + shortDesc = u"""Taylor et al. [127] Transition state theory.""", + longDesc = +u""" +[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. +CH3CHO + OH --> CH3CO + H2O Pressure 0.13-0.97 atm. Rate constant is high pressure limit. + +pg 501, Table 1, k2 = 2.00x10^6 T^1.8 exp(1300/RT) + +Previous modified Arrhenius parameters had E=1.3 kcal/mol; it should be E=-1.3 kcal/mol + +Certified by MRH on 6Aug2009 + +Converted to training reaction from rate rule: CO/H/NonDe;O_pri_rad +""", +) + +entry( + index = 378, + label = "HO2_r3 + C2H4O <=> H2O2 + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.01e+12, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (49.8733, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (900, 'K'), + Tmax = (1200, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [95] literature review.""", + longDesc = +u""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +CH3CHO + HO2 --> CH3CO + H2O2 + +pg 421 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - HO2 Radical Reactions. + +Verified by Karma James + +pg.614-615: Discussion on evaluated data + +HO2+CH3CHO --> CH3CO+H2O2: "The preferred expression is based on a value of 1.7x10^-14 + +cm3/molecule/s at 1050K from a study performed by Colket et al. and an assumed A +factor of 5.0x10^-12 cm3/molecule/s." +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: CO/H/NonDe;O_rad/NonDeO +""", +) + +entry( + index = 379, + label = "H2O + O2 <=> HO2_r12 + OH_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (9.3e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (310.118, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1000, 'K'), + ), + rank = 11, + shortDesc = u"""Mayer et al. [137] Bond energy-bond order.""", + longDesc = +u""" +[137] Mayer, S.W.; Schieler, L. J. Phys. Chem. 1968, 72, 2628. +http://dx.doi.org/10.1021/j100853a066 + +H2O + O2 --> OH + HO2. +C.D.W divided original rate expression by 2, to get rate expression per H atom. + +Converted to training reaction from rate rule: O_pri;O2b +""", +) + +entry( + index = 380, + label = "H2O + O_rad <=> HO + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.26e+09, 'cm^3/(mol*s)'), + n = 1.2, + Ea = (74.6007, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + Tmax = (1000, 'K'), + ), + rank = 6, + shortDesc = u"""Karach et al. [138] Transition state theory.""", + longDesc = +u""" +[138] Karach, S.P.; Oscherov, V.I. J. Phys. Chem. 1999, 110, 11918. +H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 2.95E+39), to get rate expression per H atom. + +Converted to training reaction from rate rule: O_pri;O_atom_triplet +""", +) + +entry( + index = 381, + label = "H + H2O <=> H2 + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.52e+08, 'cm^3/(mol*s)', '*|/', 1.6), + n = 1.6, + Ea = (80.8349, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [95] literature review.""", + longDesc = +u""" +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +H2O + H --> OH + H2. C.D.W divided original rate expression by 2, to get rate expression per H atom. + +pg 418 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - H Atom Reactions. + +NOTE: E0 Rference = 18.4, E0 RMG database = 19.32 + +Verified by Karma James + +pg.504: Discussion on evaluated data + +H+H2O --> OH+H2: "The recommended rate coefficient is based on the spare high temperature + +measurements and rate data of the reverse rxn combined with the equilibrium constant." +MRH agrees with Karma. However, the discrepancy is small and NIST's online database Webbook + +has an E = 19.32 kcal/mol. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: O_pri;H_rad +""", +) + +entry( + index = 382, + label = "H2O + CH3_p23 <=> CH4b + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.4, 'cm^3/(mol*s)'), + n = 3.31, + Ea = (52.551, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Ma et al. [140] Transition state theory.""", + longDesc = +u""" +[140] Ma, S.; Liu, R.; Sci. China Ser. S: 1996, 39, 37. +H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 6.39), to get rate expression per H atom. + +Converted to training reaction from rate rule: O_pri;C_methyl +""", +) + +entry( + index = 383, + label = "H2O + C2H5 <=> C2H6 + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.4e+06, 'cm^3/(mol*s)', '*|/', 2), + n = 1.44, + Ea = (84.8097, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2O + C2H5 --> OH + C2H6. C.D.W divided original rate expression by 2 (from A= 3.39E+06), to get rate expression per H atom. + +pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,9. + +Verified by Karma James + +pg. 1177: Discussion on evaluated data + +Recommended data based on reverse rate and equilibrium constant + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: O_pri;C_rad/H2/Cs +""", +) + +entry( + index = 384, + label = "H2O + C2H3 <=> C2H4 + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (484, 'cm^3/(mol*s)', '*|/', 5), + n = 2.9, + Ea = (62.1742, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2O + C2H3 --> OH + C2H4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. + +pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,9. + +Verified by Karma James + +pg. 1196: Discussion on evaluated data + +Recommended data based on expression for CH3+H2O=CH4+OH + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: O_pri;Cd_pri_rad +""", +) + +entry( + index = 385, + label = "H2O + HCO_r3 <=> CH2O + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.36e+08, 'cm^3/(mol*s)', '*|/', 5), + n = 1.35, + Ea = (120.792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H2O + HCO --> OH + CH2O. C.D.W divided original rate expression by 2 (from A= 2.35E+08), to get rate expression per H atom. + +pg 1094, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 15,9. + +Verified by Karma James + +pg. 1150: Discussion on evaluated data + +Recommended data based on reverse rate and equilibrium constant + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: O_pri;CO_pri_rad +""", +) + +entry( + index = 386, + label = "H2O + CH3O-2 <=> CH4O-2 + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.348, 'cm^3/(mol*s)'), + n = 3.8, + Ea = (48.0742, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + longDesc = +u""" +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +H2O + CH3O --> OH + CH3OH C.D.W divided original rate expression by 2 (from A= 9.03E+08), to get rate expression per H atom.; This is Rxn. -R5 from mpaper + +Verified by Greg Magoon: note that this reaction is endothermic; the reverse (R5), appears as #267, below + +Converted to training reaction from rate rule: O_pri;O_rad/NonDeC +""", +) + +entry( + index = 387, + label = "CH4O-2 + O_rad <=> HO + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)', '*|/', 2.51), + n = 0, + Ea = (21.3227, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1000, 'K'), + ), + rank = 10, + shortDesc = u"""Warnatz [134] literature review""", + longDesc = +u""" +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. +CH3OH + O --> CH3O + OH + +Converted to training reaction from rate rule: O/H/NonDeC;O_atom_triplet +""", +) + +entry( + index = 388, + label = "CH2 + CH4O-2 <=> CH3 + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14.4, 'cm^3/(mol*s)', '*|/', 3), + n = 3.1, + Ea = (29.037, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] literature review.""", + longDesc = +u""" +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + CH2 --> CH3O + CH3 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +//Index of Reactions and Summary of Recommended Rate Expressions. No. 38,25. + +Verified by Karma James + +Data for Rate Expression 38,26 (pg. 493) + +Stated uncertainty factor is 3 + +Verified by MRH on 11Aug2009 + +Entry 38,26 (b): No data available at the time. Author suggests the rate coefficient + +expression for CH3+CH3OH=CH4+CH3O +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O/H/NonDeC;CH2_triplet +""", +) + +entry( + index = 389, + label = "CH4O-2 + CH3_p23 <=> CH4b + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00037, 'cm^3/(mol*s)'), + n = 4.7, + Ea = (24.1835, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + longDesc = +u""" +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +The calculated rate constants are in good agreement with experiment. CH3OH + CH3 --> CH3O + CH4 (Rxn. R3 from paper) + +Verified by Greg Magoon: I changed upper temperature to 2000 K (was 2500) in line with other reactions from same paper; note that according to the paper, this reaction is very slightly endothermic; the exothermic reverse (-R3) is included above as #177 + +Converted to training reaction from rate rule: O/H/NonDeC;C_methyl +""", +) + +entry( + index = 390, + label = "CH4O-2 + C2H5 <=> C2H6 + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14.4, 'cm^3/(mol*s)', '*|/', 3), + n = 3.1, + Ea = (37.405, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] literature review.""", + longDesc = +u""" +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + C2H5 --> CH3O + C2H6 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 38,17. + +Verified by Karma James + +pg. 489: Discussion on evaluated data + +Entry 38,17 (b): No data available at the time. Author notes ethyl radicals are known + +to be considerably less reactive than methyl. Author recommends the rate coefficient +expression of CH3+CH3OH=CH4+CH3O, with a slight adjustment (based on the observed +trends in methyl vs. ethyl radical reactivity with hydrocarbons). +MRH 30-Aug-2009 + +//263: [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. + +Converted to training reaction from rate rule: O/H/NonDeC;C_rad/H2/Cs +""", +) + +entry( + index = 391, + label = "CH4O-2 + C3H7 <=> C3H8 + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14.5, 'cm^3/(mol*s)', '*|/', 5), + n = 3.1, + Ea = (43.2207, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] literature review.""", + longDesc = +u""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +CH3OH + iso-C3H7 --> CH3O + C3H8 + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +Ref[90] was incorrect; rate matches that reported in Ref[91]. + +pg. 944: Discussion on evaluated data + +Entry 42,38 (b) + +No experimental data, at the time + +Recommended rate is based on C2H5+CH3OH=C2H6+CH3O + +Verified by MRH on 10Aug2009 + +MRH 30-Aug-2009 + +//264: [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. + +Converted to training reaction from rate rule: O/H/NonDeC;C_rad/H/NonDeC +""", +) + +entry( + index = 392, + label = "CH4O-2 + C4H9-4 <=> iC4H10b + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1510, 'cm^3/(mol*s)', '*|/', 10), + n = 1.8, + Ea = (39.1622, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] literature review.""", + longDesc = +u""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. +CH3OH + tert-C4H9 --> CH3O + iso-C4H10 + +//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. + +Ref[90] was incorrect; rate matches that reported in Ref[92]. + +pg.44: Discussion on evaluated data + +Entry 44,38(b) + +Reference reports reaction as: t-C4H9+CH3OH=t-C4H10+CH3O + +This is a typo: no t-C4H10 molecule exists (should be i-C4H10) +No experimental data, at the time + +Recommended rate is based on reverse rxn and equilibrium constant + +Verified by MRH on 10Aug2009 + +Converted to training reaction from rate rule: O/H/NonDeC;C_rad/Cs3 +""", +) + +entry( + index = 393, + label = "C2H3 + CH4O-2 <=> C2H4 + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14.4, 'cm^3/(mol*s)', '*|/', 10), + n = 3.1, + Ea = (29.037, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] literature review.""", + longDesc = +u""" +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + C2H3 --> CH3O + C2H4 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 38,19. + +Verified by Karma James + +pg. 489: Discussion on evaluated data + +Entry 38,19 (b): No data available at the time. Author recommends the rate coefficient + +expression for CH3+CH3OH=CH4+CH3O. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O/H/NonDeC;Cd_pri_rad +""", +) + +entry( + index = 394, + label = "C2H + CH4O-2 <=> C2H2 + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+12, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [90] literature review.""", + longDesc = +u""" +[90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. +CH3OH + C2H --> CH3O + C2H2 + +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 38,21. + +Verified by Karma James + +pg. 490: Discussion on evaluated data + +Entry 38,21 (b): No data available at the time. Author recommends a rate coefficient + +expression based on measurements of C2H+CH4 and C2H+C2H6 rxns +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: O/H/NonDeC;Ct_rad +""", +) + +entry( + index = 395, + label = "OH_p23 + CH4O-2 <=> H2O + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17.3, 'cm^3/(mol*s)'), + n = 3.4, + Ea = (-4.76976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + longDesc = +u""" +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. +The calculated rate constants are in good agreement with experiment. CH3OH + OH --> CH3O + H2O (Rxn. R5 from paper) + +Verified by Greg Magoon (cf. reverse, #258, above) + +Converted to training reaction from rate rule: O/H/NonDeC;O_pri_rad +""", +) + +entry( + index = 396, + label = "H2O2 + C4H9O <=> C4H10O + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.76, 'cm^3/(mol*s)'), + n = 3.16, + Ea = (3.138, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+*CH2CH2CH2CH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 18.8 19.62 17.57 +Enthalpy: 14.25 14.66 13.70 + +Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs\H2\Cs|Cs#O +""", +) + +entry( + index = 397, + label = "H2O2 + C4H9O-2 <=> C4H10O-2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.35, 'cm^3/(mol*s)'), + n = 3.42, + Ea = (5.98312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+CH3*CHCH2CH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 14.64 15.47 14.72 +Enthalpy: 11.05 12.41 10.11 + +Converted to training reaction from rate rule: H2O2;C_rad/H/Cs\H2\Cs|O/Cs +""", +) + +entry( + index = 398, + label = "H2O2 + C4H9O-3 <=> C4H10O-3 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.629, 'cm^3/(mol*s)'), + n = 3.52, + Ea = (6.73624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+CH3CH2*CHCH2OH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 15.43 16.37 16.33 +Enthalpy: 13.53 14.02 11.48 + +Converted to training reaction from rate rule: H2O2;C_rad/H/Cs\H2\Cs/Cs\H2\O +""", +) + +entry( + index = 399, + label = "H2O2 + C4H9O-4 <=> C4H10O-4 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.97, 'cm^3/(mol*s)'), + n = 3.39, + Ea = (7.3132, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +For nButanol+HO2=H2O2+CH3CH2CH2*CHOH: +Moc et al. (AIP Conference Proceedings (2009) 1148 161-164 "The Unimolecular Decomposition +and H Abstraction Reactions by HO and HO2 from n-Butanol") report reaction barriers and +enthalpies(0 K); our CBS-QB3 calculations are shown in comparison (all units are kcal/mol). + G3 CCSD(T)/cc-pVTZ CBS-QB3 +Barrier: 12.62 13.23 11.74 +Enthalpy: 8.35 8.63 7.17 + +Converted to training reaction from rate rule: H2O2;C_rad/H/Cs\H2\Cs|H2|Cs/O +""", +) + +entry( + index = 400, + label = "H2O2 + C4H9O-5 <=> C4H10O-5 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (11.5, 'cm^3/(mol*s)'), + n = 2.94, + Ea = (1.92464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs\H2\Cs|Cs|O +""", +) + +entry( + index = 401, + label = "H2O2 + C4H9O-6 <=> C4H10O-6 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.75, 'cm^3/(mol*s)'), + n = 2.91, + Ea = (-1.71544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +Converted to training reaction from rate rule: H2O2;C_rad/H/Cs\H\Cs\O/Cs +""", +) + +entry( + index = 402, + label = "H2O2 + C4H9O-7 <=> C4H10O-7 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (34.6, 'cm^3/(mol*s)'), + n = 3.05, + Ea = (4.26768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +Converted to training reaction from rate rule: H2O2;C_rad/O/Cs/Cs\Cs +""", +) + +entry( + index = 403, + label = "H2O2 + C4H9O-12 <=> C4H10O-12 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.611, 'cm^3/(mol*s)'), + n = 3.53, + Ea = (6.35968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs\H\Cs\Cs|O +""", +) + +entry( + index = 404, + label = "H2O2 + C4H9O-9 <=> C4H10O-9 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.42, 'cm^3/(mol*s)'), + n = 3.53, + Ea = (6.52704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/o HR corrections +H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 + +CBS-QB3 method was used to calculate electronic energy of reactants, products, and TS; frequencies were +calculated using B3LYP/CBSB7 method. Arrhenius expression was computed using CanTherm: an asymmetric Eckart +tunneling correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomery et al. +J.Chem.Phys. 110 (1999) 2822-2827). The external symmetry number for H2O2 was 2; the external symmetry number +for the remaining species and TS were set to 1. The rate coefficient was computed at 600-2000K (in 200 K increments). +The computed pre-exponential factor was divided by 2 and this is the reported value. + +Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs\Cs2\O +""", +) + +entry( + index = 405, + label = "HO2_r3 + HO2_r12 <=> H2O2 + O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.75e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (-13.7026, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""[8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2""", + longDesc = +u""" +Converted to training reaction from rate rule: Orad_O_H;O_rad/NonDeO +""", +) + +entry( + index = 406, + label = "CH2O + C4H7 <=> C4H8 + HCO_r3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1226, 'cm^3/(mol*s)'), + n = 3.95, + Ea = (51.1285, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/o HR corrections +CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 + +Geometries and energies of reactants, products, and TS were computed using the CBS-QB3 methodology; frequencies +were calculated at B3LYP/CBSB7. Arrhenius expression was computed using CanTherm; an asymmetric Eckart tunneling +correction was employed and the frequencies were scaled by 0.99 (as suggested by Montgomergy et al.; J. Chem. Phys. +110 (1999) 2822-2827). The Arrhenius fit was based on k(T) at T=600, 800, 1000, 1200, 1400, 1600, 1800, and 2000K. +The external symmetry number for CH2O and iso-butene was 2; the external symmetry for all others was 1. The +electronic spin multiplicity was 1 for CH2O and iso-butene; the electronic spin multiplicity for all others was 2. +The computed pre-exponential factor was divided by 2 (symmetry of CH2O), from 6.13e-02 to 3.065e-02. + +There are no rate coefficients for this reaction in the literature (based on MRH's limited search). + Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of + CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1. + This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K. + + The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. + This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. + +Converted to training reaction from rate rule: CO_pri;C_rad/H2/Cd\Cs_Cd\H2 +""", +) + +entry( + index = 407, + label = "C4H9O-10 + C3H8 <=> C4H10O-10 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.822e-06, 'cm^3/(mol*s)'), + n = 5.11, + Ea = (29.8373, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H2/Cs\H3/Cs\H3;C_rad/Cs2/Cs\O +""", +) + +entry( + index = 408, + label = "C4H10O-11 + C3H7 <=> C3H8 + C4H9O-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.12e-06, 'cm^3/(mol*s)'), + n = 5.06, + Ea = (20.4598, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;C_rad/H/Cs\H3/Cs\H3 +""", +) + +entry( + index = 409, + label = "C4H9O-12 + C4H8 <=> C4H10O-12 + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (5.034e-05, 'cm^3/(mol*s)'), + n = 4.89, + Ea = (18.0749, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O +""", +) + +entry( + index = 410, + label = "C4H9O-10 + C4H8 <=> C4H10O-10 + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (8.64e-05, 'cm^3/(mol*s)'), + n = 4.52, + Ea = (6.10864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;C_rad/Cs2/Cs\O +""", +) + +entry( + index = 411, + label = "C4H9O-11 + C4H8 <=> C4H10O-11 + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (2.946e-05, 'cm^3/(mol*s)'), + n = 5.07, + Ea = (15.3134, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;C_rad/H/Cs\H\Cs2/O +""", +) + +entry( + index = 412, + label = "C4H8 + C4H9O-13 <=> C4H10O-13 + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (3.498, 'cm^3/(mol*s)'), + n = 3.74, + Ea = (6.0668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 +""", +) + +entry( + index = 413, + label = "C4H9O-12 + C3H6 <=> C4H10O-12 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0001008, 'cm^3/(mol*s)'), + n = 4.75, + Ea = (17.2799, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1991]_ recommends k(T) = 2.23e+00 * (T/K)^3.5 * exp(-6.64 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C3H6 + iso-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is +in good agreement with this expression (within 10% over most of the valid temperature range). + +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;C_rad/H2/Cs\H\Cs\Cs|O +""", +) + +entry( + index = 414, + label = "C4H9O-10 + C3H6 <=> C4H10O-10 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4.92e-06, 'cm^3/(mol*s)'), + n = 4.98, + Ea = (13.3051, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1991]_ recommends k(T) = 3.01e-05 * (T/K)^4.9 * exp(-7.95 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C3H6 + tert-C4H9 = iso-C4H10 + C3H5. The new rate coefficient expression is faster +by as much as 10x over of the valid temperature range. + +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;C_rad/Cs2/Cs\O +""", +) + +entry( + index = 415, + label = "C4H9O-11 + C3H6 <=> C4H10O-11 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (9.33e-06, 'cm^3/(mol*s)'), + n = 4.97, + Ea = (15.2298, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;C_rad/H/Cs\H\Cs2/O +""", +) + +entry( + index = 416, + label = "C3H6 + C4H9O-13 <=> C4H10O-13 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.357, 'cm^3/(mol*s)'), + n = 3.9, + Ea = (7.57304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5/c1-3-2/h3H,1-2H2 (external symmetry number = 2, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;O_rad/Cs\H2\Cs|H|Cs2 +""", +) + +entry( + index = 417, + label = "C4H9O-12 + C2H6 <=> C4H10O-12 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.926e-05, 'cm^3/(mol*s)'), + n = 5.28, + Ea = (32.5515, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 2.894e-01 * (T/K)^3.7 * exp(-9.78 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction C2H6 + iso-C4H9 = iso-C4H10 + C2H5. The new rate coefficient expression is faster +by 10-100x over of the valid temperature range. + +Converted to training reaction from rate rule: C/H3/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O +""", +) + +entry( + index = 418, + label = "C4H10O-10 + C2H5 <=> C2H6 + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.41e-05, 'cm^3/(mol*s)'), + n = 4.83, + Ea = (18.2841, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 5.41e-01 * (T/K)^3.46 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + C2H5 = C2H6 + tert-C4H9. The new rate coefficient expression is +in good agreement with this expression (within a factor of 1.6 over the valid temperature range). + +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;C_rad/H2/Cs\H3 +""", +) + +entry( + index = 419, + label = "C4H10O-11 + C2H5 <=> C2H6 + C4H9O-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.5e-06, 'cm^3/(mol*s)'), + n = 5.01, + Ea = (20.9618, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;C_rad/H2/Cs\H3 +""", +) + +entry( + index = 420, + label = "C4H9O-13 + C2H6 <=> C4H10O-13 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.03042, 'cm^3/(mol*s)'), + n = 4.52, + Ea = (18.4854, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C2H5/c1-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cs\H3;O_rad/Cs\H2\Cs|H|Cs2 +""", +) + +entry( + index = 421, + label = "C2H3 + C4H10O-10 <=> C2H4 + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.49, 'cm^3/(mol*s)'), + n = 3.33, + Ea = (2.63592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C2H3/c1-2/h1H,2H2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C2H4/c1-2/h1-2H2 (external symmetry number = 4, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 9.04e-01 * (T/K)^3.46 * exp(-2.60 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + C2H3 = C2H4 + tert-C4H9. The new rate coefficient is faster by 4-10x +over the valid temperature range. + +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;Cd_Cd\H2_pri_rad +""", +) + +entry( + index = 422, + label = "C3H8O + C3H5-2 <=> C3H6-2 + C3H7O", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (9.33e-05, 'cm^3/(mol*s)'), + n = 4.87, + Ea = (14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cs\H2\Cs|O;Cd_Cd\H2_rad/Cs +""", +) + +entry( + index = 423, + label = "C4H10O-11 + C3H5-2 <=> C3H6-2 + C4H9O-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0256, 'cm^3/(mol*s)'), + n = 4.09, + Ea = (5.48104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5/c1-3-2/h1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;Cd_Cd\H2_rad/Cs +""", +) + +entry( + index = 424, + label = "C4H9O-12 + C3H6O <=> C4H10O-12 + C3H5O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000312, 'cm^3/(mol*s)'), + n = 4.31, + Ea = (14.1838, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C4H9O/c1-4(2)3-5/h4-5H,1,3H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H2/CO\H/Cs\H3;C_rad/H2/Cs\H\Cs\Cs|O +""", +) + +entry( + index = 425, + label = "C4H10O-10 + C3H5O <=> C3H6O + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000485, 'cm^3/(mol*s)'), + n = 4.37, + Ea = (40.4174, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;C_rad/H/CO\H/Cs\H3 +""", +) + +entry( + index = 426, + label = "C4H10O-11 + C3H5O <=> C3H6O + C4H9O-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00368, 'cm^3/(mol*s)'), + n = 4.02, + Ea = (33.1373, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h3-5H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;C_rad/H/CO\H/Cs\H3 +""", +) + +entry( + index = 427, + label = "H + C4H8O <=> H2 + C4H7O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.08e+07, 'cm^3/(mol*s)'), + n = 1.84, + Ea = (12.6775, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/H (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7O/c1-4(2)3-5/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/H2/h1H (external symmetry number = 2, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H/Cs2CO;H_rad +""", +) + +entry( + index = 428, + label = "C4H8 + C3H5O-2 <=> C3H6O-2 + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (4.512e-07, 'cm^3/(mol*s)'), + n = 5.77, + Ea = (72.2118, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) + + +InChI=1/C3H5O/c1-2-3-4/h2-3H,1H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-4(2)3/h1-2H2,3H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H6O/c1-2-3-4/h2-4H,1H3/ (external symmetry number = 1, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;O_rad/Cd\H_Cd\H\Cs +""", +) + +entry( + index = 429, + label = "HO2_r3 + C3H6 <=> H2O2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00173499, 'cm^3/(mol*s)'), + n = 4.65, + Ea = (40.9195, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM due to lack of better value ref rate rule 525""", + longDesc = +u""" +This rate rules matches C=C-CH3 + HO-O* <=> C=C-CH2* + H2O2 + +Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 525) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +Converted to training reaction from rate rule: C/H3/Cd;O_rad/NonDeO +""", +) + +entry( + index = 430, + label = "HO2_r3 + C4H8-2 <=> H2O2 + C4H7-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.00346998, 'cm^3/(mol*s)'), + n = 4.65, + Ea = (40.9195, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 6 to get per-H value. + +InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;O_rad/NonDeO +""", +) + +entry( + index = 431, + label = "H2O2 + C3H5-2 <=> C3H6-2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.875, 'cm^3/(mol*s)'), + n = 3.59, + Ea = (-16.8615, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM due to lack of better value ref rate rule 527""", + longDesc = +u""" +This rate rules matches C=C*-C + H2O2 <=> C=C-C + HO-O* + +Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 527) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +Converted to training reaction from rate rule: H2O2;Cd_rad/NonDeC +""", +) + +entry( + index = 432, + label = "H2O2 + C4H7-3 <=> C4H8-3 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.875, 'cm^3/(mol*s)'), + n = 3.59, + Ea = (-16.8615, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H7/c1-3-4-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + +Converted to training reaction from rate rule: H2O2;Cd_Cd\H\Cs_rad/Cs +""", +) + +entry( + index = 433, + label = "HO2_r3 + C4H8-4 <=> H2O2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000508, 'cm^3/(mol*s)'), + n = 4.59, + Ea = (29.9574, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM due to lack of better value ref rate rule 529""", + longDesc = +u""" +This rate rules matches Cs-CH2-C=C + HO-O* <=> Cs-CH*-C=C + H2O2 + +Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 529) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +NY added CS to the definition of 'C/H2/OneDeC'. This rule could be over-generalizing now. Be sure to double check +this when doing training reaction conversions. + +Converted to training reaction from rate rule: C/H2/OneDeC;O_rad/NonDeO +""", +) + +entry( + index = 434, + label = "HO2_r3 + C4H8-4 <=> H2O2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000508, 'cm^3/(mol*s)'), + n = 4.59, + Ea = (29.9574, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to get per-H value. +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + +Converted to training reaction from rate rule: C/H2/Cd\H_Cd\H2/Cs\H3;O_rad/NonDeO +""", +) + +entry( + index = 435, + label = "H2O2 + C2H3 <=> C2H4 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2, 'cm^3/(mol*s)'), + n = 3.52, + Ea = (-31.2963, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM due to lack of better value ref rate rule 531""", + longDesc = +u""" +This rate rules matches C-HC=CH* + H2O2 <=> C-HC=CH2 + HO=O* + +Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 531) +The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +Converted to training reaction from rate rule: H2O2;Cd_pri_rad +""", +) + +entry( + index = 436, + label = "H2O2 + C4H7-5 <=> C4H8-5 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2, 'cm^3/(mol*s)'), + n = 3.52, + Ea = (-31.2963, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 +The rate rule is valid in a range of temperature from 300 -2000 K. +The Wigner tunneling currection that was used to account for tunneling. + +InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3 (external symmetry number = 1, spin multiplicity = 2) + + +H2O2 (external symmetry number = 2, spin multiplicity = 1) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) + + +HO2 (external symmetry number = 1, spin multiplicity = 2) + +Converted to training reaction from rate rule: H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad +""", +) + +entry( + index = 437, + label = "CH4b + C2 <=> C2H-2 + CH3_p23", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (6e+13, 'cm^3/(mol*s)', '+|-', 1.6e+12), + n = 0, + Ea = (4.3932, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (294, 'K'), + Tmax = (376, 'K'), + ), + rank = 10, + shortDesc = u"""Matsugi et al 10.1021/jp1012494""", + longDesc = +u""" +For CH4 + C2 = CH3 + C2H + +J. Phys. Chem. A 2010, 114, 4580-4585 +http://dx.doi.org/10.1021/jp1012494 + +Rate Constants and Kinetic Isotope Effects on the Reaction of C2($X^1\Sigma_g^+$) with CH4 and CD4. +Akira Matsugi, Kohsuke Suma, and Akira Miyoshi + +It was measured at pretty low temperatures (294-376), but also calculated ab initio. The calculated +rates are plotted but the expression is not reported. + + k = (10.0 +- 2.1)E-11 exp[-(4.4+-0.5 kJ mol)/RT] cm3 molecule-1 s-1 +which gives + A = 6e13+-1.3e13 cm3/mole/s + n = 0 + Ea = 1.05+-0.12 kcal/mol +The degeneracy of this reaction is 8 though, so per-site A is: + A = 7.5e12+-1.6e12 + +(See also doi:10.1063/1.3480395 for reactions of C2, but that may be the wrong electronic state.) + +Converted to training reaction from rate rule: C_methane;C2b +""", +) + +entry( + index = 438, + label = "H2O2 + C3H5O-2 <=> C3H6O-2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0699, 'cm^3/(mol*s)', '*|/', 3), + n = 3.75, + Ea = (117.985, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", + longDesc = +u""" +Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO* +Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 6.99e-2 (T/1K)^3.75 exp(-10.89 kcal mol-1 / RT) cm3 mol-1 s-1. +The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be ~10^3 times faster +than calculations of MHS. + +Converted to training reaction from rate rule: H2O2;O_rad/Cd\H_Cd\H\Cs +""", +) + +entry( + index = 439, + label = "H2O2 + C2H3O-3 <=> C2H4O-2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0699, 'cm^3/(mol*s)', '*|/', 3), + n = 3.75, + Ea = (117.985, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 534.""", + longDesc = +u""" +Rxn family nodes: H2O2 + O_rad/OneDeC + +The rate coefficient for this node was taken from node 534 (H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3) +by analogy: HOOH + *O-C=R. Discussed with MRH. + +Converted to training reaction from rate rule: H2O2;O_rad/OneDe +""", +) + +entry( + index = 440, + label = "H2O2 + CH3O2 <=> CH4O2 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.184, 'cm^3/(mol*s)', '*|/', 3), + n = 3.96, + Ea = (27.7399, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", + longDesc = +u""" +Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* +Rxn family nodes: H2O2 + OOCH3 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 1.84e-1 (T/1K)^3.96 exp(-6.63 kcal mol-1 / RT) cm3 mol-1 s-1. +The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be 1-3 orders of magnitude faster +than calculations of MHS. + +Converted to training reaction from rate rule: H2O2;OOC +""", +) + +entry( + index = 441, + label = "C4H8-4 + CH3O2 <=> CH4O2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01482, 'cm^3/(mol*s)', '*|/', 3), + n = 4.313, + Ea = (33.5389, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations, w/1dHR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/1d hindered rotor corrections +Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 + +This reaction was of interest to MRH/MHS because the butanol model was sensitive to its kinetics +(in particular, the C4H8-1 predicted concentration for 10-atm JSR simulations between 800-1000 K). +The original mechanism had an estimate that was much faster than these new calculations (the RMG old +k(T) was 50-100x faster than these calculations between 800-1000 K). + +MRH computed these kinetics using the CBS-QB3 method. Hindered rotor corrections were accounted for in all species: + CH3CH2CH=CH2: -CH3 and -CH2CH3 rotor + OOCH3: -CH3 rotor + TS: -CH3 and -CH=CH2 rotor of react1, -CH3 and -OCH3 of react2, and -OOCH3 between react1 and react2 + HOOCH3: -CH3 and -OCH3 rotor + CH3CHCH=CH2: -CH3 and -CH=CH2 rotor +External symmetry number of all speces was 1. k(T) was computed from 600 - 2000 K, in 200 K intervals. An +asymmetric Eckart tunneling correction was used. + +The computed k(T) was 1.482e-02 * (T/1K)^4.313 * exp(-8.016 kcal/mol / RT) cm3 mol-1 s-1. +MRH divided the pre-exponential by 2 to account for the reaction path degeneracy. + +NOTE: Running PopulateReactions before and after this number produced results that differed by less than a factor +of three. New numbers in the RMG database thus lead to an improvement in the RMG estimate (RMG works!). Also, +this computed rate coefficient is a factor of 10 faster than Tsang's recommendation for C3H6 + OOCH3 = HOOCH3 + allyl; +his stated uncertainty is a factor of ten. However, one would expect abstraction from the secondary carbon of +1-butane to be faster than the primary carbon of propene, because the C-H bond strength should be weaker. So, +this calculation is in reasonable agreement with the literature. + +Converted to training reaction from rate rule: C/H2/Cd\H_Cd\H2/Cs\H3;OOC +""", +) + +entry( + index = 442, + label = "H2O2 + C3H5 <=> C3H6 + HO2_r3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0702, 'cm^3/(mol*s)', '*|/', 3), + n = 4.22, + Ea = (45.773, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", + longDesc = +u""" +MHS CBS-QB3 calculations w/1d hindered rotor corrections +Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2 + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. Two differences:: + 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. + 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans + were performed at the B3LYP/6-31G(d) level. + +MHS computed the fitted Arrhenius expression to be: k(T) = 3.51e-2 (T/1K)^4.22 exp(-9.86 kcal mol-1 / RT) cm3 mol-1 s-1. +The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 +was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +RMG previously estimated the kinetics of the titled reaction to be ~2 orders of magnitude faster +than calculations of MHS. + +Converted to training reaction from rate rule: H2O2;C_rad/H2/Cd\H_Cd\H2 +""", +) + +entry( + index = 443, + label = "HO2_r3 + C4H8O-3 <=> H2O2 + C4H7O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000191, 'cm^3/(mol*s)', '*|/', 3), + n = 4.25, + Ea = (3.38904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MHS CBS-QB3 w/o 1dHR calculations""", + longDesc = +u""" +MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions) +Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O + +MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm +employed. With the difference that the k(T) was calculated from 600 to 2000 K, in 200 K increments. + +MHS computed the fitted Arrhenius expression to be: k(T) = 1.91e-4 (T/1K)^4.25 exp(-0.81 kcal mol-1 / RT) cm3 mol-1 s-1. +The uncertainty in the E0 was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty +in the A parameter was MRH guess. + +Converted to training reaction from rate rule: CO/H/Cs\Cs|Cs;O_rad/NonDeO +""", +) + +entry( + index = 444, + label = "OH_p23 + C7H8 <=> H2O + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.26e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (10.8366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), + ), + rank = 6, + shortDesc = u"""Tully et al. experimental data (changed to per H)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;O_pri_rad +""", +) + +entry( + index = 445, + label = "HO2_r3 + C7H8 <=> H2O2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (3.96e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (58.9107, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (1000, 'K'), + ), + rank = 6, + shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene) (changed to per H)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;O_rad/NonDeO +""", +) + +entry( + index = 446, + label = "HO2_r3 + C8H10 <=> H2O2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.66e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (47.2792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (1000, 'K'), + ), + rank = 11, + shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;O_rad/NonDeO +""", +) + +entry( + index = 447, + label = "HO2_r3 + C9H12 <=> H2O2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.33e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (47.2792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (1000, 'K'), + ), + rank = 11, + shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;O_rad/NonDeO +""", +) + +entry( + index = 448, + label = "C7H8 + O2 <=> HO2_r12 + C7H7", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (3.6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (166.147, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (1200, 'K'), + ), + rank = 6, + shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;O2b +""", +) + +entry( + index = 449, + label = "C8H10 + O2 <=> HO2_r12 + C8H9", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (2.4e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (166.147, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (1200, 'K'), + ), + rank = 11, + shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;O2b +""", +) + +entry( + index = 450, + label = "C9H12 + O2 <=> HO2_r12 + C9H11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (166.147, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (1200, 'K'), + ), + rank = 11, + shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;O2b +""", +) + +entry( + index = 451, + label = "C2H6O2 + C3H7 <=> C3H8 + CH3CH2OO_r3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.51e-11, 'cm^3/(mol*s)'), + n = 6.77, + Ea = (-35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), + ), + rank = 11, + shortDesc = u"""[AJ]Assumed to be same as for ROOH_sec""", + longDesc = +u""" +Converted to training reaction from rate rule: ROOH_pri;C_rad/H/NonDeC +""", +) + +entry( + index = 452, + label = "C3H8O2 + C3H7 <=> C3H8 + C3H7O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.51e-11, 'cm^3/(mol*s)'), + n = 6.77, + Ea = (-35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo""", + longDesc = +u""" +Converted to training reaction from rate rule: ROOH_sec;C_rad/H/NonDeC +""", +) + +entry( + index = 453, + label = "C2H6O2 + C2H5 <=> C2H6 + CH3CH2OO_r3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.51e-11, 'cm^3/(mol*s)'), + n = 6.77, + Ea = (-35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), + ), + rank = 11, + shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", + longDesc = +u""" +Converted to training reaction from rate rule: ROOH_pri;C_rad/H2/Cs +""", +) + +entry( + index = 454, + label = "C3H8O2 + C2H5 <=> C2H6 + C3H7O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.51e-11, 'cm^3/(mol*s)'), + n = 6.77, + Ea = (-35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), + ), + rank = 11, + shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", + longDesc = +u""" +Converted to training reaction from rate rule: ROOH_sec;C_rad/H2/Cs +""", +) + +entry( + index = 455, + label = "C3H7O2-2 + C2H6O2 <=> C3H8O2-2 + CH3CH2OO_r3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.066e-14, 'cm^3/(mol*s)'), + n = 7.18, + Ea = (-22.0497, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), + ), + rank = 11, + shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", + longDesc = +u""" +Converted to training reaction from rate rule: ROOH_pri;C_rad/OOH/Cs/Cs +""", +) + +entry( + index = 456, + label = "C3H7O2-2 + C3H8O2 <=> C3H8O2-2 + C3H7O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.066e-14, 'cm^3/(mol*s)'), + n = 7.18, + Ea = (-22.0497, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", + longDesc = +u""" +Converted to training reaction from rate rule: ROOH_sec;C_rad/OOH/Cs/Cs +""", +) + +entry( + index = 457, + label = "C2H6O2 + C2H3O <=> C2H4O + CH3CH2OO_r3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0009569, 'cm^3/(mol*s)'), + n = 4.45, + Ea = (177.164, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), + ), + rank = 11, + shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", + longDesc = +u""" +Converted to training reaction from rate rule: ROOH_pri;CO_rad/NonDe +""", +) + +entry( + index = 458, + label = "C3H8O2 + C2H3O <=> C2H4O + C3H7O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0009569, 'cm^3/(mol*s)'), + n = 4.45, + Ea = (177.164, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", + longDesc = +u""" +Converted to training reaction from rate rule: ROOH_sec;CO_rad/NonDe +""", +) + +entry( + index = 459, + label = "C2H6O2 + C3H5O <=> C3H6O + CH3CH2OO_r3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.73e-10, 'cm^3/(mol*s)'), + n = 6.3, + Ea = (-8.95376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), + ), + rank = 11, + shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", + longDesc = +u""" +Converted to training reaction from rate rule: ROOH_pri;C_rad/H/CO/Cs +""", +) + +entry( + index = 460, + label = "C3H8O2 + C3H5O <=> C3H6O + C3H7O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.73e-10, 'cm^3/(mol*s)'), + n = 6.3, + Ea = (-8.95376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), + ), + rank = 11, + shortDesc = u"""[AJ] Assumed to be same as for C_rad/H2/CO""", + longDesc = +u""" +Converted to training reaction from rate rule: ROOH_sec;C_rad/H/CO/Cs +""", +) + +entry( + index = 461, + label = "C2H6O2 + C2H3O-2 <=> CH3CHO_r1 + CH3CH2OO_r3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.73e-10, 'cm^3/(mol*s)'), + n = 6.3, + Ea = (-8.95376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), + ), + rank = 11, + shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", + longDesc = +u""" +Converted to training reaction from rate rule: ROOH_pri;C_rad/H2/CO +""", +) + +entry( + index = 462, + label = "C3H8O2 + C2H3O-2 <=> CH3CHO_r1 + C3H7O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.73e-10, 'cm^3/(mol*s)'), + n = 6.3, + Ea = (-8.95376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (1000, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", + longDesc = +u""" +Converted to training reaction from rate rule: ROOH_sec;C_rad/H2/CO +""", +) + +entry( + index = 463, + label = "C2H5S + C2H4S <=> C2H6S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.36e-10, 'cm^3/(mol*s)'), + n = 4.56, + Ea = (89.9142, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CsS +""", +) + +entry( + index = 464, + label = "C2H5 + C2H4S <=> C2H6 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.377, 'cm^3/(mol*s)'), + n = 3.63, + Ea = (77.4877, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cs +""", +) + +entry( + index = 465, + label = "SH + C3H6S <=> H2S_r + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (192.2, 'cm^3/(mol*s)'), + n = 3.34, + Ea = (-1.12968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;S_pri_rad +""", +) + +entry( + index = 466, + label = "CH3_p23 + C3H6S <=> CH4b + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (24.2, 'cm^3/(mol*s)'), + n = 3.35, + Ea = (27.8236, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;Cs_rad +""", +) + +entry( + index = 467, + label = "C3H6S-2 + CH3S <=> CH3SH_r1 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0376, 'cm^3/(mol*s)'), + n = 4.57, + Ea = (16.987, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""CAC CBS-QB3, HO approx""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;S_rad/NonDeC +""", +) + +entry( + index = 468, + label = "H + CH4O <=> H2 + CH3O", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1353, 'cm^3/(mol*s)'), + n = 3.2, + Ea = (14.6022, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Jodkowski et al. [100] ab initio calculations. added by Greg Magoon 08/25/09""", + longDesc = +u""" +[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. + +CH3OH + H --> CH2OH + H2 (Rxn. R2 in paper) + +divided original rate expression by 3 to get rate expression per H atom. + +Created by Greg Magoon; maximum error of fitted expression from tabular data for kr2 is 20% (cf. p. 3758); rank of 2 assigned based on rank for other values reported in the paper in the rateLibrary (also 2) + +Converted to training reaction from rate rule: C/H3/O;H_rad +""", +) + +entry( + index = 469, + label = "C4H10O-10 + C3H7 <=> C3H8 + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.35e-06, 'cm^3/(mol*s)'), + n = 4.84, + Ea = (17.8657, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. + +InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) + + +InChI=1/C3H7/c1-3-2/h3H,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + <=> (TS: external symmetry number = 1, spin multiplicity = 2) +InChI=1/C4H9O/c1-4(2)3-5/h5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 2) + + +InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) + +Tsang [Tsang1990]_ recommends k(T) = 1.51e-03 * (T/K)^4.2 * exp(-5.96 kcal/mol /RT) cm3 mol-1 s-1 +for the reaction iso-C4H10 + iso-C3H7 = C3H8 + tert-C4H9. The new rate coefficient expression is +in good agreement with this expression (within a factor of 3.5 over the valid temperature range). + +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;C_rad/H/Cs\H3/Cs\H3 +""", +) + +entry( + index = 470, + label = "CHS + CH3SH_r1 <=> CH2S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (395, 'cm^3/(mol*s)'), + n = 3.17, + Ea = (2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;CS_pri_rad +""", +) + +entry( + index = 471, + label = "CH2S + CH3_p23 <=> CH4b + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (166400, 'cm^3/(mol*s)'), + n = 2.3, + Ea = (-0.4184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_methyl +""", +) + +entry( + index = 472, + label = "OH_p23 + H2S_r <=> H2O + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.26e+08, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (-2.80328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;O_pri_rad +""", +) + +entry( + index = 473, + label = "OH_p23 + CH3SH_r1 <=> H2O + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (203000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-17.531, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;O_pri_rad +""", +) + +entry( + index = 474, + label = "CH3SH_r1 + CH3O-2 <=> CH4O-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.32e+06, 'cm^3/(mol*s)'), + n = 2.09, + Ea = (-1.96648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;O_rad/NonDeC +""", +) + +entry( + index = 475, + label = "H2S_r + CH3O-2 <=> CH4O-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (41800, 'cm^3/(mol*s)'), + n = 2.44, + Ea = (4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;O_rad/NonDeC +""", +) + +entry( + index = 476, + label = "C2H5S + C2H4O <=> C2H6S + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000194, 'cm^3/(mol*s)'), + n = 4.68, + Ea = (26.401, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: CO/H/NonDe;C_rad/H/CsS +""", +) + +entry( + index = 477, + label = "C2H6OS + CH3_p23 <=> CH4b + C2H5OS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.512, 'cm^3/(mol*s)'), + n = 3.74, + Ea = (15.5645, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CAC calculation CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CsOS;Cs_rad +""", +) + +entry( + index = 478, + label = "CH2OS + CH3_p23 <=> CH4b + CHOS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.34, 'cm^3/(mol*s)'), + n = 3.51, + Ea = (-3.5564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CO;Cs_rad +""", +) + +entry( + index = 479, + label = "SH + C2H6OS <=> H2S_r + C2H5OS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (111000, 'cm^3/(mol*s)'), + n = 2.47, + Ea = (24.9366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CsOS;S_pri_rad +""", +) + +entry( + index = 480, + label = "SH + C2H4O <=> H2S_r + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11900, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (0.75312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: CO/H/NonDe;S_pri_rad +""", +) + +entry( + index = 481, + label = "SH + C2H4O-2 <=> H2S_r + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0204, 'cm^3/(mol*s)'), + n = 4.42, + Ea = (27.8236, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: O/H/OneDe;S_pri_rad +""", +) + +entry( + index = 482, + label = "C2H4O-2 + CH3S <=> CH3SH_r1 + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.95e-06, 'cm^3/(mol*s)'), + n = 5.63, + Ea = (49.162, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + longDesc = +u""" +Converted to training reaction from rate rule: O/H/OneDe;S_rad/NonDeC +""", +) + +entry( + index = 483, + label = "NH2b + C2H6 <=> NH3_r + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (5.52e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (21.1707, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +u""" +Converted to training reaction from rate rule: C_pri;NH2_rad +""", +) + +entry( + index = 484, + label = "CH3_p23 + C7H12 <=> CH4b + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.1016, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (55.1451, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_methyl +""", +) + +entry( + index = 485, + label = "NH2b + C3H8 <=> NH3_r + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.84e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (23.6919, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", + longDesc = +u""" +Converted to training reaction from rate rule: C_sec;NH2_rad +""", +) + +entry( + index = 486, + label = "C2H5 + C7H12 <=> C2H6 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.01176, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (38.451, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cs +""", +) + +entry( + index = 487, + label = "NH2b + iC4H10b <=> NH3_r + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (24.7312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", + longDesc = +u""" +Converted to training reaction from rate rule: C_ter;NH2_rad +""", +) + +entry( + index = 488, + label = "C3H7 + C7H12 <=> C3H8 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.01768, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (30.5432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/NonDeC +""", +) + +entry( + index = 489, + label = "H + NH3_r <=> H2 + NH2b", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (7.2e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (48.8667, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +u""" +Converted to training reaction from rate rule: N3s_H;H_rad +""", +) + +entry( + index = 490, + label = "C4H9-4 + C7H12 <=> iC4H10b + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.00528, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (28.8696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/Cs3 +""", +) + +entry( + index = 491, + label = "NH3_r + O_rad <=> HO + NH2b", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (5.1e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (116.662, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +u""" +Converted to training reaction from rate rule: N3s_H;O_atom_triplet +""", +) + +entry( + index = 492, + label = "C3H5 + C7H12 <=> C3H6 + C7H11", + degeneracy = 16.0, + kinetics = Arrhenius( + A = (0.2016, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (92.4246, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cd +""", +) + +entry( + index = 493, + label = "OH_p23 + NH3_r <=> H2O + NH2b", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (3.6e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (109.424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +u""" +Converted to training reaction from rate rule: N3s_H;O_pri_rad +""", +) + +entry( + index = 494, + label = "C4H7-4 + C7H12 <=> C4H8-4 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.04536, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (80.542, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCs +""", +) + +entry( + index = 495, + label = "CH3_p23 + NH3_r <=> CH4b + NH2b", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.43e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (86.9142, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +u""" +Converted to training reaction from rate rule: N3s_H;C_methyl +""", +) + +entry( + index = 496, + label = "C5H9-5 + C7H12 <=> C5H10-3 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.007048, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (76.0233, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CdCs2 +""", +) + +entry( + index = 497, + label = "C5H7-2 + C7H12 <=> C5H8-2 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.152, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (118.742, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCd +""", +) + +entry( + index = 498, + label = "C6H9 + C7H12 <=> C6H10 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.007688, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (103.763, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CdCdCs +""", +) + +entry( + index = 499, + label = "C3H3-2 + C7H12 <=> C3H4 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.046, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (87.4038, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Ct +""", +) + +entry( + index = 500, + label = "C4H5-5 + C7H12 <=> C4H6 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.01088, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (74.5589, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCs +""", +) + +entry( + index = 501, + label = "C5H7-3 + C7H12 <=> C5H8 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.004392, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (72.425, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CtCs2 +""", +) + +entry( + index = 502, + label = "C5H3 + C7H12 <=> C5H4 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.04616, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (79.496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCt +""", +) + +entry( + index = 503, + label = "C6H5-2 + C7H12 <=> C6H6-2 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.001288, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (82.4248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CtCtCs +""", +) + +entry( + index = 504, + label = "C7H7 + C7H12 <=> C7H8 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.0984, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (81.5964, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cb +""", +) + +entry( + index = 505, + label = "C8H9 + C7H12 <=> C8H10 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.02888, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (70.651, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CbCs +""", +) + +entry( + index = 506, + label = "C9H11 + C7H12 <=> C9H12 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.0007816, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (72.2577, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CbCs2 +""", +) + +entry( + index = 507, + label = "C2H3 + C7H12 <=> C2H4 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.0952, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_pri_rad +""", +) + +entry( + index = 508, + label = "C3H5-2 + C7H12 <=> C3H6-2 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.05376, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/NonDeC +""", +) + +entry( + index = 509, + label = "C4H5-3 + C7H12 <=> C4H6-4 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.04512, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (37.2376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/Cd +""", +) + +entry( + index = 510, + label = "C6H5 + C7H12 <=> C6H6 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.1136, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (-6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cb_rad +""", +) + +entry( + index = 511, + label = "C4H3 + C7H12 <=> C4H4 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.00968, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (25.9408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/Ct +""", +) + +entry( + index = 512, + label = "CH3_p23 + C7H12-2 <=> CH4b + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0366, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (77.8642, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_methyl +""", +) + +entry( + index = 513, + label = "C2H5 + C7H12-2 <=> C2H6 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0032, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (61.1701, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cs +""", +) + +entry( + index = 514, + label = "C3H7 + C7H12-2 <=> C3H8 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00362, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (50.208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/NonDeC +""", +) + +entry( + index = 515, + label = "C4H9-4 + C7H12-2 <=> iC4H10b + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000816, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (45.6893, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/Cs3 +""", +) + +entry( + index = 516, + label = "C3H5 + C7H12-2 <=> C3H6 + C7H11-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.05, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (115.144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cd +""", +) + +entry( + index = 517, + label = "C4H7-4 + C7H12-2 <=> C4H8-4 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00848, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (103.261, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CdCs +""", +) + +entry( + index = 518, + label = "C5H9-5 + C7H12-2 <=> C5H10-3 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000996, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (98.7424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CdCs2 +""", +) + +entry( + index = 519, + label = "C5H7-2 + C7H12-2 <=> C5H8-2 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.026, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (141.461, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CdCd +""", +) + +entry( + index = 520, + label = "C6H9 + C7H12-2 <=> C6H10 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00099, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (103.345, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CdCdCs +""", +) + +entry( + index = 521, + label = "C3H3-2 + C7H12-2 <=> C3H4 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0114, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (110.123, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Ct +""", +) + +entry( + index = 522, + label = "C4H5-5 + C7H12-2 <=> C4H6 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00204, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (97.278, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CtCs +""", +) + +entry( + index = 523, + label = "C5H7-3 + C7H12-2 <=> C5H8 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00062, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (95.1442, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CtCs2 +""", +) + +entry( + index = 524, + label = "C5H3 + C7H12-2 <=> C5H4 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00788, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (79.496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CtCt +""", +) + +entry( + index = 525, + label = "C6H5-2 + C7H12-2 <=> C6H6-2 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001664, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (81.588, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CtCtCs +""", +) + +entry( + index = 526, + label = "C7H7 + C7H12-2 <=> C7H8 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0244, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (104.315, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cb +""", +) + +entry( + index = 527, + label = "C8H9 + C7H12-2 <=> C8H10 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0054, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (93.3701, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CbCs +""", +) + +entry( + index = 528, + label = "C9H11 + C7H12-2 <=> C9H12 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001104, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (94.9768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CbCs2 +""", +) + +entry( + index = 529, + label = "C2H3 + C7H12-2 <=> C2H4 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0344, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_pri_rad +""", +) + +entry( + index = 530, + label = "C3H5-2 + C7H12-2 <=> C3H6-2 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0146, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/NonDeC +""", +) + +entry( + index = 531, + label = "C4H5-3 + C7H12-2 <=> C4H6-4 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01626, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (45.6056, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/Cd +""", +) + +entry( + index = 532, + label = "C6H5 + C7H12-2 <=> C6H6 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.041, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cb_rad +""", +) + +entry( + index = 533, + label = "C4H3 + C7H12-2 <=> C4H4 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00348, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/Ct +""", +) + +entry( + index = 534, + label = "CH3_p23 + C7H12-3 <=> CH4b + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01452, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (32.6352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_methyl +""", +) + +entry( + index = 535, + label = "C2H5 + C7H12-3 <=> C2H6 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001684, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (36.8192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cs +""", +) + +entry( + index = 536, + label = "C3H7 + C7H12-3 <=> C3H8 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00254, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (38.9112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/NonDeC +""", +) + +entry( + index = 537, + label = "C4H9-4 + C7H12-3 <=> iC4H10b + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000756, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (37.2376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/Cs3 +""", +) + +entry( + index = 538, + label = "C3H5 + C7H12-3 <=> C3H6 + C7H11-3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.02896, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (77.8224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cd +""", +) + +entry( + index = 539, + label = "C4H7-4 + C7H12-3 <=> C4H8-4 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0065, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (83.68, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCs +""", +) + +entry( + index = 540, + label = "C5H9-5 + C7H12-3 <=> C5H10-3 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00101, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (84.0984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CdCs2 +""", +) + +entry( + index = 541, + label = "C5H7-2 + C7H12-3 <=> C5H8-2 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0218, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (111.713, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCd +""", +) + +entry( + index = 542, + label = "C6H9 + C7H12-3 <=> C6H10 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0011, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (112.131, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CdCdCs +""", +) + +entry( + index = 543, + label = "C3H3-2 + C7H12-3 <=> C3H4 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00658, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Ct +""", +) + +entry( + index = 544, + label = "C4H5-5 + C7H12-3 <=> C4H6 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001558, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (66.944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCs +""", +) + +entry( + index = 545, + label = "C5H7-3 + C7H12-3 <=> C5H8 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000628, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (69.036, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CtCs2 +""", +) + +entry( + index = 546, + label = "C5H3 + C7H12-3 <=> C5H4 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00662, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (87.864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCt +""", +) + +entry( + index = 547, + label = "C6H5-2 + C7H12-3 <=> C6H6-2 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000185, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (90.3744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CtCtCs +""", +) + +entry( + index = 548, + label = "C7H7 + C7H12-3 <=> C7H8 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01412, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (69.036, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cb +""", +) + +entry( + index = 549, + label = "C8H9 + C7H12-3 <=> C8H10 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00412, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (71.128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CbCs +""", +) + +entry( + index = 550, + label = "C9H11 + C7H12-3 <=> C9H12 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000112, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (67.7808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CbCs2 +""", +) + +entry( + index = 551, + label = "C2H3 + C7H12-3 <=> C2H4 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01368, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_pri_rad +""", +) + +entry( + index = 552, + label = "C3H5-2 + C7H12-3 <=> C3H6-2 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0077, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/NonDeC +""", +) + +entry( + index = 553, + label = "C4H5-3 + C7H12-3 <=> C4H6-4 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00646, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (45.6056, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/Cd +""", +) + +entry( + index = 554, + label = "C6H5 + C7H12-3 <=> C6H6 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01626, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cb_rad +""", +) + +entry( + index = 555, + label = "C4H3 + C7H12-3 <=> C4H4 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001386, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/Ct +""", +) + +entry( + index = 556, + label = "CH3_p23 + C8H14 <=> CH4b + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0133, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (28.8278, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_methyl +""", +) + +entry( + index = 557, + label = "C2H5 + C8H14 <=> C2H6 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001164, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (25.9408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cs +""", +) + +entry( + index = 558, + label = "C3H7 + C8H14 <=> C3H8 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00132, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (26.7776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/NonDeC +""", +) + +entry( + index = 559, + label = "C4H9-4 + C8H14 <=> iC4H10b + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000298, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/Cs3 +""", +) + +entry( + index = 560, + label = "C3H5 + C8H14 <=> C3H6 + C8H13", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01828, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (66.1072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cd +""", +) + +entry( + index = 561, + label = "C4H7-4 + C8H14 <=> C4H8-4 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00308, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (68.6176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CdCs +""", +) + +entry( + index = 562, + label = "C5H9-5 + C8H14 <=> C5H10-3 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000362, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (68.1992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CdCs2 +""", +) + +entry( + index = 563, + label = "C5H7-2 + C8H14 <=> C5H8-2 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00946, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (93.3032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CdCd +""", +) + +entry( + index = 564, + label = "C6H9 + C8H14 <=> C6H10 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00036, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (92.8848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CdCdCs +""", +) + +entry( + index = 565, + label = "C3H3-2 + C8H14 <=> C3H4 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00416, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (61.0864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Ct +""", +) + +entry( + index = 566, + label = "C4H5-5 + C8H14 <=> C4H6 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000742, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (51.8816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CtCs +""", +) + +entry( + index = 567, + label = "C5H7-3 + C8H14 <=> C5H8 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000226, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (53.1368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CtCs2 +""", +) + +entry( + index = 568, + label = "C5H3 + C8H14 <=> C5H4 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00288, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (69.4544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CtCt +""", +) + +entry( + index = 569, + label = "C6H5-2 + C8H14 <=> C6H6-2 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.06e-05, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (71.128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CtCtCs +""", +) + +entry( + index = 570, + label = "C7H7 + C8H14 <=> C7H8 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00892, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (55.279, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cb +""", +) + +entry( + index = 571, + label = "C8H9 + C8H14 <=> C8H10 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001966, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (56.0656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CbCs +""", +) + +entry( + index = 572, + label = "C9H11 + C8H14 <=> C9H12 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.02e-05, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (51.8816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CbCs2 +""", +) + +entry( + index = 573, + label = "C2H3 + C8H14 <=> C2H4 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01254, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_pri_rad +""", +) + +entry( + index = 574, + label = "C3H5-2 + C8H14 <=> C3H6-2 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00532, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/NonDeC +""", +) + +entry( + index = 575, + label = "C4H5-3 + C8H14 <=> C4H6-4 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00592, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (35.564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/Cd +""", +) + +entry( + index = 576, + label = "C6H5 + C8H14 <=> C6H6 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0149, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (-7.9496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cb_rad +""", +) + +entry( + index = 577, + label = "C4H3 + C8H14 <=> C4H4 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00127, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/Ct +""", +) + +entry( + index = 578, + label = "CH3_p23 + C9H16 <=> CH4b + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0416, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (27.6562, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_methyl +""", +) + +entry( + index = 579, + label = "C2H5 + C9H16 <=> C2H6 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00484, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (30.5432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cs +""", +) + +entry( + index = 580, + label = "C3H7 + C9H16 <=> C3H8 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00728, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (32.2168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/NonDeC +""", +) + +entry( + index = 581, + label = "C4H9-4 + C9H16 <=> iC4H10b + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.002172, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (30.9616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/Cs3 +""", +) + +entry( + index = 582, + label = "C3H5 + C9H16 <=> C3H6 + C9H15", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.0832, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (71.5464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cd +""", +) + +entry( + index = 583, + label = "C4H7-4 + C9H16 <=> C4H8-4 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01864, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (77.404, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCs +""", +) + +entry( + index = 584, + label = "C5H9-5 + C9H16 <=> C5H10-3 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.002896, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (77.8224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCs2 +""", +) + +entry( + index = 585, + label = "C5H7-2 + C9H16 <=> C5H8-2 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0624, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (105.437, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCd +""", +) + +entry( + index = 586, + label = "C6H9 + C9H16 <=> C6H10 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.003156, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (105.855, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCdCs +""", +) + +entry( + index = 587, + label = "C3H3-2 + C9H16 <=> C3H4 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01888, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (59.9149, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Ct +""", +) + +entry( + index = 588, + label = "C4H5-5 + C9H16 <=> C4H6 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00448, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCs +""", +) + +entry( + index = 589, + label = "C5H7-3 + C9H16 <=> C5H8 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.001804, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (62.76, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCs2 +""", +) + +entry( + index = 590, + label = "C5H3 + C9H16 <=> C5H4 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01896, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (81.588, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCt +""", +) + +entry( + index = 591, + label = "C6H5-2 + C9H16 <=> C6H6-2 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.000532, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (84.0984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCtCs +""", +) + +entry( + index = 592, + label = "C7H7 + C9H16 <=> C7H8 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0404, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (62.76, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cb +""", +) + +entry( + index = 593, + label = "C8H9 + C9H16 <=> C8H10 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01184, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (64.4336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CbCs +""", +) + +entry( + index = 594, + label = "C9H11 + C9H16 <=> C9H12 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0003212, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (61.5048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CbCs2 +""", +) + +entry( + index = 595, + label = "C2H3 + C9H16 <=> C2H4 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.03924, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_pri_rad +""", +) + +entry( + index = 596, + label = "C3H5-2 + C9H16 <=> C3H6-2 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.02208, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/NonDeC +""", +) + +entry( + index = 597, + label = "C4H5-3 + C9H16 <=> C4H6-4 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01852, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (39.3296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Cd +""", +) + +entry( + index = 598, + label = "C6H5 + C9H16 <=> C6H6 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0468, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (-4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cb_rad +""", +) + +entry( + index = 599, + label = "C4H3 + C9H16 <=> C4H4 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.003976, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Ct +""", +) + +entry( + index = 600, + label = "CH3_p23 + C9H16-2 <=> CH4b + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0302, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_methyl +""", +) + +entry( + index = 601, + label = "C2H5 + C9H16-2 <=> C2H6 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0035, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cs +""", +) + +entry( + index = 602, + label = "C3H7 + C9H16-2 <=> C3H8 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00526, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (30.9616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/NonDeC +""", +) + +entry( + index = 603, + label = "C4H9-4 + C9H16-2 <=> iC4H10b + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001574, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/Cs3 +""", +) + +entry( + index = 604, + label = "C3H5 + C9H16-2 <=> C3H6 + C9H15-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0604, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (70.2912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cd +""", +) + +entry( + index = 605, + label = "C4H7-4 + C9H16-2 <=> C4H8-4 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0135, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (76.1488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCs +""", +) + +entry( + index = 606, + label = "C5H9-5 + C9H16-2 <=> C5H10-3 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0021, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (76.1488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CdCs2 +""", +) + +entry( + index = 607, + label = "C5H7-2 + C9H16-2 <=> C5H8-2 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0452, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (104.182, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCd +""", +) + +entry( + index = 608, + label = "C6H9 + C9H16-2 <=> C6H10 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00228, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (104.182, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CdCdCs +""", +) + +entry( + index = 609, + label = "C3H3-2 + C9H16-2 <=> C3H4 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0137, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (54.392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Ct +""", +) + +entry( + index = 610, + label = "C4H5-5 + C9H16-2 <=> C4H6 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00324, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (59.4128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCs +""", +) + +entry( + index = 611, + label = "C5H7-3 + C9H16-2 <=> C5H8 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001308, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (61.0864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CtCs2 +""", +) + +entry( + index = 612, + label = "C5H3 + C9H16-2 <=> C5H4 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01376, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (79.9144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCt +""", +) + +entry( + index = 613, + label = "C6H5-2 + C9H16-2 <=> C6H6-2 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000384, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (82.8432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CtCtCs +""", +) + +entry( + index = 614, + label = "C7H7 + C9H16-2 <=> C7H8 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0294, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (61.5048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cb +""", +) + +entry( + index = 615, + label = "C8H9 + C9H16-2 <=> C8H10 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0086, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (63.1784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CbCs +""", +) + +entry( + index = 616, + label = "C9H11 + C9H16-2 <=> C9H12 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000232, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (59.8312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CbCs2 +""", +) + +entry( + index = 617, + label = "C2H3 + C9H16-2 <=> C2H4 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0284, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_pri_rad +""", +) + +entry( + index = 618, + label = "C3H5-2 + C9H16-2 <=> C3H6-2 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.016, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/NonDeC +""", +) + +entry( + index = 619, + label = "C4H5-3 + C9H16-2 <=> C4H6-4 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01344, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (38.0744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/Cd +""", +) + +entry( + index = 620, + label = "C6H5 + C9H16-2 <=> C6H6 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0338, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (-5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cb_rad +""", +) + +entry( + index = 621, + label = "C4H3 + C9H16-2 <=> C4H4 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00288, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/Ct +""", +) + +entry( + index = 622, + label = "H + NH3_r <=> H2 + NH2b", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.62e+06, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (41.5053, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH3 + H = NH2 + H2 (B&D #6) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH3;H_rad +""", +) + +entry( + index = 623, + label = "OH_p23 + NH3_r <=> H2O + NH2b", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.5e+08, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (109.424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH3 + OH = NH2 + H2O (B&D #7) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH3;O_pri_rad +""", +) + +entry( + index = 624, + label = "NH3_r + O_rad <=> HO + NH2b", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.82e+07, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (116.662, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH3 + O = NH2 + OH (B&D #8) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH3;O_atom_triplet +""", +) + +entry( + index = 625, + label = "H + H2N <=> H2 + NH_p", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (33.221, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2 + H = NH + H2 (B&D #9) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad_H;H_rad +""", +) + +entry( + index = 626, + label = "H2N + O_rad <=> HO + NH_p", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2 + O = NH + OH (B&D #15d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad_H;O_atom_triplet +""", +) + +entry( + index = 627, + label = "OH_p23 + H2N <=> H2O + NH_p", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (83.4834, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2 + OH = NH + H2O (B&D #16b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad_H;O_pri_rad +""", +) + +entry( + index = 628, + label = "H2N + NH2b <=> NH3_r + NH_p", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (41.589, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2 + NH2 = NH3 + NH (B&D #17e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad_H;NH2_rad +""", +) + +entry( + index = 629, + label = "H2N + CH3_p23 <=> CH4b + NH_p", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.6e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (60.9734, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3 + NH2 = CH4 + NH (B&D #21e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH2_rad_H;C_methyl +""", +) + +entry( + index = 630, + label = "NH2b + CH3 <=> NH3_r + CH2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (31.6729, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3 + NH2 = CH2 + NH3 (B&D #21f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: CH3_rad_H;NH2_rad +""", +) + +entry( + index = 631, + label = "HO + N <=> HN + O_rad", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.4e+12, 'cm^3/(mol*s)'), + n = 0.1, + Ea = (88.9518, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N + OH = NH + O (B&D #26b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: OH_rad_H;N_atom_quartet +""", +) + +entry( + index = 632, + label = "HN + NH2b <=> NH3_r + N", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (101.215, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH + NH2 = NH3 + N (B&D #27b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH_triplet_H;NH2_rad +""", +) + +entry( + index = 633, + label = "OH_p23 + HN <=> H2O + N", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-2.05016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH + OH = N + H2O (B&D #27c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH_triplet_H;O_pri_rad +""", +) + +entry( + index = 634, + label = "H + HN <=> H2 + N", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (126.666, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH + H = N + H2 (B&D #27d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH_triplet_H;H_rad +""", +) + +entry( + index = 635, + label = "HN + O_rad <=> HO + N", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.7e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (217.878, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH + O = N + OH (B&D #27e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH_triplet_H;O_atom_triplet +""", +) + +entry( + index = 636, + label = "HN + CH3_p23 <=> CH4b + N", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (188.129, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH + CH3 = CH4 + N (B&D #27f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH_triplet_H;C_methyl +""", +) + +entry( + index = 637, + label = "H + H2N2 <=> H2 + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (6.61072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H2 + H = NNH + H2 (B&D #29c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeN;H_rad +""", +) + +entry( + index = 638, + label = "H2N2 + O_rad <=> HO + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (21.2673, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H2 + O = NNH + OH (B&D #29c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeN;O_atom_triplet +""", +) + +entry( + index = 639, + label = "OH_p23 + H2N2 <=> H2O + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H2 + OH = NNH + H2O (B&D #29c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeN;O_pri_rad +""", +) + +entry( + index = 640, + label = "NH2b + H2N2 <=> NH3_r + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.6e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H2 + NH2 = NNH + NH3 (B&D #29c4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeN;NH2_rad +""", +) + +entry( + index = 641, + label = "H2N2 + CH3_p23 <=> CH4b + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (12.4265, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H2 + CH3 = NNH + CH4 (B&D #29c5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeN;C_methyl +""", +) + +entry( + index = 642, + label = "NH_p + H2N2 <=> H2N + HN2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H2 + NH = NNH + NH2 (B&D #29d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeN;NH_triplet +""", +) + +entry( + index = 643, + label = "OH_p23 + H3N2 <=> H2O + H2N2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + OH = H2NN + H2O (B&D #31d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s_rad_H/H/NonDeN;O_pri_rad +""", +) + +entry( + index = 644, + label = "H3N2 + CH3_p23 <=> CH4b + H2N2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + CH3 = H2NN + CH4 (B&D #31e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s_rad_H/H/NonDeN;C_methyl +""", +) + +entry( + index = 645, + label = "NH2b + H3N2 <=> NH3_r + H2N2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H3 + NH2 = H2NN + NH3 (B&D #31f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s_rad_H/H/NonDeN;NH2_rad +""", +) + +entry( + index = 646, + label = "H + N2H4 <=> H2 + H3N2-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (3.84e+09, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (20.2506, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H4 + H = N2H3 + H2 (B&D #32a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeN;H_rad +""", +) + +entry( + index = 647, + label = "N2H4 + O_rad <=> HO + H3N2-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (2.68e+09, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (40.0953, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H4 + O = N2H3 + OH (B&D #32b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeN;O_atom_triplet +""", +) + +entry( + index = 648, + label = "OH_p23 + N2H4 <=> H2O + H3N2-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.92e+07, 'cm^3/(mol*s)'), + n = 2, + Ea = (-2.7196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H4 + OH = N2H3 + H2O (B&D #32c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeN;O_pri_rad +""", +) + +entry( + index = 649, + label = "CH3_p23 + N2H4 <=> CH4b + H3N2-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.32e+07, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (22.3007, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H4 + CH3 = N2H3 + CH4 (B&D #32d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeN;C_methyl +""", +) + +entry( + index = 650, + label = "NH2b + N2H4 <=> NH3_r + H3N2-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.48e+07, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (6.81992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H4 + NH2 = N2H3 + NH3 (B&D #32e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeN;NH2_rad +""", +) + +entry( + index = 651, + label = "OH_p23 + HNO_r <=> H2O + NO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.3e+07, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (-3.9748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNO + OH = NO + H2O (B&D #36c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeO;O_pri_rad +""", +) + +entry( + index = 652, + label = "H + HNO_r <=> H2 + NO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.5e+11, 'cm^3/(mol*s)'), + n = 0.72, + Ea = (2.76144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNO + H = H2 + NO (B&D #36d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeO;H_rad +""", +) + +entry( + index = 653, + label = "HNO_r + O_rad <=> HO + NO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.5e+11, 'cm^3/(mol*s)'), + n = 0.72, + Ea = (2.76144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNO + O = OH + NO (B&D #36e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeO;O_atom_triplet +""", +) + +entry( + index = 654, + label = "HNO_r + NH2b <=> NH3_r + NO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNO + NH2 = NH3 + NO (B&D #36f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeO;NH2_rad +""", +) + +entry( + index = 655, + label = "HNO_r + O2 <=> HO2_r12 + NO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (66.5256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNO + O2 = NO + HO2 (B&D #36h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeO;O2b +""", +) + +entry( + index = 656, + label = "HNO_r + CH3_p23 <=> CH4b + NO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (3.9748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNO + CH3 = NO + CH4 (B&D #36i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeO;C_methyl +""", +) + +entry( + index = 657, + label = "H + CH3NO <=> H2 + CH2NO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2e+08, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (27.6981, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HONO + H = H2 + NO2 (B&D #40b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeN;H_rad +""", +) + +entry( + index = 658, + label = "CH3NO + O_rad <=> HO + CH2NO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.7e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (103.596, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HONO + O = OH + NO2 (B&D #40c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeN;O_atom_triplet +""", +) + +entry( + index = 659, + label = "OH_p23 + CH3NO <=> H2O + CH2NO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HONO + OH = H2O + NO2 (B&D #40d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeN;O_pri_rad +""", +) + +entry( + index = 660, + label = "CH3NO + CH3_p23 <=> CH4b + CH2NO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (810000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (73.8476, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HONO + CH3 = NO2 + CH4 (B&D #40e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeN;C_methyl +""", +) + +entry( + index = 661, + label = "NH2b + CH3NO <=> NH3_r + CH2NO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (8.03328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HONO + NH2 = NO2 + NH3 (B&D #40f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeN;NH2_rad +""", +) + +entry( + index = 662, + label = "OH_p23 + HCN_r <=> H2O + CN", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.9e+06, 'cm^3/(mol*s)'), + n = 1.83, + Ea = (83.9729, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HCN + OH = CN + H2O (B&D #42a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Ct/H/NonDeN;O_pri_rad +""", +) + +entry( + index = 663, + label = "HCN_r + O_rad <=> HO + CN", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.2e+10, 'cm^3/(mol*s)'), + n = 1.83, + Ea = (91.2112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HCN + O = CN + OH (B&D #42c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Ct/H/NonDeN;O_atom_triplet +""", +) + +entry( + index = 664, + label = "H2 + CN <=> HCN_r + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.2e+08, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CN + H2 = HCN + H (B&D #44a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H2;Ct_rad/N +""", +) + +entry( + index = 665, + label = "H2O + CN <=> HCN_r + OH_p23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.56e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (31.1708, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CN + H2O = HCN + OH (B&D #44b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O_pri;Ct_rad/N +""", +) + +entry( + index = 666, + label = "CH4b + CN <=> HCN_r + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (480000, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (-0.66944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CN + CH4 = HCN + CH3 (B&D #44i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methane;Ct_rad/N +""", +) + +entry( + index = 667, + label = "NH3_r + CN <=> HCN_r + NH2b", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.76e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1.50624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CN + NH3 = HCN + NH2 (B&D #44j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH3;Ct_rad/N +""", +) + +entry( + index = 668, + label = "H + CH3N <=> H2 + CH2N", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (30.6269, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CNH + H = H2CN + H2 (B&D #48a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeC;H_rad +""", +) + +entry( + index = 669, + label = "CH3N + O_rad <=> HO + CH2N", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.7e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (85.9519, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CNH + O = H2CN + OH (B&D #48a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeC;O_atom_triplet +""", +) + +entry( + index = 670, + label = "OH_p23 + CH3N <=> H2O + CH2N", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-0.37656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CNH + OH = H2CN + H2O (B&D #48a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeC;O_pri_rad +""", +) + +entry( + index = 671, + label = "CH3N + CH3_p23 <=> CH4b + CH2N", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (56.2037, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CNH + CH3 = H2CN + CH4 (B&D #48a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeC;C_methyl +""", +) + +entry( + index = 672, + label = "NH2b + CH3N <=> NH3_r + CH2N", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (18.577, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CNH + NH2 = H2CN + NH3 (B&D #48a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/NonDeC;NH2_rad +""", +) + +entry( + index = 673, + label = "H + CH3N-2 <=> H2 + CH2N-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (25.6479, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CNH + H = HCNH + H2 (B&D #48b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cd/H2/NonDeN;H_rad +""", +) + +entry( + index = 674, + label = "CH3N-2 + O_rad <=> HO + CH2N-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (108.617, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CNH + O = HCNH + OH (B&D #48b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cd/H2/NonDeN;O_atom_triplet +""", +) + +entry( + index = 675, + label = "OH_p23 + CH3N-2 <=> H2O + CH2N-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (101.378, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CNH + OH = HCNH + H2O (B&D #48b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cd/H2/NonDeN;O_pri_rad +""", +) + +entry( + index = 676, + label = "CH3N-2 + CH3_p23 <=> CH4b + CH2N-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.06e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (78.8684, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CNH + CH3 = HCNH + CH4 (B&D #48b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cd/H2/NonDeN;C_methyl +""", +) + +entry( + index = 677, + label = "NH2b + CH3N-2 <=> NH3_r + CH2N-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.6e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (25.4806, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CNH + NH2 = HCNH + NH3 (B&D #48b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cd/H2/NonDeN;NH2_rad +""", +) + +entry( + index = 678, + label = "H + CH5N <=> H2 + CH4N", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.68e+09, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (22.8446, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH2 + H = CH2NH2 + H2 (B&D #51a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/NonDeN;H_rad +""", +) + +entry( + index = 679, + label = "CH5N + O_rad <=> HO + CH4N", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (21.7568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH2 + O = CH2NH2 + OH (B&D #51a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/NonDeN;O_atom_triplet +""", +) + +entry( + index = 680, + label = "OH_p23 + CH5N <=> H2O + CH4N", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.08e+07, 'cm^3/(mol*s)'), + n = 2, + Ea = (2.05016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH2NH2 + H2O (B&D #51a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/NonDeN;O_pri_rad +""", +) + +entry( + index = 681, + label = "CH3_p23 + CH5N <=> CH4b + CH4N", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4.5e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (38.3673, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH2NH2 + CH4 (B&D #51a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/NonDeN;C_methyl +""", +) + +entry( + index = 682, + label = "NH2b + CH5N <=> NH3_r + CH4N", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (8.4e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (22.9702, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH2NH2 + NH3 (B&D #51a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/NonDeN;NH2_rad +""", +) + +entry( + index = 683, + label = "H + CH5N-2 <=> H2 + CH4N-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (40.6266, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH2 + H = CH3NH + H2 (B&D #51b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeC;H_rad +""", +) + +entry( + index = 684, + label = "CH5N-2 + O_rad <=> HO + CH4N-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (85.157, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH2 + O = CH3NH + OH (B&D #51b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeC;O_atom_triplet +""", +) + +entry( + index = 685, + label = "OH_p23 + CH5N-2 <=> H2O + CH4N-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (77.9186, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH3NH + H2O (B&D #51b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeC;O_pri_rad +""", +) + +entry( + index = 686, + label = "CH3_p23 + CH5N-2 <=> CH4b + CH4N-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (55.4087, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH3NH + CH4 (B&D #51b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeC;C_methyl +""", +) + +entry( + index = 687, + label = "NH2b + CH5N-2 <=> NH3_r + CH4N-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.6e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (29.8738, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH3NH + NH3 (B&D #51b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeC;NH2_rad +""", +) + +entry( + index = 688, + label = "H2 + CNO <=> HNCO + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1520, 'cm^3/(mol*s)'), + n = 3, + Ea = (16.6105, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NCO + H2 = HNCO + H (B&D #53c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: H2;N3d_rad/OneDeCdd_O +""", +) + +entry( + index = 689, + label = "CH4b + CNO <=> HNCO + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (3.92e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (34.0159, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NCO + CH4 = HNCO + CH3 (B&D #53i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: C_methane;N3d_rad/OneDeCdd_O +""", +) + +entry( + index = 690, + label = "NH3_r + CNO <=> HNCO + NH2b", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (84000, 'cm^3/(mol*s)'), + n = 2.48, + Ea = (30.7106, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NCO + NH3 = HNCO + NH2 (B&D #53j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH3;N3d_rad/OneDeCdd_O +""", +) + +entry( + index = 691, + label = "H + C2H4O-2 <=> H2 + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (27.6981, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HOCN + H = H2 + NCO (B&D #55d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeC;H_rad +""", +) + +entry( + index = 692, + label = "C2H4O-2 + O_rad <=> HO + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.7e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (17.2799, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HOCN + O = OH + NCO (B&D #55e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeC;O_atom_triplet +""", +) + +entry( + index = 693, + label = "OH_p23 + C2H4O-2 <=> H2O + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1.046, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HOCN + OH = H2O + NCO (B&D #55f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeC;O_pri_rad +""", +) + +entry( + index = 694, + label = "C2H4O-2 + CH3_p23 <=> CH4b + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (27.6981, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HOCN + CH3 = CH4 + NCO (B&D #55g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeC;C_methyl +""", +) + +entry( + index = 695, + label = "NH2b + C2H4O-2 <=> NH3_r + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (15.2716, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HOCN + NH2 = NH3 + NCO (B&D #55h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/OneDeC;NH2_rad +""", +) + +entry( + index = 696, + label = "OH_p23 + HNCO <=> H2O + CNO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.2e+10, 'cm^3/(mol*s)'), + n = -0.03, + Ea = (78.7136, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNCO + OH = NCO + H2O (B&D #56d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/CddO;O_pri_rad +""", +) + +entry( + index = 697, + label = "H + HNCO <=> H2 + CNO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (180000, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (41.5053, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNCO + H = NCO + H2 (B&D #56e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/CddO;H_rad +""", +) + +entry( + index = 698, + label = "HNCO + O_rad <=> HO + CNO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.1e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (85.9519, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNCO + O = NCO + OH (B&D #56f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/CddO;O_atom_triplet +""", +) + +entry( + index = 699, + label = "HNCO + CH3_p23 <=> CH4b + CNO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (56.2037, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNCO + CH3 = NCO + CH4 (B&D #56h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/CddO;C_methyl +""", +) + +entry( + index = 700, + label = "NH2b + HNCO <=> NH3_r + CNO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (37.405, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HNCO + NH2 = NCO + NH3 (B&D #56i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d/H/CddO;NH2_rad +""", +) + +entry( + index = 701, + label = "C2H4N + O_rad <=> HO + C2H3N", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.32e+09, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2NO + O = HCNO + OH (B&D #57d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H2/OneDeN;O_atom_triplet +""", +) + +entry( + index = 702, + label = "H + C2H5N <=> H2 + C2H4N-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.32e+09, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (1.58992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NO + H = CH2NO + H2 (B&D #58a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/OneDeN;H_rad +""", +) + +entry( + index = 703, + label = "C2H5N + O_rad <=> HO + C2H4N-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (9.9e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NO + O = CH2NO + OH (B&D #58b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/OneDeN;O_atom_triplet +""", +) + +entry( + index = 704, + label = "OH_p23 + C2H5N <=> H2O + C2H4N-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.08e+07, 'cm^3/(mol*s)'), + n = 2, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NO + OH = CH2NO + H2O (B&D #58c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/OneDeN;O_pri_rad +""", +) + +entry( + index = 705, + label = "CH3_p23 + C2H5N <=> CH4b + C2H4N-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.37e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (22.6354, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NO + CH3 = CH2NO + CH4 (B&D #58d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/OneDeN;C_methyl +""", +) + +entry( + index = 706, + label = "NH2b + C2H5N <=> NH3_r + C2H4N-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (8.4e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (4.47688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH3NO + NH2 = CH2NO + NH3 (B&D #58e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cs/H3/OneDeN;NH2_rad +""", +) + +entry( + index = 707, + label = "H + H3NO <=> H2 + H2NO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (26.15, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2OH + H = HNOH + H2 (B&D #61b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeO;H_rad +""", +) + +entry( + index = 708, + label = "H3NO + O_rad <=> HO + H2NO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (51.5594, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2OH + O = HNOH + OH (B&D #61c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeO;O_atom_triplet +""", +) + +entry( + index = 709, + label = "OH_p23 + H3NO <=> H2O + H2NO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1.38072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2OH + OH = HNOH + H2O (B&D #61d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeO;O_pri_rad +""", +) + +entry( + index = 710, + label = "H3NO + CH3_p23 <=> CH4b + H2NO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (26.5684, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2OH + CH3 = HNOH + CH4 (B&D #61e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeO;C_methyl +""", +) + +entry( + index = 711, + label = "NH2b + H3NO <=> NH3_r + H2NO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.6e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (13.5143, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2OH + NH2 = HNOH + NH3 (B&D #61f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeO;NH2_rad +""", +) + +entry( + index = 712, + label = "HO2_r3 + H3NO <=> H2O2 + H2NO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (58000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (39.999, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2OH + HO2 = HNOH + H2O2 (B&D #61g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeO;O_rad/NonDeO +""", +) + +entry( + index = 713, + label = "H + H3NO-2 <=> H2 + H2NO-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (21.2129, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2OH + H = NH2O + H2 (B&D #61b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/NonDeN;H_rad +""", +) + +entry( + index = 714, + label = "H3NO-2 + O_rad <=> HO + H2NO-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.7e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (103.596, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2OH + O = NH2O + OH (B&D #61c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/NonDeN;O_atom_triplet +""", +) + +entry( + index = 715, + label = "OH_p23 + H3NO-2 <=> H2O + H2NO-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2OH + OH = NH2O + H2O (B&D #61d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/NonDeN;O_pri_rad +""", +) + +entry( + index = 716, + label = "H3NO-2 + CH3_p23 <=> CH4b + H2NO-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (820000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (73.8476, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2OH + CH3 = NH2O + CH4 (B&D #61e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/NonDeN;C_methyl +""", +) + +entry( + index = 717, + label = "NH2b + H3NO-2 <=> NH3_r + H2NO-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (7.90776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2OH + NH2 = NH2O + NH3 (B&D #61f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/NonDeN;NH2_rad +""", +) + +entry( + index = 718, + label = "HO2_r3 + H3NO-2 <=> H2O2 + H2NO-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (65.3541, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2OH + HO2 = NH2O + H2O2 (B&D #61g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: O/H/NonDeN;O_rad/NonDeO +""", +) + +entry( + index = 719, + label = "H + CH4N2 <=> H2 + CH3N2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (31.0034, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2NO + H = HNNO + H2 (B&D #62b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/OneDeN;H_rad +""", +) + +entry( + index = 720, + label = "CH4N2 + O_rad <=> HO + CH3N2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.6e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (40.0953, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2NO + O = HNNO + OH (B&D #62c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/OneDeN;O_atom_triplet +""", +) + +entry( + index = 721, + label = "OH_p23 + CH4N2 <=> H2O + CH3N2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-0.29288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2NO + OH = HNNO + H2O (B&D #62d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/OneDeN;O_pri_rad +""", +) + +entry( + index = 722, + label = "CH3_p23 + CH4N2 <=> CH4b + CH3N2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (30.0411, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2NO + CH3 = HNNO + CH4 (B&D #62e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/OneDeN;C_methyl +""", +) + +entry( + index = 723, + label = "NH2b + CH4N2 <=> NH3_r + CH3N2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.6e+06, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (18.9954, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2NO + NH2 = HNNO + NH3 (B&D #62f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/OneDeN;NH2_rad +""", +) + +entry( + index = 724, + label = "HO2_r3 + CH4N2 <=> H2O2 + CH3N2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (58000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (52.8439, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: NH2NO + HO2 = HNNO + H2O2 (B&D #62g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/OneDeN;O_rad/NonDeO +""", +) + +entry( + index = 725, + label = "HO2_r3 + N2H4 <=> H2O2 + H3N2-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (116000, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2NNHO + HO2 = HNNHO + H2O2 (B&D #63g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3s/H2/NonDeN;O_rad/NonDeO +""", +) + +entry( + index = 726, + label = "OH_p23 + C7H12 <=> H2O + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (688800, 'cm^3/(mol*s)'), + n = 2.38, + Ea = (-7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;O_pri_rad +""", +) + +entry( + index = 727, + label = "OH_p23 + C7H12-2 <=> H2O + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (556000, 'cm^3/(mol*s)'), + n = 2.38, + Ea = (-4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;O_pri_rad +""", +) + +entry( + index = 728, + label = "OH_p23 + C7H12-3 <=> H2O + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (168800, 'cm^3/(mol*s)'), + n = 2.38, + Ea = (-3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;O_pri_rad +""", +) + +entry( + index = 729, + label = "OH_p23 + C8H14 <=> H2O + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (113400, 'cm^3/(mol*s)'), + n = 2.38, + Ea = (-11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;O_pri_rad +""", +) + +entry( + index = 730, + label = "OH_p23 + C9H16 <=> H2O + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (275200, 'cm^3/(mol*s)'), + n = 2.38, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;O_pri_rad +""", +) + +entry( + index = 731, + label = "OH_p23 + C9H16-2 <=> H2O + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (302000, 'cm^3/(mol*s)'), + n = 2.38, + Ea = (-6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;O_pri_rad +""", +) + +entry( + index = 732, + label = "H + C7H12 <=> H2 + C7H11", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (22960, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;H_rad +""", +) + +entry( + index = 733, + label = "H + C7H12-2 <=> H2 + C7H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9040, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (34.7272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;H_rad +""", +) + +entry( + index = 734, + label = "H + C7H12-3 <=> H2 + C7H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6360, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (32.2168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;H_rad +""", +) + +entry( + index = 735, + label = "H + C8H14 <=> H2 + C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7680, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;H_rad +""", +) + +entry( + index = 736, + label = "H + C9H16 <=> H2 + C9H15", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (8880, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;H_rad +""", +) + +entry( + index = 737, + label = "H + C9H16-2 <=> H2 + C9H15-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8040, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (20.5016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;H_rad +""", +) + +entry( + index = 738, + label = "C3H6 + C7H11 <=> C7H12 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002442, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_1 +""", +) + +entry( + index = 739, + label = "C3H6 + C8H13 <=> C8H14 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001323, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3_5ring_adj5 +""", +) + +entry( + index = 740, + label = "C3H6 + C9H15 <=> C9H16 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000948, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_alpha6ring +""", +) + +entry( + index = 741, + label = "C3H6 + C9H15-2 <=> C9H16-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0002901, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (31.7984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_beta6ring +""", +) + +entry( + index = 742, + label = "C3H6 + C7H11-3 <=> C7H12-3 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001323, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_2 +""", +) + +entry( + index = 743, + label = "C3H6 + C7H11-2 <=> C7H12-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001323, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3_5ring_fused6 +""", +) + +entry( + index = 744, + label = "C5H8-2 + C7H11 <=> C7H12 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001628, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_1 +""", +) + +entry( + index = 745, + label = "C5H8-2 + C8H13 <=> C8H14 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000882, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3_5ring_adj5 +""", +) + +entry( + index = 746, + label = "C5H8-2 + C9H15 <=> C9H16 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000632, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_alpha6ring +""", +) + +entry( + index = 747, + label = "C5H8-2 + C9H15-2 <=> C9H16-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001934, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (31.7984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_beta6ring +""", +) + +entry( + index = 748, + label = "C5H8-2 + C7H11-2 <=> C7H12-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000882, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3_5ring_fused6 +""", +) + +entry( + index = 749, + label = "C5H8-2 + C7H11-3 <=> C7H12-3 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000882, 'cm^3/(mol*s)'), + n = 4.24, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Estimated value""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_2 +""", +) + +entry( + index = 750, + label = "H + C3H8O-2 <=> H2 + C3H7O-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.134e+07, 'cm^3/(mol*s)'), + n = 2.21, + Ea = (31.38, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs\H\Cs\O;H_rad +""", +) + +entry( + index = 751, + label = "H + C3H8O-3 <=> H2 + C3H7O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (414000, 'cm^3/(mol*s)'), + n = 2.34, + Ea = (11.2131, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2O;H_rad +""", +) + +entry( + index = 752, + label = "C3H8O-2 + CH3_p23 <=> CH4b + C3H7O-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (2.838, 'cm^3/(mol*s)'), + n = 3.6, + Ea = (46.2332, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs\H\Cs\O;C_methyl +""", +) + +entry( + index = 753, + label = "C3H8O-3 + CH3_p23 <=> CH4b + C3H7O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.389, 'cm^3/(mol*s)'), + n = 3.53, + Ea = (16.7778, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2O;C_methyl +""", +) + +entry( + index = 754, + label = "H + C4H8-4 <=> H2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (45000, 'cm^3/(mol*s)'), + n = 2.67, + Ea = (14.5603, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;H_rad +""", +) + +entry( + index = 755, + label = "CH3_p23 + C4H8-4 <=> CH4b + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.204, 'cm^3/(mol*s)'), + n = 3.99, + Ea = (26.2337, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_methyl +""", +) + +entry( + index = 756, + label = "H + C3H6 <=> H2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (3360, 'cm^3/(mol*s)'), + n = 3.14, + Ea = (17.9494, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""same as rule 3072. ref: doi: 10.1021/ie1005349""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;H_rad +""", +) + +entry( + index = 757, + label = "H + C4H8-2 <=> H2 + C4H7-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (6720, 'cm^3/(mol*s)'), + n = 3.14, + Ea = (17.9494, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;H_rad +""", +) + +entry( + index = 758, + label = "CH3_p23 + C3H6 <=> CH4b + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.072, 'cm^3/(mol*s)'), + n = 4.25, + Ea = (31.5055, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""same as rule 3072. ref: doi: 10.1021/ie1005349""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;C_methyl +""", +) + +entry( + index = 759, + label = "CH3_p23 + C4H8-2 <=> CH4b + C4H7-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.144, 'cm^3/(mol*s)'), + n = 4.25, + Ea = (31.5055, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;C_methyl +""", +) + +entry( + index = 760, + label = "H + C4H8 <=> H2 + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (5028, 'cm^3/(mol*s)'), + n = 3.18, + Ea = (18.2841, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;H_rad +""", +) + +entry( + index = 761, + label = "CH3_p23 + C4H8 <=> CH4b + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.1188, 'cm^3/(mol*s)'), + n = 4.26, + Ea = (31.5892, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;C_methyl +""", +) + +entry( + index = 762, + label = "C3H6-2 + C2H5 <=> C2H6 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00128, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (70.5004, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cs +""", +) + +entry( + index = 763, + label = "C3H6-2 + C3H7 <=> C3H8 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00148, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.5383, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/NonDeC +""", +) + +entry( + index = 764, + label = "C3H6-2 + C4H9-4 <=> iC4H10b + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00148, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.0196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/Cs3 +""", +) + +entry( + index = 765, + label = "OH_p23 + C2H6O <=> H2O + C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.32e+06, 'cm^3/(mol*s)'), + n = 2.002, + Ea = (-0.472792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsO;O_pri_rad +""", +) + +entry( + index = 766, + label = "OH_p23 + C4H10O-10 <=> H2O + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (34760, 'cm^3/(mol*s)'), + n = 2.458, + Ea = (-0.64852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;O_pri_rad +""", +) + +entry( + index = 767, + label = "H + CH4O-2 <=> H2 + CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.293, 'cm^3/(mol*s)'), + n = 4.14, + Ea = (20.0832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, + longDesc = +u""" +Converted to training reaction from rate rule: O/H/NonDeC;H_rad +""", +) + +entry( + index = 768, + label = "H + C2H6O <=> H2 + C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5220, 'cm^3/(mol*s)'), + n = 3.04, + Ea = (10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsO;H_rad +""", +) + +entry( + index = 769, + label = "H + C4H10O-10 <=> H2 + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5760, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;H_rad +""", +) + +entry( + index = 770, + label = "H + C2H6 <=> H2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (6180, 'cm^3/(mol*s)'), + n = 3.24, + Ea = (29.7064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;H_rad +""", +) + +entry( + index = 771, + label = "CH3_p23 + C2H6 <=> CH4b + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (4.488e-05, 'cm^3/(mol*s)'), + n = 4.99, + Ea = (33.472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_methyl +""", +) + +entry( + index = 772, + label = "C4H10O-10 + CH3_p23 <=> CH4b + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0146, 'cm^3/(mol*s)'), + n = 4.47, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;C_methyl +""", +) + +entry( + index = 773, + label = "C5H12O + CH3_p23 <=> CH4b + C5H11O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0719, 'cm^3/(mol*s)'), + n = 3.96, + Ea = (32.175, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = +u""" +Value for ipentanol, x3 lower mainly because of gamma O restricting rotation of abstracting methyl + +Converted to training reaction from rate rule: C/H/Cs2/Cs\Cs|O;C_methyl +""", +) + +entry( + index = 774, + label = "C2H6O + CH3_p23 <=> CH4b + C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00248, 'cm^3/(mol*s)'), + n = 4.44, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsO;C_methyl +""", +) + +entry( + index = 775, + label = "C2H3 + C2H6 <=> C2H4 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.00108, 'cm^3/(mol*s)'), + n = 4.55, + Ea = (14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_Cd\H2_pri_rad +""", +) + +entry( + index = 776, + label = "C2H3 + C2H6O <=> C2H4 + C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.052, 'cm^3/(mol*s)'), + n = 3.9, + Ea = (3.59824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsO;Cd_Cd\H2_pri_rad +""", +) + +entry( + index = 777, + label = "C4H10O-10 + O_rad <=> HO + C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (78000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (27.5672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""iso-butane + O = OH + tert-C4H9""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;O_atom_triplet +""", +) + +entry( + index = 778, + label = "C4H10O-11 + O_rad <=> HO + C4H9O-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (145000, 'cm^3/(mol*s)'), + n = 2.47, + Ea = (30.9286, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""C2H5OH+O=OH+CH3CHOH""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;O_atom_triplet +""", +) + +entry( + index = 779, + label = "H2O2 + C2H5 <=> C2H6 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3, 'cm^3/(mol*s)'), + n = 3.28, + Ea = (4.3932, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", + longDesc = +u""" +Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs +""", +) + +entry( + index = 780, + label = "H2O2 + C4H9O-10 <=> C4H10O-10 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.91, 'cm^3/(mol*s)'), + n = 3.31, + Ea = (10.6746, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", + longDesc = +u""" +Converted to training reaction from rate rule: H2O2;C_rad/Cs2/Cs\O +""", +) + +entry( + index = 781, + label = "H2O2 + C2H5O <=> C2H6O + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (57, 'cm^3/(mol*s)'), + n = 3.04, + Ea = (7.3132, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", + longDesc = +u""" +Converted to training reaction from rate rule: H2O2;C_rad/H/CsO +""", +) + +entry( + index = 782, + label = "C3H8O-4 + O_rad <=> HO + C3H7O-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (169, 'cm^3/(mol*s)'), + n = 3.43, + Ea = (62.3897, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/Cs/Cs\O;O_atom_triplet +""", +) + +entry( + index = 783, + label = "OH_p23 + C3H8O-4 <=> H2O + C3H7O-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (28.7, 'cm^3/(mol*s)'), + n = 3.42, + Ea = (-5.25092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", + longDesc = +u""" +Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +doi: 10.1021/jp310910f + +Converted to training reaction from rate rule: C/H2/Cs/Cs\O;O_pri_rad +""", +) + +entry( + index = 784, + label = "OH_p23 + C4H10O-2 <=> H2O + C4H9O-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (26, 'cm^3/(mol*s)'), + n = 3.44, + Ea = (-10.2173, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", + longDesc = +u""" +Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +doi: 10.1021/jp310910f + +Converted to training reaction from rate rule: C/H2/Cs/Cs\Cs|O;O_pri_rad +""", +) + +entry( + index = 785, + label = "C4H10O-2 + O_rad <=> HO + C4H9O-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (169, 'cm^3/(mol*s)'), + n = 3.43, + Ea = (57.4045, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/Cs/Cs\Cs|O;O_atom_triplet +""", +) + +entry( + index = 786, + label = "H2 + CH3_p23 <=> CH4b + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0224, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.463, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_methyl +""", +) + +entry( + index = 787, + label = "H2 + C2H5 <=> C2H6 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00384, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H2/Cs +""", +) + +entry( + index = 788, + label = "H2 + C3H7 <=> C3H8 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00542, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.4216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H/NonDeC +""", +) + +entry( + index = 789, + label = "H2 + C4H9-4 <=> iC4H10b + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00664, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.4216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/Cs3 +""", +) + +entry( + index = 790, + label = "H2 + C3H5 <=> C3H6 + H", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1212, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (98.7424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H2/Cd +""", +) + +entry( + index = 791, + label = "H2 + C4H7-4 <=> C4H8-4 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0458, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (92.8848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H/CdCs +""", +) + +entry( + index = 792, + label = "H2 + C5H9-5 <=> C5H10-3 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0087, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (94.9768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/CdCs2 +""", +) + +entry( + index = 793, + label = "H2 + C5H7-2 <=> C5H8-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1828, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (127.612, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H/CdCd +""", +) + +entry( + index = 794, + label = "H2 + C6H9 <=> C6H10 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (129.286, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/CdCdCs +""", +) + +entry( + index = 795, + label = "H2 + C3H3-2 <=> C3H4 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.031, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (93.7216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H2/Ct +""", +) + +entry( + index = 796, + label = "H2 + C4H5-5 <=> C4H6 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01242, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (80.8767, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H/CtCs +""", +) + +entry( + index = 797, + label = "H2 + C5H7-3 <=> C5H8 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0057, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (79.496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/CtCs2 +""", +) + +entry( + index = 798, + label = "H2 + C5H3 <=> C5H4 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0556, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (103.345, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H/CtCt +""", +) + +entry( + index = 799, + label = "H2 + C6H5-2 <=> C6H6-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00272, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (107.947, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/CtCtCs +""", +) + +entry( + index = 800, + label = "H2 + C7H7 <=> C7H8 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0562, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (87.9142, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H2/Cb +""", +) + +entry( + index = 801, + label = "H2 + C8H9 <=> C8H10 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.029, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (79.9144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H/CbCs +""", +) + +entry( + index = 802, + label = "H2 + C9H11 <=> C9H12 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00173, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (78.5755, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/CbCs2 +""", +) + +entry( + index = 803, + label = "H2 + C3H5-2 <=> C3H6-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01664, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;Cd_rad/NonDeC +""", +) + +entry( + index = 804, + label = "H2 + C4H5-3 <=> C4H6-4 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01114, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;Cd_rad/Cd +""", +) + +entry( + index = 805, + label = "H2 + C3H3 <=> C3H4-1 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0686, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.4752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;Cd_Cdd_rad/H +""", +) + +entry( + index = 806, + label = "H2 + C4H3 <=> C4H4 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00262, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;Cd_rad/Ct +""", +) + +entry( + index = 807, + label = "H2 + CH3S-2 <=> CH3SH_r2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00896, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.0778, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H2/S +""", +) + +entry( + index = 808, + label = "H2 + C2H5S <=> C2H6S + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0306, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.1953, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H/CsS +""", +) + +entry( + index = 809, + label = "H2 + C3H7S <=> C3H8S + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0216, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.1368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/Cs2S +""", +) + +entry( + index = 810, + label = "H2 + C2H3S-2 <=> C2H4S-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0732, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (99.9976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H2/CS +""", +) + +entry( + index = 811, + label = "H2 + C3H5S <=> C3H6S + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1388, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (112.131, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H/CSCs +""", +) + +entry( + index = 812, + label = "H2 + C4H7S <=> C4H8S + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.078, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (122.173, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/CSCs2 +""", +) + +entry( + index = 813, + label = "H2 + C2H3S-3 <=> C2H4S-3 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0576, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;Cd_rad/NonDeS +""", +) + +entry( + index = 814, + label = "H2 + C3H3S <=> C3H4S + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0964, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (76.9856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;Cd_rad/CS +""", +) + +entry( + index = 815, + label = "H2 + C3H5S-2 <=> C3H6S-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1448, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (103.554, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H/CdS +""", +) + +entry( + index = 816, + label = "H2 + C4H7S-2 <=> C4H8S-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0226, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (100.416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/CdCsS +""", +) + +entry( + index = 817, + label = "H2 + C2H3S2 <=> C2H4S2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.138, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (151.544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H/CSS +""", +) + +entry( + index = 818, + label = "H2 + C3H5S2 <=> C3H6S2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.368, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (150.289, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/CSCsS +""", +) + +entry( + index = 819, + label = "H2 + C3H3S-2 <=> C3H4S-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0734, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (92.4664, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H/CtS +""", +) + +entry( + index = 820, + label = "H2 + C4H5S <=> C4H6S + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0352, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (95.8136, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/CtCsS +""", +) + +entry( + index = 821, + label = "H2 + C7H7S <=> C7H8S + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0346, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (91.0438, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/H/CbS +""", +) + +entry( + index = 822, + label = "H2 + C8H9S <=> C8H10S + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01526, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (87.4456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;C_rad/CbCsS +""", +) + +entry( + index = 823, + label = "H2 + CHS <=> CH2S + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0832, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.0864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;CS_pri_rad +""", +) + +entry( + index = 824, + label = "H2 + C2H3S <=> C2H4S + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0646, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.8312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;CS_rad/Cs +""", +) + +entry( + index = 825, + label = "H2 + CHS2 <=> CH2S2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0992, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (70.7096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;CS_rad/S +""", +) + +entry( + index = 826, + label = "H2 + C3H3S-3 <=> C3H4S-3 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0348, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.9648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;CS_rad/Cd +""", +) + +entry( + index = 827, + label = "H2 + C3HS <=> C3H2S + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0974, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (1.29704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: H2;CS_rad/Ct +""", +) + +entry( + index = 828, + label = "H + CH4b <=> H2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.876, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;H_rad +""", +) + +entry( + index = 829, + label = "CH4b + C4H9-4 <=> iC4H10b + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00616, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.7184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/Cs3 +""", +) + +entry( + index = 830, + label = "C3H5 + CH4b <=> C3H6 + CH3_p23", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.112, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (96.6504, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H2/Cd +""", +) + +entry( + index = 831, + label = "C4H7-4 + CH4b <=> C4H8-4 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0424, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (104.182, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CdCs +""", +) + +entry( + index = 832, + label = "C5H9-5 + CH4b <=> C5H10-3 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00804, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (105.855, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/CdCs2 +""", +) + +entry( + index = 833, + label = "C5H7-2 + CH4b <=> C5H8-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1692, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (138.49, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CdCd +""", +) + +entry( + index = 834, + label = "C6H9 + CH4b <=> C6H10 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00924, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (140.582, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/CdCdCs +""", +) + +entry( + index = 835, + label = "C3H3-2 + CH4b <=> C3H4 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.02864, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (80.7512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H2/Ct +""", +) + +entry( + index = 836, + label = "C4H5-5 + CH4b <=> C4H6 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01148, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (87.4456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CtCs +""", +) + +entry( + index = 837, + label = "C5H7-3 + CH4b <=> C5H8 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00528, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (90.7928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/CtCs2 +""", +) + +entry( + index = 838, + label = "C5H3 + CH4b <=> C5H4 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0512, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (114.642, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CtCt +""", +) + +entry( + index = 839, + label = "C6H5-2 + CH4b <=> C6H6-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.002524, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (118.826, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/CtCtCs +""", +) + +entry( + index = 840, + label = "C7H7 + CH4b <=> C7H8 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.052, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (87.864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H2/Cb +""", +) + +entry( + index = 841, + label = "C8H9 + CH4b <=> C8H10 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.02676, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (91.2112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CbCs +""", +) + +entry( + index = 842, + label = "C9H11 + CH4b <=> C9H12 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0016, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (89.5376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/CbCs2 +""", +) + +entry( + index = 843, + label = "C2H3 + CH4b <=> C2H4 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.02236, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;Cd_pri_rad +""", +) + +entry( + index = 844, + label = "C3H5-2 + CH4b <=> C3H6-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0154, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;Cd_rad/NonDeC +""", +) + +entry( + index = 845, + label = "C4H5-3 + CH4b <=> C4H6-4 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01032, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.0656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;Cd_rad/Cd +""", +) + +entry( + index = 846, + label = "C3H3 + CH4b <=> C3H4-1 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0636, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (85.772, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;Cd_Cdd_rad/H +""", +) + +entry( + index = 847, + label = "CH3S-2 + CH4b <=> CH3SH_r2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00828, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (65.2704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H2/S +""", +) + +entry( + index = 848, + label = "C4H3 + CH4b <=> C4H4 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00242, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;Cd_rad/Ct +""", +) + +entry( + index = 849, + label = "C2H5S + CH4b <=> C2H6S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.02832, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (65.2704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CsS +""", +) + +entry( + index = 850, + label = "C3H7S + CH4b <=> C3H8S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.02004, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.4336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/Cs2S +""", +) + +entry( + index = 851, + label = "C2H3S-2 + CH4b <=> C2H4S-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0676, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (111.294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H2/CS +""", +) + +entry( + index = 852, + label = "C3H5S + CH4b <=> C3H6S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1284, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (123.428, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CSCs +""", +) + +entry( + index = 853, + label = "C4H7S + CH4b <=> C4H8S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0724, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (133.47, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/CSCs2 +""", +) + +entry( + index = 854, + label = "C2H3S-3 + CH4b <=> C2H4S-3 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0532, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.6352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;Cd_rad/NonDeS +""", +) + +entry( + index = 855, + label = "C3H3S + CH4b <=> C3H4S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0892, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (87.864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;Cd_rad/CS +""", +) + +entry( + index = 856, + label = "C3H5S-2 + CH4b <=> C3H6S-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.134, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (111.713, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CdS +""", +) + +entry( + index = 857, + label = "C4H7S-2 + CH4b <=> C4H8S-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.021, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (111.713, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/CdCsS +""", +) + +entry( + index = 858, + label = "C2H3S2 + CH4b <=> C2H4S2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.052, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (151.461, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CSS +""", +) + +entry( + index = 859, + label = "C3H5S2 + CH4b <=> C3H6S2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.3412, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (157.318, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/CSCsS +""", +) + +entry( + index = 860, + label = "C3H3S-2 + CH4b <=> C3H4S-2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.068, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (103.345, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CtS +""", +) + +entry( + index = 861, + label = "C4H5S + CH4b <=> C4H6S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0326, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (106.692, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/CtCsS +""", +) + +entry( + index = 862, + label = "C7H7S + CH4b <=> C7H8S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.03212, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (102.09, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/H/CbS +""", +) + +entry( + index = 863, + label = "C8H9S + CH4b <=> C8H10S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01412, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (98.324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;C_rad/CbCsS +""", +) + +entry( + index = 864, + label = "CHS + CH4b <=> CH2S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0768, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.9648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;CS_pri_rad +""", +) + +entry( + index = 865, + label = "CH4b + C2H3S <=> C2H4S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;CS_rad/Cs +""", +) + +entry( + index = 866, + label = "CHS2 + CH4b <=> CH2S2 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0916, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.0064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;CS_rad/S +""", +) + +entry( + index = 867, + label = "C3H3S-3 + CH4b <=> C3H4S-3 + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.03224, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.8432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;CS_rad/Cd +""", +) + +entry( + index = 868, + label = "C3HS + CH4b <=> C3H2S + CH3_p23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.09, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (98.324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_methane;CS_rad/Ct +""", +) + +entry( + index = 869, + label = "C3H7 + C2H6 <=> C3H8 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.00636, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.4216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/NonDeC +""", +) + +entry( + index = 870, + label = "C4H9-4 + C2H6 <=> iC4H10b + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.00636, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/Cs3 +""", +) + +entry( + index = 871, + label = "C3H5 + C2H6 <=> C3H6 + C2H5", + degeneracy = 12.0, + kinetics = Arrhenius( + A = (0.1752, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.4248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cd +""", +) + +entry( + index = 872, + label = "C4H7-4 + C2H6 <=> C4H8-4 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.054, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (89.1192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdCs +""", +) + +entry( + index = 873, + label = "C5H9-5 + C2H6 <=> C5H10-3 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.0084, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (90.3744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCs2 +""", +) + +entry( + index = 874, + label = "C5H7-2 + C2H6 <=> C5H8-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.2166, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (119.662, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdCd +""", +) + +entry( + index = 875, + label = "C6H9 + C2H6 <=> C6H10 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.00966, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (120.918, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCdCs +""", +) + +entry( + index = 876, + label = "C3H3-2 + C2H6 <=> C3H4 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.04464, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.5256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Ct +""", +) + +entry( + index = 877, + label = "C4H5-5 + C2H6 <=> C4H6 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.01464, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.3832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtCs +""", +) + +entry( + index = 878, + label = "C5H7-3 + C2H6 <=> C5H8 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.00549, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (75.312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCs2 +""", +) + +entry( + index = 879, + label = "C5H3 + C2H6 <=> C5H4 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.066, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (95.8136, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtCt +""", +) + +entry( + index = 880, + label = "C6H5-2 + C2H6 <=> C6H6-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.00264, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (99.5792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCtCs +""", +) + +entry( + index = 881, + label = "C7H7 + C2H6 <=> C7H8 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.081, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (73.6384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cb +""", +) + +entry( + index = 882, + label = "C8H9 + C2H6 <=> C8H10 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.03408, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (76.1488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CbCs +""", +) + +entry( + index = 883, + label = "C9H11 + C2H6 <=> C9H12 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.001668, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.0568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CbCs2 +""", +) + +entry( + index = 884, + label = "C2H3 + C2H6 <=> C2H4 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.04248, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_pri_rad +""", +) + +entry( + index = 885, + label = "C3H5-2 + C2H6 <=> C3H6-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.02388, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/NonDeC +""", +) + +entry( + index = 886, + label = "C4H5-3 + C2H6 <=> C4H6-4 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.01962, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/Cd +""", +) + +entry( + index = 887, + label = "C4H3 + C2H6 <=> C4H4 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.004602, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.7272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/Ct +""", +) + +entry( + index = 888, + label = "CH3S-2 + C2H6 <=> CH3SH_r2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.01518, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.3, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/S +""", +) + +entry( + index = 889, + label = "C3H3 + C2H6 <=> C3H4-1 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.099, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_Cdd_rad/H +""", +) + +entry( + index = 890, + label = "C2H5S + C2H6 <=> C2H6S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.04236, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.8816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CsS +""", +) + +entry( + index = 891, + label = "C3H7S + C2H6 <=> C3H8S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.02448, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/Cs2S +""", +) + +entry( + index = 892, + label = "C2H3S-2 + C2H6 <=> C2H4S-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.0882, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (94.5584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/CS +""", +) + +entry( + index = 893, + label = "C3H5S + C2H6 <=> C3H6S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.1362, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (106.274, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CSCs +""", +) + +entry( + index = 894, + label = "C4H7S + C2H6 <=> C4H8S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.0624, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (115.478, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CSCs2 +""", +) + +entry( + index = 895, + label = "C2H3S-3 + C2H6 <=> C2H4S-3 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.069, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/NonDeS +""", +) + +entry( + index = 896, + label = "C3H3S + C2H6 <=> C3H4S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.1698, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (78.2408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/CS +""", +) + +entry( + index = 897, + label = "C3H5S-2 + C2H6 <=> C3H6S-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.2016, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (94.5584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdS +""", +) + +entry( + index = 898, + label = "C4H7S-2 + C2H6 <=> C4H8S-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.0258, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (93.7216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCsS +""", +) + +entry( + index = 899, + label = "C2H3S2 + C2H6 <=> C2H4S2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.32, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (131.796, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CSS +""", +) + +entry( + index = 900, + label = "C3H5S2 + C2H6 <=> C3H6S2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.3492, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (136.817, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CSCsS +""", +) + +entry( + index = 901, + label = "C3H3S-2 + C2H6 <=> C3H4S-2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.102, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (86.1904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtS +""", +) + +entry( + index = 902, + label = "C4H5S + C2H6 <=> C4H6S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.04002, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (88.7008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCsS +""", +) + +entry( + index = 903, + label = "C7H7S + C2H6 <=> C7H8S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.04824, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (84.9352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CbS +""", +) + +entry( + index = 904, + label = "C8H9S + C2H6 <=> C8H10S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.01734, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (80.3328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;C_rad/CbCsS +""", +) + +entry( + index = 905, + label = "CHS + C2H6 <=> CH2S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.1464, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;CS_pri_rad +""", +) + +entry( + index = 906, + label = "C2H3S + C2H6 <=> C2H4S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.093, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Cs +""", +) + +entry( + index = 907, + label = "CHS2 + C2H6 <=> CH2S2 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.168, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.036, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;CS_rad/S +""", +) + +entry( + index = 908, + label = "C3H3S-3 + C2H6 <=> C3H4S-3 + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.0612, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (73.22, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Cd +""", +) + +entry( + index = 909, + label = "C3HS + C2H6 <=> C3H2S + C2H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.1716, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (88.7008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Ct +""", +) + +entry( + index = 910, + label = "H + C3H8 <=> H2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.678, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;H_rad +""", +) + +entry( + index = 911, + label = "CH3_p23 + C3H8 <=> CH4b + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01606, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.6562, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_methyl +""", +) + +entry( + index = 912, + label = "C2H5 + C3H8 <=> C2H6 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00184, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cs +""", +) + +entry( + index = 913, + label = "C4H9-4 + C3H8 <=> iC4H10b + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001416, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/Cs3 +""", +) + +entry( + index = 914, + label = "C3H5 + C3H8 <=> C3H6 + C3H7", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0584, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.4544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cd +""", +) + +entry( + index = 915, + label = "C4H7-4 + C3H8 <=> C4H8-4 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01476, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (75.312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdCs +""", +) + +entry( + index = 916, + label = "C5H9-5 + C3H8 <=> C5H10-3 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00187, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (75.7304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCs2 +""", +) + +entry( + index = 917, + label = "C5H7-2 + C3H8 <=> C5H8-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0594, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (102.508, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdCd +""", +) + +entry( + index = 918, + label = "C6H9 + C3H8 <=> C6H10 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00216, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (102.926, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCdCs +""", +) + +entry( + index = 919, + label = "C3H3-2 + C3H8 <=> C3H4 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01494, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.9149, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Ct +""", +) + +entry( + index = 920, + label = "C4H5-5 + C3H8 <=> C4H6 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.004, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtCs +""", +) + +entry( + index = 921, + label = "C5H7-3 + C3H8 <=> C5H8 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001226, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCs2 +""", +) + +entry( + index = 922, + label = "C5H3 + C3H8 <=> C5H4 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01804, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (78.2408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtCt +""", +) + +entry( + index = 923, + label = "C6H5-2 + C3H8 <=> C6H6-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000592, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (81.1696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCtCs +""", +) + +entry( + index = 924, + label = "C7H7 + C3H8 <=> C7H8 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0272, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cb +""", +) + +entry( + index = 925, + label = "C8H9 + C3H8 <=> C8H10 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00932, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.76, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CbCs +""", +) + +entry( + index = 926, + label = "C9H11 + C3H8 <=> C9H12 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000372, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.4128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CbCs2 +""", +) + +entry( + index = 927, + label = "C3H5-2 + C3H8 <=> C3H6-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00796, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (7.9496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/NonDeC +""", +) + +entry( + index = 928, + label = "C4H5-3 + C3H8 <=> C4H6-4 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.008, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/Cd +""", +) + +entry( + index = 929, + label = "C6H5 + C3H8 <=> C6H6 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.022, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;Cb_rad +""", +) + +entry( + index = 930, + label = "C4H3 + C3H8 <=> C4H4 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001878, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/Ct +""", +) + +entry( + index = 931, + label = "CH3S-2 + C3H8 <=> CH3SH_r2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00596, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.0032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/S +""", +) + +entry( + index = 932, + label = "C2H5S + C3H8 <=> C2H6S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01362, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (39.748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CsS +""", +) + +entry( + index = 933, + label = "C3H3 + C3H8 <=> C3H4-1 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0332, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;Cd_Cdd_rad/H +""", +) + +entry( + index = 934, + label = "C3H7S + C3H8 <=> C3H8S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00642, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.2376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/Cs2S +""", +) + +entry( + index = 935, + label = "C2H3S-2 + C3H8 <=> C2H4S-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0246, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (79.496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/CS +""", +) + +entry( + index = 936, + label = "C3H5S + C3H8 <=> C3H6S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.031, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (90.3744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CSCs +""", +) + +entry( + index = 937, + label = "C4H7S + C3H8 <=> C4H8S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01164, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (99.1608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CSCs2 +""", +) + +entry( + index = 938, + label = "C2H3S-3 + C3H8 <=> C2H4S-3 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0193, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/NonDeS +""", +) + +entry( + index = 939, + label = "C3H3S + C3H8 <=> C3H4S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0692, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.8728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/CS +""", +) + +entry( + index = 940, + label = "C3H5S-2 + C3H8 <=> C3H6S-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.065, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (78.6592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdS +""", +) + +entry( + index = 941, + label = "C4H7S-2 + C3H8 <=> C4H8S-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0068, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (76.9856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCsS +""", +) + +entry( + index = 942, + label = "C2H3S2 + C3H8 <=> C2H4S2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.354, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (117.738, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CSS +""", +) + +entry( + index = 943, + label = "C3H5S2 + C3H8 <=> C3H6S2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0766, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (117.989, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CSCsS +""", +) + +entry( + index = 944, + label = "C3H3S-2 + C3H8 <=> C3H4S-2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.033, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (70.2912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtS +""", +) + +entry( + index = 945, + label = "C4H5S + C3H8 <=> C4H6S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01056, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.9648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCsS +""", +) + +entry( + index = 946, + label = "C7H7S + C3H8 <=> C7H8S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01556, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.036, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CbS +""", +) + +entry( + index = 947, + label = "C8H9S + C3H8 <=> C8H10S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00458, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (63.5968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CbCsS +""", +) + +entry( + index = 948, + label = "CHS + C3H8 <=> CH2S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0596, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.9736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;CS_pri_rad +""", +) + +entry( + index = 949, + label = "C2H3S + C3H8 <=> C2H4S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.031, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.4632, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Cs +""", +) + +entry( + index = 950, + label = "CHS2 + C3H8 <=> CH2S2 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.066, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.7392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/S +""", +) + +entry( + index = 951, + label = "C3H3S-3 + C3H8 <=> C3H4S-3 + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.025, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Cd +""", +) + +entry( + index = 952, + label = "C3HS + C3H8 <=> C3H2S + C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.07, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (80.3328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Ct +""", +) + +entry( + index = 953, + label = "H + iC4H10b <=> H2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.476, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;H_rad +""", +) + +entry( + index = 954, + label = "CH3_p23 + iC4H10b <=> CH4b + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0113, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.175, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_methyl +""", +) + +entry( + index = 955, + label = "C2H5 + iC4H10b <=> C2H6 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00106, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.92, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cs +""", +) + +entry( + index = 956, + label = "C3H7 + iC4H10b <=> C3H8 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000811, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/NonDeC +""", +) + +entry( + index = 957, + label = "C3H5 + iC4H10b <=> C3H6 + C4H9-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0338, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.4544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cd +""", +) + +entry( + index = 958, + label = "C4H7-4 + iC4H10b <=> C4H8-4 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00695, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdCs +""", +) + +entry( + index = 959, + label = "C5H9-5 + iC4H10b <=> C5H10-3 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000719, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCs2 +""", +) + +entry( + index = 960, + label = "C5H7-2 + iC4H10b <=> C5H8-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0281, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (95.7718, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdCd +""", +) + +entry( + index = 961, + label = "C6H9 + iC4H10b <=> C6H10 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000837, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (85.3536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCdCs +""", +) + +entry( + index = 962, + label = "C3H3-2 + iC4H10b <=> C3H4 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00862, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.4336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Ct +""", +) + +entry( + index = 963, + label = "C4H5-5 + iC4H10b <=> C4H6 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00189, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.5887, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtCs +""", +) + +entry( + index = 964, + label = "C5H7-3 + iC4H10b <=> C5H8 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000471, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.4549, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCs2 +""", +) + +entry( + index = 965, + label = "C5H3 + iC4H10b <=> C5H4 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00854, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.5048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtCt +""", +) + +entry( + index = 966, + label = "C6H5-2 + iC4H10b <=> C6H6-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000229, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (63.5968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCtCs +""", +) + +entry( + index = 967, + label = "C7H7 + iC4H10b <=> C7H8 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0157, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.6262, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cb +""", +) + +entry( + index = 968, + label = "C8H9 + iC4H10b <=> C8H10 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00439, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CbCs +""", +) + +entry( + index = 969, + label = "C9H11 + iC4H10b <=> C9H12 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000143, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.2875, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CbCs2 +""", +) + +entry( + index = 970, + label = "C3H5-2 + iC4H10b <=> C3H6-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00457, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-0.4184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/NonDeC +""", +) + +entry( + index = 971, + label = "C4H5-3 + iC4H10b <=> C4H6-4 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00562, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/Cd +""", +) + +entry( + index = 972, + label = "C6H5 + iC4H10b <=> C6H6 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0155, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;Cb_rad +""", +) + +entry( + index = 973, + label = "C4H3 + iC4H10b <=> C4H4 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00132, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/Ct +""", +) + +entry( + index = 974, + label = "CH3S-2 + iC4H10b <=> CH3SH_r2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00404, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (39.7898, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/S +""", +) + +entry( + index = 975, + label = "C2H5S + iC4H10b <=> C2H6S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00753, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CsS +""", +) + +entry( + index = 976, + label = "C3H7S + iC4H10b <=> C3H8S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0029, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/Cs2S +""", +) + +entry( + index = 977, + label = "C3H3 + iC4H10b <=> C3H4-1 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0191, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;Cd_Cdd_rad/H +""", +) + +entry( + index = 978, + label = "C2H3S-2 + iC4H10b <=> C2H4S-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0118, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/CS +""", +) + +entry( + index = 979, + label = "C3H5S + iC4H10b <=> C3H6S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0122, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.8936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CSCs +""", +) + +entry( + index = 980, + label = "C4H7S + iC4H10b <=> C4H8S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00373, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.8432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CSCs2 +""", +) + +entry( + index = 981, + label = "C2H3S-3 + iC4H10b <=> C2H4S-3 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00927, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/NonDeS +""", +) + +entry( + index = 982, + label = "C3H3S + iC4H10b <=> C3H4S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0487, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/CS +""", +) + +entry( + index = 983, + label = "C3H5S-2 + iC4H10b <=> C3H6S-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0361, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.266, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdS +""", +) + +entry( + index = 984, + label = "C4H7S-2 + iC4H10b <=> C4H8S-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00308, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.7891, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCsS +""", +) + +entry( + index = 985, + label = "C2H3S2 + iC4H10b <=> C2H4S2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.164, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (122.256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CSS +""", +) + +entry( + index = 986, + label = "C3H5S2 + iC4H10b <=> C3H6S2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.029, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (121.001, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CSCsS +""", +) + +entry( + index = 987, + label = "C3H3S-2 + iC4H10b <=> C3H4S-2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0183, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.781, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtS +""", +) + +entry( + index = 988, + label = "C4H5S + iC4H10b <=> C4H6S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00479, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.0656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCsS +""", +) + +entry( + index = 989, + label = "C7H7S + iC4H10b <=> C7H8S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00865, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.7558, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CbS +""", +) + +entry( + index = 990, + label = "C8H9S + iC4H10b <=> C8H10S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00207, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.8774, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;C_rad/CbCsS +""", +) + +entry( + index = 991, + label = "CHS + iC4H10b <=> CH2S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0419, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;CS_pri_rad +""", +) + +entry( + index = 992, + label = "C2H3S + iC4H10b <=> C2H4S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0178, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Cs +""", +) + +entry( + index = 993, + label = "CHS2 + iC4H10b <=> CH2S2 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0448, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.8608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;CS_rad/S +""", +) + +entry( + index = 994, + label = "C3H3S-3 + iC4H10b <=> C3H4S-3 + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0176, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.3208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Cd +""", +) + +entry( + index = 995, + label = "C3HS + iC4H10b <=> C3H2S + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0492, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.3832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Ct +""", +) + +entry( + index = 996, + label = "H + C3H6 <=> H2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.2607, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;H_rad +""", +) + +entry( + index = 997, + label = "CH3_p23 + C3H6 <=> CH4b + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00618, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_methyl +""", +) + +entry( + index = 998, + label = "C3H6 + C2H5 <=> C2H6 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00087, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.92, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cs +""", +) + +entry( + index = 999, + label = "C3H6 + C3H7 <=> C3H8 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001008, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC +""", +) + +entry( + index = 1000, + label = "C3H6 + C4H9-4 <=> iC4H10b + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001014, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3 +""", +) + +entry( + index = 1001, + label = "C4H7-4 + C3H6 <=> C4H8-4 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002691, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.8312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdCs +""", +) + +entry( + index = 1002, + label = "C5H9-5 + C3H6 <=> C5H10-3 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00042, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.9024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCs2 +""", +) + +entry( + index = 1003, + label = "C3H6 + C5H7-2 <=> C5H8-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00339, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.4248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdCd +""", +) + +entry( + index = 1004, + label = "C6H9 + C3H6 <=> C6H10 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0001521, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (79.9144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCdCs +""", +) + +entry( + index = 1005, + label = "C3H3-2 + C3H6 <=> C3H4 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002217, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.0032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Ct +""", +) + +entry( + index = 1006, + label = "C4H5-5 + C3H6 <=> C4H6 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000729, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (42.6768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtCs +""", +) + +entry( + index = 1007, + label = "C5H7-3 + C3H6 <=> C5H8 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0002748, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCs2 +""", +) + +entry( + index = 1008, + label = "C5H3 + C3H6 <=> C5H4 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001032, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.1576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtCt +""", +) + +entry( + index = 1009, + label = "C6H5-2 + C3H6 <=> C6H6-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4.17e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.1576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCtCs +""", +) + +entry( + index = 1010, + label = "C3H6 + C7H7 <=> C7H8 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00402, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cb +""", +) + +entry( + index = 1011, + label = "C3H6 + C8H9 <=> C8H10 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001698, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.8608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CbCs +""", +) + +entry( + index = 1012, + label = "C3H6 + C9H11 <=> C9H12 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (8.34e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CbCs2 +""", +) + +entry( + index = 1013, + label = "C2H3 + C3H6 <=> C2H4 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00666, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (0.4184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;Cd_pri_rad +""", +) + +entry( + index = 1014, + label = "C3H5-2 + C3H6 <=> C3H6-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00378, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/NonDeC +""", +) + +entry( + index = 1015, + label = "C4H5-3 + C3H6 <=> C4H6-4 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00309, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.2168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/Cd +""", +) + +entry( + index = 1016, + label = "C3H6 + C6H5 <=> C6H6 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00849, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;Cb_rad +""", +) + +entry( + index = 1017, + label = "C4H3 + C3H6 <=> C4H4 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000723, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/Ct +""", +) + +entry( + index = 1018, + label = "CH3S-2 + C3H6 <=> CH3SH_r2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001956, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/S +""", +) + +entry( + index = 1019, + label = "C2H5S + C3H6 <=> C2H6S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00549, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CsS +""", +) + +entry( + index = 1020, + label = "C3H7S + C3H6 <=> C3H8S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00318, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.0832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs2S +""", +) + +entry( + index = 1021, + label = "C3H6 + C2H3S-2 <=> C2H4S-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00312, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/CS +""", +) + +entry( + index = 1022, + label = "C3H3 + C3H6 <=> C3H4-1 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00492, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (45.6056, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;Cd_Cdd_rad/H +""", +) + +entry( + index = 1023, + label = "C3H5S + C3H6 <=> C3H6S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00486, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (68.6176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CSCs +""", +) + +entry( + index = 1024, + label = "C4H7S + C3H6 <=> C4H8S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002241, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.0568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CSCs2 +""", +) + +entry( + index = 1025, + label = "C2H3S-3 + C3H6 <=> C2H4S-3 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002454, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/NonDeS +""", +) + +entry( + index = 1026, + label = "C3H3S + C3H6 <=> C3H4S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.02664, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.4336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/CS +""", +) + +entry( + index = 1027, + label = "C3H5S-2 + C3H6 <=> C3H6S-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00819, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.2496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdS +""", +) + +entry( + index = 1028, + label = "C4H7S-2 + C3H6 <=> C4H8S-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001053, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.6472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCsS +""", +) + +entry( + index = 1029, + label = "C2H3S2 + C3H6 <=> C2H4S2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0384, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (89.5376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CSS +""", +) + +entry( + index = 1030, + label = "C3H5S2 + C3H6 <=> C3H6S2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0102, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (90.3744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CSCsS +""", +) + +entry( + index = 1031, + label = "C3H3S-2 + C3H6 <=> C3H4S-2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00417, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.8816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtS +""", +) + +entry( + index = 1032, + label = "C4H5S + C3H6 <=> C4H6S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001638, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.6264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCsS +""", +) + +entry( + index = 1033, + label = "C7H7S + C3H6 <=> C7H8S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001965, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.6264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CbS +""", +) + +entry( + index = 1034, + label = "C8H9S + C3H6 <=> C8H10S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000708, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (42.2584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;C_rad/CbCsS +""", +) + +entry( + index = 1035, + label = "CHS + C3H6 <=> CH2S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.02295, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.5344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;CS_pri_rad +""", +) + +entry( + index = 1036, + label = "C3H6 + C2H3S <=> C2H4S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01464, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Cs +""", +) + +entry( + index = 1037, + label = "CHS2 + C3H6 <=> CH2S2 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.02166, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.8608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;CS_rad/S +""", +) + +entry( + index = 1038, + label = "C3H6 + C3H3S-3 <=> C3H4S-3 + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00963, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.4128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Cd +""", +) + +entry( + index = 1039, + label = "C3HS + C3H6 <=> C3H2S + C3H5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.02691, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.8936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Ct +""", +) + +entry( + index = 1040, + label = "C4H8-4 + C2H5 <=> C2H6 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001806, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cs +""", +) + +entry( + index = 1041, + label = "C4H8-4 + C3H7 <=> C3H8 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001706, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/NonDeC +""", +) + +entry( + index = 1042, + label = "C4H8-4 + C4H9-4 <=> iC4H10b + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001402, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (7.9496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/Cs3 +""", +) + +entry( + index = 1043, + label = "C3H5 + C4H8-4 <=> C3H6 + C4H7-4", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01808, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.8608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cd +""", +) + +entry( + index = 1044, + label = "C5H9-5 + C4H8-4 <=> C5H10-3 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000582, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (45.6056, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCs2 +""", +) + +entry( + index = 1045, + label = "C5H7-2 + C4H8-4 <=> C5H8-2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0058, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (67.7808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdCd +""", +) + +entry( + index = 1046, + label = "C6H9 + C4H8-4 <=> C6H10 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000212, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.4336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCdCs +""", +) + +entry( + index = 1047, + label = "C3H3-2 + C4H8-4 <=> C3H4 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00462, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.9616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Ct +""", +) + +entry( + index = 1048, + label = "C4H5-5 + C4H8-4 <=> C4H6 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001242, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.2168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtCs +""", +) + +entry( + index = 1049, + label = "C5H7-3 + C4H8-4 <=> C5H8 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000382, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.5432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCs2 +""", +) + +entry( + index = 1050, + label = "C5H3 + C4H8-4 <=> C5H4 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001762, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.932, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtCt +""", +) + +entry( + index = 1051, + label = "C6H5-2 + C4H8-4 <=> C6H6-2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.8e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCtCs +""", +) + +entry( + index = 1052, + label = "C4H8-4 + C7H7 <=> C7H8 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00838, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.0744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cb +""", +) + +entry( + index = 1053, + label = "C4H8-4 + C8H9 <=> C8H10 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00288, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CbCs +""", +) + +entry( + index = 1054, + label = "C4H8-4 + C9H11 <=> C9H12 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000116, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CbCs2 +""", +) + +entry( + index = 1055, + label = "C2H3 + C4H8-4 <=> C2H4 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01692, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;Cd_pri_rad +""", +) + +entry( + index = 1056, + label = "C3H5-2 + C4H8-4 <=> C3H6-2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00782, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/NonDeC +""", +) + +entry( + index = 1057, + label = "C4H5-3 + C4H8-4 <=> C4H6-4 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00782, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.7776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/Cd +""", +) + +entry( + index = 1058, + label = "C4H8-4 + C6H5 <=> C6H6 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0216, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;Cb_rad +""", +) + +entry( + index = 1059, + label = "C4H3 + C4H8-4 <=> C4H4 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001834, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/Ct +""", +) + +entry( + index = 1060, + label = "CH3S-2 + C4H8-4 <=> CH3SH_r2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00478, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/S +""", +) + +entry( + index = 1061, + label = "C2H5S + C4H8-4 <=> C2H6S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01096, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CsS +""", +) + +entry( + index = 1062, + label = "C3H7S + C4H8-4 <=> C3H8S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0052, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/Cs2S +""", +) + +entry( + index = 1063, + label = "C2H3S-2 + C4H8-4 <=> C2H4S-2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00542, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.5344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/CS +""", +) + +entry( + index = 1064, + label = "C3H5S + C4H8-4 <=> C3H6S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00688, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.6472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CSCs +""", +) + +entry( + index = 1065, + label = "C3H3 + C4H8-4 <=> C3H4-1 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01024, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;Cd_Cdd_rad/H +""", +) + +entry( + index = 1066, + label = "C4H8-4 + C4H7S <=> C4H8S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0026, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.2496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CSCs2 +""", +) + +entry( + index = 1067, + label = "C2H3S-3 + C4H8-4 <=> C2H4S-3 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00426, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/NonDeS +""", +) + +entry( + index = 1068, + label = "C3H3S + C4H8-4 <=> C3H4S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0676, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.9944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/CS +""", +) + +entry( + index = 1069, + label = "C3H5S-2 + C4H8-4 <=> C3H6S-2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01646, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.2792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdS +""", +) + +entry( + index = 1070, + label = "C4H7S-2 + C4H8-4 <=> C4H8S-2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00173, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCsS +""", +) + +entry( + index = 1071, + label = "C2H3S2 + C4H8-4 <=> C2H4S2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0642, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.0568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CSS +""", +) + +entry( + index = 1072, + label = "C3H5S2 + C4H8-4 <=> C3H6S2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01394, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.4752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CSCsS +""", +) + +entry( + index = 1073, + label = "C3H3S-2 + C4H8-4 <=> C3H4S-2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00836, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.9112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtS +""", +) + +entry( + index = 1074, + label = "C4H5S + C4H8-4 <=> C4H6S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00268, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.8192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCsS +""", +) + +entry( + index = 1075, + label = "C7H7S + C4H8-4 <=> C7H8S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00394, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CbS +""", +) + +entry( + index = 1076, + label = "C8H9S + C4H8-4 <=> C8H10S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001164, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CbCsS +""", +) + +entry( + index = 1077, + label = "CHS + C4H8-4 <=> CH2S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0584, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;CS_pri_rad +""", +) + +entry( + index = 1078, + label = "C4H8-4 + C2H3S <=> C2H4S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0304, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.8192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Cs +""", +) + +entry( + index = 1079, + label = "CHS2 + C4H8-4 <=> CH2S2 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.053, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.0744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/S +""", +) + +entry( + index = 1080, + label = "C3H3S-3 + C4H8-4 <=> C3H4S-3 + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0244, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.9736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Cd +""", +) + +entry( + index = 1081, + label = "C3HS + C4H8-4 <=> C3H2S + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0684, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.4544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Ct +""", +) + +entry( + index = 1082, + label = "H + C5H10-3 <=> H2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.248, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (0.4184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;H_rad +""", +) + +entry( + index = 1083, + label = "CH3_p23 + C5H10-3 <=> CH4b + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00587, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.2048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_methyl +""", +) + +entry( + index = 1084, + label = "C5H10-3 + C2H5 <=> C2H6 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000552, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.2048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cs +""", +) + +entry( + index = 1085, + label = "C5H10-3 + C3H7 <=> C3H8 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000426, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/NonDeC +""", +) + +entry( + index = 1086, + label = "C5H10-3 + C4H9-4 <=> iC4H10b + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000286, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/Cs3 +""", +) + +entry( + index = 1087, + label = "C5H10-3 + C3H5 <=> C3H6 + C5H9-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00556, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.2376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cd +""", +) + +entry( + index = 1088, + label = "C5H10-3 + C4H7-4 <=> C4H8-4 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00115, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.9112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdCs +""", +) + +entry( + index = 1089, + label = "C5H7-2 + C5H10-3 <=> C5H8-2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00146, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.9736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdCd +""", +) + +entry( + index = 1090, + label = "C6H9 + C5H10-3 <=> C6H10 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.37e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCdCs +""", +) + +entry( + index = 1091, + label = "C3H3-2 + C5H10-3 <=> C3H4 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00142, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Ct +""", +) + +entry( + index = 1092, + label = "C4H5-5 + C5H10-3 <=> C4H6 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000311, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtCs +""", +) + +entry( + index = 1093, + label = "C5H7-3 + C5H10-3 <=> C5H8 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.82e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCs2 +""", +) + +entry( + index = 1094, + label = "C5H3 + C5H10-3 <=> C5H4 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000444, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (29.7064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtCt +""", +) + +entry( + index = 1095, + label = "C6H5-2 + C5H10-3 <=> C6H6-2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.19e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCtCs +""", +) + +entry( + index = 1096, + label = "C5H10-3 + C7H7 <=> C7H8 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00258, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cb +""", +) + +entry( + index = 1097, + label = "C5H10-3 + C8H9 <=> C8H10 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000724, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.9408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CbCs +""", +) + +entry( + index = 1098, + label = "C5H10-3 + C9H11 <=> C9H12 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.37e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.4096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CbCs2 +""", +) + +entry( + index = 1099, + label = "C2H3 + C5H10-3 <=> C2H4 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00633, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_pri_rad +""", +) + +entry( + index = 1100, + label = "C3H5-2 + C5H10-3 <=> C3H6-2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00239, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/NonDeC +""", +) + +entry( + index = 1101, + label = "C4H5-3 + C5H10-3 <=> C4H6-4 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00292, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/Cd +""", +) + +entry( + index = 1102, + label = "C5H10-3 + C6H5 <=> C6H6 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00806, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cb_rad +""", +) + +entry( + index = 1103, + label = "C3H3 + C5H10-3 <=> C3H4-1 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00314, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_Cdd_rad/H +""", +) + +entry( + index = 1104, + label = "CH3S-2 + C5H10-3 <=> CH3SH_r2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00173, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/S +""", +) + +entry( + index = 1105, + label = "C2H5S + C5H10-3 <=> C2H6S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00323, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CsS +""", +) + +entry( + index = 1106, + label = "C3H7S + C5H10-3 <=> C3H8S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00125, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/Cs2S +""", +) + +entry( + index = 1107, + label = "C2H3S-2 + C5H10-3 <=> C2H4S-2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00139, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.8192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/CS +""", +) + +entry( + index = 1108, + label = "C3H5S + C5H10-3 <=> C3H6S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00144, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CSCs +""", +) + +entry( + index = 1109, + label = "C5H10-3 + C4H7S <=> C4H8S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000443, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.2792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CSCs2 +""", +) + +entry( + index = 1110, + label = "C2H3S-3 + C5H10-3 <=> C2H4S-3 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00109, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/NonDeS +""", +) + +entry( + index = 1111, + label = "C4H3 + C5H10-3 <=> C4H4 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000686, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/Ct +""", +) + +entry( + index = 1112, + label = "C3H3S + C5H10-3 <=> C3H4S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0253, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/CS +""", +) + +entry( + index = 1113, + label = "C3H5S-2 + C5H10-3 <=> C3H6S-2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00487, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.7272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdS +""", +) + +entry( + index = 1114, + label = "C4H7S-2 + C5H10-3 <=> C4H8S-2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000418, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.8696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCsS +""", +) + +entry( + index = 1115, + label = "C2H3S2 + C5H10-3 <=> C2H4S2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0158, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.2034, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CSS +""", +) + +entry( + index = 1116, + label = "C3H5S2 + C5H10-3 <=> C3H6S2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00281, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (67.9482, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CSCsS +""", +) + +entry( + index = 1117, + label = "C3H3S-2 + C5H10-3 <=> C3H4S-2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00247, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtS +""", +) + +entry( + index = 1118, + label = "C4H5S + C5H10-3 <=> C4H6S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000649, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCsS +""", +) + +entry( + index = 1119, + label = "C7H7S + C5H10-3 <=> C7H8S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00117, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CbS +""", +) + +entry( + index = 1120, + label = "C8H9S + C5H10-3 <=> C8H10S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000281, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CbCsS +""", +) + +entry( + index = 1121, + label = "CHS + C5H10-3 <=> CH2S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0218, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.4928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;CS_pri_rad +""", +) + +entry( + index = 1122, + label = "C5H10-3 + C2H3S <=> C2H4S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00929, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (31.38, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Cs +""", +) + +entry( + index = 1123, + label = "CHS2 + C5H10-3 <=> CH2S2 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0191, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/S +""", +) + +entry( + index = 1124, + label = "C3H3S-3 + C5H10-3 <=> C3H4S-3 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00914, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.3712, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Cd +""", +) + +entry( + index = 1125, + label = "C3HS + C5H10-3 <=> C3H2S + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0256, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.4336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Ct +""", +) + +entry( + index = 1126, + label = "H + C5H8-2 <=> H2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.894, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;H_rad +""", +) + +entry( + index = 1127, + label = "CH3_p23 + C5H8-2 <=> CH4b + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0212, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_methyl +""", +) + +entry( + index = 1128, + label = "C5H8-2 + C2H5 <=> C2H6 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00244, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cs +""", +) + +entry( + index = 1129, + label = "C5H8-2 + C3H7 <=> C3H8 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00232, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC +""", +) + +entry( + index = 1130, + label = "C5H8-2 + C4H9-4 <=> iC4H10b + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001916, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3 +""", +) + +entry( + index = 1131, + label = "C3H5 + C5H8-2 <=> C3H6 + C5H7-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00772, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cd +""", +) + +entry( + index = 1132, + label = "C5H8-2 + C4H7-4 <=> C4H8-4 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001962, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdCs +""", +) + +entry( + index = 1133, + label = "C5H8-2 + C5H9-5 <=> C5H10-3 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00025, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCs2 +""", +) + +entry( + index = 1134, + label = "C5H8-2 + C6H9 <=> C6H10 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.88e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCdCs +""", +) + +entry( + index = 1135, + label = "C3H3-2 + C5H8-2 <=> C3H4 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001968, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Ct +""", +) + +entry( + index = 1136, + label = "C4H5-5 + C5H8-2 <=> C4H6 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000532, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtCs +""", +) + +entry( + index = 1137, + label = "C5H7-3 + C5H8-2 <=> C5H8 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001644, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCs2 +""", +) + +entry( + index = 1138, + label = "C5H3 + C5H8-2 <=> C5H4 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000238, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtCt +""", +) + +entry( + index = 1139, + label = "C6H5-2 + C5H8-2 <=> C6H6-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.86e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCtCs +""", +) + +entry( + index = 1140, + label = "C5H8-2 + C7H7 <=> C7H8 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00358, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cb +""", +) + +entry( + index = 1141, + label = "C5H8-2 + C8H9 <=> C8H10 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001238, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CbCs +""", +) + +entry( + index = 1142, + label = "C5H8-2 + C9H11 <=> C9H12 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.98e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (2.9288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CbCs2 +""", +) + +entry( + index = 1143, + label = "C2H3 + C5H8-2 <=> C2H4 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0228, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;Cd_pri_rad +""", +) + +entry( + index = 1144, + label = "C3H5-2 + C5H8-2 <=> C3H6-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0106, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/NonDeC +""", +) + +entry( + index = 1145, + label = "C4H5-3 + C5H8-2 <=> C4H6-4 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01054, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.0832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/Cd +""", +) + +entry( + index = 1146, + label = "C5H8-2 + C6H5 <=> C6H6 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.029, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-23.4304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;Cb_rad +""", +) + +entry( + index = 1147, + label = "C4H3 + C5H8-2 <=> C4H4 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00248, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/Ct +""", +) + +entry( + index = 1148, + label = "CH3S-2 + C5H8-2 <=> CH3SH_r2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0053, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/S +""", +) + +entry( + index = 1149, + label = "C2H5S + C5H8-2 <=> C2H6S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01218, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CsS +""", +) + +entry( + index = 1150, + label = "C3H7S + C5H8-2 <=> C3H8S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0058, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs2S +""", +) + +entry( + index = 1151, + label = "C5H8-2 + C2H3S-2 <=> C2H4S-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00165, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.7568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/CS +""", +) + +entry( + index = 1152, + label = "C3H5S + C5H8-2 <=> C3H6S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0021, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CSCs +""", +) + +entry( + index = 1153, + label = "C5H8-2 + C4H7S <=> C4H8S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000798, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CSCs2 +""", +) + +entry( + index = 1154, + label = "C2H3S-3 + C5H8-2 <=> C2H4S-3 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001298, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-56.9024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/NonDeS +""", +) + +entry( + index = 1155, + label = "C3H3 + C5H8-2 <=> C3H4-1 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00436, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;Cd_Cdd_rad/H +""", +) + +entry( + index = 1156, + label = "C3H3S + C5H8-2 <=> C3H4S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0912, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.3, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/CS +""", +) + +entry( + index = 1157, + label = "C3H5S-2 + C5H8-2 <=> C3H6S-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00576, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdS +""", +) + +entry( + index = 1158, + label = "C4H7S-2 + C5H8-2 <=> C4H8S-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000608, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCsS +""", +) + +entry( + index = 1159, + label = "C2H3S2 + C5H8-2 <=> C2H4S2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01606, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.4928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CSS +""", +) + +entry( + index = 1160, + label = "C3H5S2 + C5H8-2 <=> C3H6S2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0035, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.1456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CSCsS +""", +) + +entry( + index = 1161, + label = "C3H3S-2 + C5H8-2 <=> C3H4S-2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00292, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtS +""", +) + +entry( + index = 1162, + label = "C4H5S + C5H8-2 <=> C4H6S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000944, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCsS +""", +) + +entry( + index = 1163, + label = "C7H7S + C5H8-2 <=> C7H8S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00138, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CbS +""", +) + +entry( + index = 1164, + label = "C8H9S + C5H8-2 <=> C8H10S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00041, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CbCsS +""", +) + +entry( + index = 1165, + label = "CHS + C5H8-2 <=> CH2S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0786, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.4008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;CS_pri_rad +""", +) + +entry( + index = 1166, + label = "C5H8-2 + C2H3S <=> C2H4S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0412, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.9408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Cs +""", +) + +entry( + index = 1167, + label = "CHS2 + C5H8-2 <=> CH2S2 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0586, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.5936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/S +""", +) + +entry( + index = 1168, + label = "C3H3S-3 + C5H8-2 <=> C3H4S-3 + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.033, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.2792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Cd +""", +) + +entry( + index = 1169, + label = "C3HS + C5H8-2 <=> C3H2S + C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0922, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Ct +""", +) + +entry( + index = 1170, + label = "H + C6H10 <=> H2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.221, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;H_rad +""", +) + +entry( + index = 1171, + label = "CH3_p23 + C6H10 <=> CH4b + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00524, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.5222, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_methyl +""", +) + +entry( + index = 1172, + label = "C6H10 + C2H5 <=> C2H6 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000495, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cs +""", +) + +entry( + index = 1173, + label = "C6H10 + C3H7 <=> C3H8 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000384, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/NonDeC +""", +) + +entry( + index = 1174, + label = "C6H10 + C4H9-4 <=> iC4H10b + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000259, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/Cs3 +""", +) + +entry( + index = 1175, + label = "C3H5 + C6H10 <=> C3H6 + C6H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001568, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.8016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cd +""", +) + +entry( + index = 1176, + label = "C6H10 + C4H7-4 <=> C4H8-4 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000326, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.919, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdCs +""", +) + +entry( + index = 1177, + label = "C6H10 + C5H9-5 <=> C5H10-3 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.4e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.4003, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCs2 +""", +) + +entry( + index = 1178, + label = "C5H7-2 + C6H10 <=> C5H8-2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00013, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (99.119, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdCd +""", +) + +entry( + index = 1179, + label = "C3H3-2 + C6H10 <=> C3H4 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0004, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (67.7808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Ct +""", +) + +entry( + index = 1180, + label = "C4H5-5 + C6H10 <=> C4H6 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.83e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtCs +""", +) + +entry( + index = 1181, + label = "C5H7-3 + C6H10 <=> C5H8 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.23e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCs2 +""", +) + +entry( + index = 1182, + label = "C5H3 + C6H10 <=> C5H4 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.96e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-0.4184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtCt +""", +) + +entry( + index = 1183, + label = "C6H5-2 + C6H10 <=> C6H6-2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.07e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCtCs +""", +) + +entry( + index = 1184, + label = "C6H10 + C7H7 <=> C7H8 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000727, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.9734, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cb +""", +) + +entry( + index = 1185, + label = "C6H10 + C8H9 <=> C8H10 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000205, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.0281, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CbCs +""", +) + +entry( + index = 1186, + label = "C6H10 + C9H11 <=> C9H12 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.76e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CbCs2 +""", +) + +entry( + index = 1187, + label = "C2H3 + C6H10 <=> C2H4 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00565, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;Cd_pri_rad +""", +) + +entry( + index = 1188, + label = "C3H5-2 + C6H10 <=> C3H6-2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00214, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-22.5936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/NonDeC +""", +) + +entry( + index = 1189, + label = "C4H5-3 + C6H10 <=> C4H6-4 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00261, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/Cd +""", +) + +entry( + index = 1190, + label = "C6H10 + C6H5 <=> C6H6 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00719, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;Cb_rad +""", +) + +entry( + index = 1191, + label = "C4H3 + C6H10 <=> C4H4 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000613, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/Ct +""", +) + +entry( + index = 1192, + label = "CH3S-2 + C6H10 <=> CH3SH_r2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00126, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/S +""", +) + +entry( + index = 1193, + label = "C2H5S + C6H10 <=> C2H6S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00238, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CsS +""", +) + +entry( + index = 1194, + label = "C3H7S + C6H10 <=> C3H8S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000924, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/Cs2S +""", +) + +entry( + index = 1195, + label = "C6H10 + C2H3S-2 <=> C2H4S-2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00028, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.0372, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/CS +""", +) + +entry( + index = 1196, + label = "C3H5S + C6H10 <=> C3H6S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000291, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CSCs +""", +) + +entry( + index = 1197, + label = "C6H10 + C4H7S <=> C4H8S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.01e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CSCs2 +""", +) + +entry( + index = 1198, + label = "C2H3S-3 + C6H10 <=> C2H4S-3 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00022, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-68.1992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/NonDeS +""", +) + +entry( + index = 1199, + label = "C3H3S + C6H10 <=> C3H4S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0226, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.6976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/CS +""", +) + +entry( + index = 1200, + label = "C3H3 + C6H10 <=> C3H4-1 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000887, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.7563, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;Cd_Cdd_rad/H +""", +) + +entry( + index = 1201, + label = "C3H5S-2 + C6H10 <=> C3H6S-2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00113, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (77.6132, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdS +""", +) + +entry( + index = 1202, + label = "C4H7S-2 + C6H10 <=> C4H8S-2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.72e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCsS +""", +) + +entry( + index = 1203, + label = "C2H3S2 + C6H10 <=> C2H4S2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00262, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (125.604, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CSS +""", +) + +entry( + index = 1204, + label = "C3H5S2 + C6H10 <=> C3H6S2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000467, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (124.348, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CSCsS +""", +) + +entry( + index = 1205, + label = "C3H3S-2 + C6H10 <=> C3H4S-2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000573, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-0.4184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtS +""", +) + +entry( + index = 1206, + label = "C4H5S + C6H10 <=> C4H6S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000151, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCsS +""", +) + +entry( + index = 1207, + label = "C7H7S + C6H10 <=> C7H8S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00027, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CbS +""", +) + +entry( + index = 1208, + label = "C8H9S + C6H10 <=> C8H10S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.54e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CbCsS +""", +) + +entry( + index = 1209, + label = "CHS + C6H10 <=> CH2S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0195, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (31.7984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;CS_pri_rad +""", +) + +entry( + index = 1210, + label = "C6H10 + C2H3S <=> C2H4S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00833, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.92, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Cs +""", +) + +entry( + index = 1211, + label = "CHS2 + C6H10 <=> CH2S2 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.014, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;CS_rad/S +""", +) + +entry( + index = 1212, + label = "C6H10 + C3H3S-3 <=> C3H4S-3 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00816, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (42.6768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Cd +""", +) + +entry( + index = 1213, + label = "C3HS + C6H10 <=> C3H2S + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0228, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.1576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Ct +""", +) + +entry( + index = 1214, + label = "H + C3H4 <=> H2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.813, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;H_rad +""", +) + +entry( + index = 1215, + label = "C3H4 + CH3_p23 <=> CH4b + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01923, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.7568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_methyl +""", +) + +entry( + index = 1216, + label = "C3H4 + C2H5 <=> C2H6 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002709, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cs +""", +) + +entry( + index = 1217, + label = "C3H4 + C3H7 <=> C3H8 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00315, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/NonDeC +""", +) + +entry( + index = 1218, + label = "C3H4 + C4H9-4 <=> iC4H10b + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00315, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/Cs3 +""", +) + +entry( + index = 1219, + label = "C3H4 + C3H5 <=> C3H6 + C3H3-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.02706, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.9944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cd +""", +) + +entry( + index = 1220, + label = "C3H4 + C4H7-4 <=> C4H8-4 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00837, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.9232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdCs +""", +) + +entry( + index = 1221, + label = "C3H4 + C5H9-5 <=> C5H10-3 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001305, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.4128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCs2 +""", +) + +entry( + index = 1222, + label = "C3H4 + C5H7-2 <=> C5H8-2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01056, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (84.5168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdCd +""", +) + +entry( + index = 1223, + label = "C3H4 + C6H9 <=> C6H10 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000474, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.0064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCdCs +""", +) + +entry( + index = 1224, + label = "C3H4 + C4H5-5 <=> C4H6 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00564, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.0448, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtCs +""", +) + +entry( + index = 1225, + label = "C3H4 + C5H7-3 <=> C5H8 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002124, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCs2 +""", +) + +entry( + index = 1226, + label = "C3H4 + C5H3 <=> C5H4 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01977, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.3832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtCt +""", +) + +entry( + index = 1227, + label = "C3H4 + C6H5-2 <=> C6H6-2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000798, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.3832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCtCs +""", +) + +entry( + index = 1228, + label = "C3H4 + C7H7 <=> C7H8 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01254, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cb +""", +) + +entry( + index = 1229, + label = "C3H4 + C8H9 <=> C8H10 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00528, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.9528, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CbCs +""", +) + +entry( + index = 1230, + label = "C3H4 + C9H11 <=> C9H12 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0002595, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CbCs2 +""", +) + +entry( + index = 1231, + label = "C3H4 + C2H3 <=> C2H4 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.02076, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;Cd_pri_rad +""", +) + +entry( + index = 1232, + label = "C3H4 + C3H5-2 <=> C3H6-2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01173, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/NonDeC +""", +) + +entry( + index = 1233, + label = "C3H4 + C4H5-3 <=> C4H6-4 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00957, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.7272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/Cd +""", +) + +entry( + index = 1234, + label = "C3H4 + C6H5 <=> C6H6 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0264, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;Cb_rad +""", +) + +entry( + index = 1235, + label = "C4H3 + C3H4 <=> C4H4 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00225, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.4304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/Ct +""", +) + +entry( + index = 1236, + label = "C3H4 + CH3S-2 <=> CH3SH_r2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00609, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.2168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/S +""", +) + +entry( + index = 1237, + label = "C3H4 + C2H5S <=> C2H6S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01707, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CsS +""", +) + +entry( + index = 1238, + label = "C3H4 + C3H7S <=> C3H8S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0099, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/Cs2S +""", +) + +entry( + index = 1239, + label = "C3H4 + C2H3S-2 <=> C2H4S-2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01335, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/CS +""", +) + +entry( + index = 1240, + label = "C3H4 + C3H5S <=> C3H6S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.02076, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (78.6592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CSCs +""", +) + +entry( + index = 1241, + label = "C3H4 + C4H7S <=> C4H8S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00957, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (84.5168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CSCs2 +""", +) + +entry( + index = 1242, + label = "C3H4 + C2H3S-3 <=> C2H4S-3 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0105, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/NonDeS +""", +) + +entry( + index = 1243, + label = "C3H4 + C3H3S <=> C3H4S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0828, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/CS +""", +) + +entry( + index = 1244, + label = "C3H4 + C3H5S-2 <=> C3H6S-2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.02553, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdS +""", +) + +entry( + index = 1245, + label = "C3H4 + C3H3 <=> C3H4-1 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0153, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;Cd_Cdd_rad/H +""", +) + +entry( + index = 1246, + label = "C3H4 + C4H7S-2 <=> C4H8S-2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00327, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.7392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCsS +""", +) + +entry( + index = 1247, + label = "C3H4 + C2H3S2 <=> C2H4S2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.1641, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (99.9976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CSS +""", +) + +entry( + index = 1248, + label = "C3H4 + C3H5S2 <=> C3H6S2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0435, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (100.834, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CSCsS +""", +) + +entry( + index = 1249, + label = "C3H4 + C3H3S-2 <=> C3H4S-2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0321, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.2496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtS +""", +) + +entry( + index = 1250, + label = "C3H4 + C4H5S <=> C4H6S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01266, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.9944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCsS +""", +) + +entry( + index = 1251, + label = "C3H4 + C7H7S <=> C7H8S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00612, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.7184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CbS +""", +) + +entry( + index = 1252, + label = "C3H4 + C8H9S <=> C8H10S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002208, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;C_rad/CbCsS +""", +) + +entry( + index = 1253, + label = "CHS + C3H4 <=> CH2S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0714, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.0448, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;CS_pri_rad +""", +) + +entry( + index = 1254, + label = "C3H4 + C2H3S <=> C2H4S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0456, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (45.1872, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Cs +""", +) + +entry( + index = 1255, + label = "CHS2 + C3H4 <=> CH2S2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0675, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.9528, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;CS_rad/S +""", +) + +entry( + index = 1256, + label = "C3H4 + C3H3S-3 <=> C3H4S-3 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.02994, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.9232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Cd +""", +) + +entry( + index = 1257, + label = "C3HS + C3H4 <=> C3H2S + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0837, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (76.9856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Ct +""", +) + +entry( + index = 1258, + label = "H + C4H6 <=> H2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.716, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;H_rad +""", +) + +entry( + index = 1259, + label = "C4H6 + CH3_p23 <=> CH4b + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01694, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_methyl +""", +) + +entry( + index = 1260, + label = "C4H6 + C2H5 <=> C2H6 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00195, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cs +""", +) + +entry( + index = 1261, + label = "C4H6 + C3H7 <=> C3H8 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001842, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/NonDeC +""", +) + +entry( + index = 1262, + label = "C4H6 + C4H9-4 <=> iC4H10b + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001514, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.2048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/Cs3 +""", +) + +entry( + index = 1263, + label = "C4H6 + C3H5 <=> C3H6 + C4H5-5", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01952, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cd +""", +) + +entry( + index = 1264, + label = "C4H6 + C4H7-4 <=> C4H8-4 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00494, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.6264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdCs +""", +) + +entry( + index = 1265, + label = "C4H6 + C5H9-5 <=> C5H10-3 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000628, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.8608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCs2 +""", +) + +entry( + index = 1266, + label = "C4H6 + C5H7-2 <=> C5H8-2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00626, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.4544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdCd +""", +) + +entry( + index = 1267, + label = "C4H6 + C6H9 <=> C6H10 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00023, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.1072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCdCs +""", +) + +entry( + index = 1268, + label = "C3H3-2 + C4H6 <=> C3H4 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01238, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.0744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Ct +""", +) + +entry( + index = 1269, + label = "C4H6 + C5H7-3 <=> C5H8 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001024, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCs2 +""", +) + +entry( + index = 1270, + label = "C5H3 + C4H6 <=> C5H4 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01172, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.9024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtCt +""", +) + +entry( + index = 1271, + label = "C6H5-2 + C4H6 <=> C6H6-2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000386, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.0656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCtCs +""", +) + +entry( + index = 1272, + label = "C4H6 + C7H7 <=> C7H8 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00906, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (39.3296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cb +""", +) + +entry( + index = 1273, + label = "C4H6 + C8H9 <=> C8H10 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00312, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CbCs +""", +) + +entry( + index = 1274, + label = "C4H6 + C9H11 <=> C9H12 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001252, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.5432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CbCs2 +""", +) + +entry( + index = 1275, + label = "C4H6 + C2H3 <=> C2H4 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01828, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;Cd_pri_rad +""", +) + +entry( + index = 1276, + label = "C4H6 + C3H5-2 <=> C3H6-2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00844, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/NonDeC +""", +) + +entry( + index = 1277, + label = "C4H6 + C4H5-3 <=> C4H6-4 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00844, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/Cd +""", +) + +entry( + index = 1278, + label = "C4H6 + C6H5 <=> C6H6 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0232, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;Cb_rad +""", +) + +entry( + index = 1279, + label = "C4H3 + C4H6 <=> C4H4 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00198, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/Ct +""", +) + +entry( + index = 1280, + label = "C4H6 + CH3S-2 <=> CH3SH_r2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00516, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/S +""", +) + +entry( + index = 1281, + label = "C4H6 + C2H5S <=> C2H6S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01184, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CsS +""", +) + +entry( + index = 1282, + label = "C4H6 + C3H7S <=> C3H8S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0056, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/Cs2S +""", +) + +entry( + index = 1283, + label = "C4H6 + C2H3S-2 <=> C2H4S-2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00804, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.1576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/CS +""", +) + +entry( + index = 1284, + label = "C4H6 + C3H5S <=> C3H6S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01022, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (65.2704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CSCs +""", +) + +entry( + index = 1285, + label = "C4H6 + C4H7S <=> C4H8S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00384, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.8728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CSCs2 +""", +) + +entry( + index = 1286, + label = "C4H6 + C2H3S-3 <=> C2H4S-3 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00632, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-20.5016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/NonDeS +""", +) + +entry( + index = 1287, + label = "C4H6 + C3H3S <=> C3H4S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.073, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/CS +""", +) + +entry( + index = 1288, + label = "C4H6 + C3H5S-2 <=> C3H6S-2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01778, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.5344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdS +""", +) + +entry( + index = 1289, + label = "C4H6 + C4H7S-2 <=> C4H8S-2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001868, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.5136, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCsS +""", +) + +entry( + index = 1290, + label = "C4H6 + C3H3 <=> C3H4-1 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01104, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.2376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;Cd_Cdd_rad/H +""", +) + +entry( + index = 1291, + label = "C4H6 + C2H3S2 <=> C2H4S2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0952, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (83.68, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CSS +""", +) + +entry( + index = 1292, + label = "C4H6 + C3H5S2 <=> C3H6S2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0206, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (84.0984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CSCsS +""", +) + +entry( + index = 1293, + label = "C4H6 + C3H3S-2 <=> C3H4S-2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0224, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.4424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtS +""", +) + +entry( + index = 1294, + label = "C4H6 + C4H5S <=> C4H6S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0072, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.3504, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCsS +""", +) + +entry( + index = 1295, + label = "C4H6 + C7H7S <=> C7H8S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00426, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.9112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CbS +""", +) + +entry( + index = 1296, + label = "C4H6 + C8H9S <=> C8H10S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001256, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CbCsS +""", +) + +entry( + index = 1297, + label = "CHS + C4H6 <=> CH2S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.063, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;CS_pri_rad +""", +) + +entry( + index = 1298, + label = "C4H6 + C2H3S <=> C2H4S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0328, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.4928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Cs +""", +) + +entry( + index = 1299, + label = "CHS2 + C4H6 <=> CH2S2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0572, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (39.748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/S +""", +) + +entry( + index = 1300, + label = "C4H6 + C3H3S-3 <=> C3H4S-3 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0264, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.6472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Cd +""", +) + +entry( + index = 1301, + label = "C4H6 + C3HS <=> C3H2S + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0738, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (70.7096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Ct +""", +) + +entry( + index = 1302, + label = "H + C5H8 <=> H2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.414, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;H_rad +""", +) + +entry( + index = 1303, + label = "C5H8 + CH3_p23 <=> CH4b + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0098, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_methyl +""", +) + +entry( + index = 1304, + label = "C5H8 + C2H5 <=> C2H6 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000921, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cs +""", +) + +entry( + index = 1305, + label = "C5H8 + C3H7 <=> C3H8 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000711, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/NonDeC +""", +) + +entry( + index = 1306, + label = "C5H8 + C4H9-4 <=> iC4H10b + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000477, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/Cs3 +""", +) + +entry( + index = 1307, + label = "C5H8 + C3H5 <=> C3H6 + C5H7-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00926, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cd +""", +) + +entry( + index = 1308, + label = "C5H8 + C4H7-4 <=> C4H8-4 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00192, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.9112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdCs +""", +) + +entry( + index = 1309, + label = "C5H8 + C5H9-5 <=> C5H10-3 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000199, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.1456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCs2 +""", +) + +entry( + index = 1310, + label = "C5H8 + C5H7-2 <=> C5H8-2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00244, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.9736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdCd +""", +) + +entry( + index = 1311, + label = "C5H8 + C6H9 <=> C6H10 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.3e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCdCs +""", +) + +entry( + index = 1312, + label = "C5H8 + C3H3-2 <=> C3H4 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00587, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Ct +""", +) + +entry( + index = 1313, + label = "C4H5-5 + C5H8 <=> C4H6 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00129, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtCs +""", +) + +entry( + index = 1314, + label = "C5H3 + C5H8 <=> C5H4 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00456, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtCt +""", +) + +entry( + index = 1315, + label = "C6H5-2 + C5H8 <=> C6H6-2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000123, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.1664, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCtCs +""", +) + +entry( + index = 1316, + label = "C5H8 + C7H7 <=> C7H8 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0043, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.8696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cb +""", +) + +entry( + index = 1317, + label = "C5H8 + C8H9 <=> C8H10 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00121, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CbCs +""", +) + +entry( + index = 1318, + label = "C5H8 + C9H11 <=> C9H12 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.96e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CbCs2 +""", +) + +entry( + index = 1319, + label = "C5H8 + C2H3 <=> C2H4 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0106, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_pri_rad +""", +) + +entry( + index = 1320, + label = "C5H8 + C3H5-2 <=> C3H6-2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00399, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/NonDeC +""", +) + +entry( + index = 1321, + label = "C5H8 + C4H5-3 <=> C4H6-4 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00488, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/Cd +""", +) + +entry( + index = 1322, + label = "C5H8 + C6H5 <=> C6H6 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0134, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-20.92, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cb_rad +""", +) + +entry( + index = 1323, + label = "C5H8 + C4H3 <=> C4H4 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00115, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/Ct +""", +) + +entry( + index = 1324, + label = "C5H8 + CH3S-2 <=> CH3SH_r2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00288, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/S +""", +) + +entry( + index = 1325, + label = "C5H8 + C2H5S <=> C2H6S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00539, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (7.9496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CsS +""", +) + +entry( + index = 1326, + label = "C5H8 + C3H7S <=> C3H8S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00209, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/Cs2S +""", +) + +entry( + index = 1327, + label = "C5H8 + C2H3S-2 <=> C2H4S-2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00318, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (45.1872, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/CS +""", +) + +entry( + index = 1328, + label = "C5H8 + C3H5S <=> C3H6S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0033, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.4632, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CSCs +""", +) + +entry( + index = 1329, + label = "C5H8 + C4H7S <=> C4H8S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00101, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.6472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CSCs2 +""", +) + +entry( + index = 1330, + label = "C2H3S-3 + C5H8 <=> C2H4S-3 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0025, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-33.472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/NonDeS +""", +) + +entry( + index = 1331, + label = "C5H8 + C3H3S <=> C3H4S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0422, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/CS +""", +) + +entry( + index = 1332, + label = "C5H8 + C3H5S-2 <=> C3H6S-2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00813, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.1456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdS +""", +) + +entry( + index = 1333, + label = "C5H8 + C4H7S-2 <=> C4H8S-2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000697, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.8696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCsS +""", +) + +entry( + index = 1334, + label = "C5H8 + C2H3S2 <=> C2H4S2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0363, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.8016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CSS +""", +) + +entry( + index = 1335, + label = "C5H8 + C3H3 <=> C3H4-1 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00524, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.7776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_Cdd_rad/H +""", +) + +entry( + index = 1336, + label = "C5H8 + C3H5S2 <=> C3H6S2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00643, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.5464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CSCsS +""", +) + +entry( + index = 1337, + label = "C3H3S-2 + C5H8 <=> C3H4S-2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0102, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.6352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtS +""", +) + +entry( + index = 1338, + label = "C5H8 + C4H5S <=> C4H6S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00269, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCsS +""", +) + +entry( + index = 1339, + label = "C5H8 + C7H7S <=> C7H8S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00195, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CbS +""", +) + +entry( + index = 1340, + label = "C5H8 + C8H9S <=> C8H10S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000469, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CbCsS +""", +) + +entry( + index = 1341, + label = "CHS + C5H8 <=> CH2S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0364, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.4928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;CS_pri_rad +""", +) + +entry( + index = 1342, + label = "C5H8 + C2H3S <=> C2H4S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0155, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (31.38, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Cs +""", +) + +entry( + index = 1343, + label = "C5H8 + CHS2 <=> CH2S2 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0319, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.5432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/S +""", +) + +entry( + index = 1344, + label = "C5H8 + C3H3S-3 <=> C3H4S-3 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0153, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.3712, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Cd +""", +) + +entry( + index = 1345, + label = "C5H8 + C3HS <=> C3H2S + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0427, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Ct +""", +) + +entry( + index = 1346, + label = "H + C5H4 <=> H2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.798, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;H_rad +""", +) + +entry( + index = 1347, + label = "C5H4 + CH3_p23 <=> CH4b + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01892, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.8525, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_methyl +""", +) + +entry( + index = 1348, + label = "C5H4 + C2H5 <=> C2H6 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00218, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.1583, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cs +""", +) + +entry( + index = 1349, + label = "C5H4 + C3H7 <=> C3H8 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00208, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/NonDeC +""", +) + +entry( + index = 1350, + label = "C5H4 + C4H9-4 <=> iC4H10b + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001714, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/Cs3 +""", +) + +entry( + index = 1351, + label = "C5H4 + C3H5 <=> C3H6 + C5H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00688, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.1319, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cd +""", +) + +entry( + index = 1352, + label = "C5H4 + C4H7-4 <=> C4H8-4 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001754, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (70.2494, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdCs +""", +) + +entry( + index = 1353, + label = "C5H4 + C5H9-5 <=> C5H10-3 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000224, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (65.7306, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCs2 +""", +) + +entry( + index = 1354, + label = "C5H4 + C5H7-2 <=> C5H8-2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0007, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (108.449, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdCd +""", +) + +entry( + index = 1355, + label = "C5H4 + C6H9 <=> C6H10 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.58e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.5432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCdCs +""", +) + +entry( + index = 1356, + label = "C5H4 + C3H3-2 <=> C3H4 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01084, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (77.1111, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Ct +""", +) + +entry( + index = 1357, + label = "C5H4 + C4H5-5 <=> C4H6 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00294, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.2662, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtCs +""", +) + +entry( + index = 1358, + label = "C5H7-3 + C5H4 <=> C5H8 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000906, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.1324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCs2 +""", +) + +entry( + index = 1359, + label = "C5H4 + C6H5-2 <=> C6H6-2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000268, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.6352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCtCs +""", +) + +entry( + index = 1360, + label = "C5H4 + C7H7 <=> C7H8 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0032, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.3037, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cb +""", +) + +entry( + index = 1361, + label = "C5H4 + C8H9 <=> C8H10 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001106, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.3584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CbCs +""", +) + +entry( + index = 1362, + label = "C5H4 + C9H11 <=> C9H12 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.46e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.965, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CbCs2 +""", +) + +entry( + index = 1363, + label = "C5H4 + C2H3 <=> C2H4 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0204, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;Cd_pri_rad +""", +) + +entry( + index = 1364, + label = "C5H4 + C3H5-2 <=> C3H6-2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00946, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/NonDeC +""", +) + +entry( + index = 1365, + label = "C5H4 + C4H5-3 <=> C4H6-4 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00942, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.5016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/Cd +""", +) + +entry( + index = 1366, + label = "C5H4 + C6H5 <=> C6H6 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.026, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-23.012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;Cb_rad +""", +) + +entry( + index = 1367, + label = "C4H3 + C5H4 <=> C4H4 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00222, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.2048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/Ct +""", +) + +entry( + index = 1368, + label = "C5H4 + CH3S-2 <=> CH3SH_r2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00474, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.4674, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/S +""", +) + +entry( + index = 1369, + label = "C5H4 + C2H5S <=> C2H6S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0109, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CsS +""", +) + +entry( + index = 1370, + label = "C5H4 + C3H7S <=> C3H8S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00518, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/Cs2S +""", +) + +entry( + index = 1371, + label = "C5H4 + C2H3S-2 <=> C2H4S-2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00278, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.0744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/CS +""", +) + +entry( + index = 1372, + label = "C5H4 + C3H5S <=> C3H6S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00356, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.4216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CSCs +""", +) + +entry( + index = 1373, + label = "C5H4 + C4H7S <=> C4H8S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001344, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (42.2584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CSCs2 +""", +) + +entry( + index = 1374, + label = "C5H4 + C2H3S-3 <=> C2H4S-3 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00218, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-40.1664, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/NonDeS +""", +) + +entry( + index = 1375, + label = "C5H4 + C3H3S <=> C3H4S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0816, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.7184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/CS +""", +) + +entry( + index = 1376, + label = "C5H4 + C3H5S-2 <=> C3H6S-2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00516, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (86.9435, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdS +""", +) + +entry( + index = 1377, + label = "C5H4 + C4H7S-2 <=> C4H8S-2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000544, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.4666, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCsS +""", +) + +entry( + index = 1378, + label = "C5H4 + C2H3S2 <=> C2H4S2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.027, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (134.934, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CSS +""", +) + +entry( + index = 1379, + label = "C5H4 + C3H5S2 <=> C3H6S2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0059, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (133.679, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CSCsS +""", +) + +entry( + index = 1380, + label = "C5H4 + C3H3 <=> C3H4-1 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0039, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.0866, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;Cd_Cdd_rad/H +""", +) + +entry( + index = 1381, + label = "C5H4 + C3H3S-2 <=> C3H4S-2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01612, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (70.4586, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtS +""", +) + +entry( + index = 1382, + label = "C4H5S + C5H4 <=> C4H6S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0052, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (65.8562, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCsS +""", +) + +entry( + index = 1383, + label = "C5H4 + C7H7S <=> C7H8S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001234, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.4334, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CbS +""", +) + +entry( + index = 1384, + label = "C5H4 + C8H9S <=> C8H10S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000366, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CbCsS +""", +) + +entry( + index = 1385, + label = "CHS + C5H4 <=> CH2S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0704, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.8192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;CS_pri_rad +""", +) + +entry( + index = 1386, + label = "C5H4 + C2H3S <=> C2H4S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0368, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Cs +""", +) + +entry( + index = 1387, + label = "C5H4 + CHS2 <=> CH2S2 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0524, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/S +""", +) + +entry( + index = 1388, + label = "C5H4 + C3H3S-3 <=> C3H4S-3 + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0294, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.6976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Cd +""", +) + +entry( + index = 1389, + label = "C5H4 + C3HS <=> C3H2S + C5H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0824, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.76, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Ct +""", +) + +entry( + index = 1390, + label = "H + C6H6-2 <=> H2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.44, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;H_rad +""", +) + +entry( + index = 1391, + label = "C6H6-2 + CH3_p23 <=> CH4b + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0104, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.321, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_methyl +""", +) + +entry( + index = 1392, + label = "C6H6-2 + C2H5 <=> C2H6 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000985, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cs +""", +) + +entry( + index = 1393, + label = "C6H6-2 + C3H7 <=> C3H8 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000764, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/NonDeC +""", +) + +entry( + index = 1394, + label = "C6H6-2 + C4H9-4 <=> iC4H10b + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000515, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/Cs3 +""", +) + +entry( + index = 1395, + label = "C6H6-2 + C3H5 <=> C3H6 + C6H5-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00312, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (84.6005, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cd +""", +) + +entry( + index = 1396, + label = "C6H6-2 + C4H7-4 <=> C4H8-4 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000648, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.7179, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdCs +""", +) + +entry( + index = 1397, + label = "C6H6-2 + C5H9-5 <=> C5H10-3 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.76e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (68.1992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCs2 +""", +) + +entry( + index = 1398, + label = "C6H6-2 + C5H7-2 <=> C5H8-2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00026, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (110.918, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdCd +""", +) + +entry( + index = 1399, + label = "C6H6-2 + C6H9 <=> C6H10 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.8e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCdCs +""", +) + +entry( + index = 1400, + label = "C6H6-2 + C3H3-2 <=> C3H4 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00491, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (79.5797, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Ct +""", +) + +entry( + index = 1401, + label = "C6H6-2 + C4H5-5 <=> C4H6 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00108, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.7348, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtCs +""", +) + +entry( + index = 1402, + label = "C6H6-2 + C5H7-3 <=> C5H8 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000273, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.601, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCs2 +""", +) + +entry( + index = 1403, + label = "C5H3 + C6H6-2 <=> C5H4 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00299, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.4304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtCt +""", +) + +entry( + index = 1404, + label = "C6H6-2 + C7H7 <=> C7H8 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00145, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (73.7723, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cb +""", +) + +entry( + index = 1405, + label = "C6H6-2 + C8H9 <=> C8H10 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000409, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.8269, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CbCs +""", +) + +entry( + index = 1406, + label = "C6H6-2 + C9H11 <=> C9H12 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.35e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CbCs2 +""", +) + +entry( + index = 1407, + label = "C6H6-2 + C2H3 <=> C2H4 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0113, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;Cd_pri_rad +""", +) + +entry( + index = 1408, + label = "C6H6-2 + C3H5-2 <=> C3H6-2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00426, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/NonDeC +""", +) + +entry( + index = 1409, + label = "C6H6-2 + C4H5-3 <=> C4H6-4 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00519, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/Cd +""", +) + +entry( + index = 1410, + label = "C6H6-2 + C6H5 <=> C6H6 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0143, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-27.196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;Cb_rad +""", +) + +entry( + index = 1411, + label = "C6H6-2 + C4H3 <=> C4H4 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00122, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/Ct +""", +) + +entry( + index = 1412, + label = "C6H6-2 + CH3S-2 <=> CH3SH_r2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00252, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/S +""", +) + +entry( + index = 1413, + label = "C6H6-2 + C2H5S <=> C2H6S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00473, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CsS +""", +) + +entry( + index = 1414, + label = "C6H6-2 + C3H7S <=> C3H8S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00184, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-21.7568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/Cs2S +""", +) + +entry( + index = 1415, + label = "C6H6-2 + C2H3S-2 <=> C2H4S-2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00105, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.8361, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/CS +""", +) + +entry( + index = 1416, + label = "C6H6-2 + C3H5S <=> C3H6S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00109, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CSCs +""", +) + +entry( + index = 1417, + label = "C6H6-2 + C4H7S <=> C4H8S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000338, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (29.7064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CSCs2 +""", +) + +entry( + index = 1418, + label = "C6H6-2 + C2H3S-3 <=> C2H4S-3 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000825, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-51.8816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/NonDeS +""", +) + +entry( + index = 1419, + label = "C6H6-2 + C3H3S <=> C3H4S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.045, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/CS +""", +) + +entry( + index = 1420, + label = "C6H6-2 + C3H5S-2 <=> C3H6S-2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00225, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (89.4121, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdS +""", +) + +entry( + index = 1421, + label = "C6H6-2 + C4H7S-2 <=> C4H8S-2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000194, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCsS +""", +) + +entry( + index = 1422, + label = "C6H6-2 + C2H3S2 <=> C2H4S2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00985, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (137.403, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CSS +""", +) + +entry( + index = 1423, + label = "C6H6-2 + C3H5S2 <=> C3H6S2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00175, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (136.147, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CSCsS +""", +) + +entry( + index = 1424, + label = "C6H6-2 + C3H3S-2 <=> C3H4S-2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00703, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.9271, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtS +""", +) + +entry( + index = 1425, + label = "C6H6-2 + C3H3 <=> C3H4-1 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00177, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.5552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;Cd_Cdd_rad/H +""", +) + +entry( + index = 1426, + label = "C4H5S + C6H6-2 <=> C4H6S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00185, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (68.3247, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCsS +""", +) + +entry( + index = 1427, + label = "C6H6-2 + C7H7S <=> C7H8S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000538, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CbS +""", +) + +entry( + index = 1428, + label = "C6H6-2 + C8H9S <=> C8H10S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00013, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CbCsS +""", +) + +entry( + index = 1429, + label = "CHS + C6H6-2 <=> CH2S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0388, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.2168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;CS_pri_rad +""", +) + +entry( + index = 1430, + label = "C6H6-2 + C2H3S <=> C2H4S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0166, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Cs +""", +) + +entry( + index = 1431, + label = "C6H6-2 + CHS2 <=> CH2S2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0279, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;CS_rad/S +""", +) + +entry( + index = 1432, + label = "C6H6-2 + C3H3S-3 <=> C3H4S-3 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0162, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Cd +""", +) + +entry( + index = 1433, + label = "C3HS + C6H6-2 <=> C3H2S + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0454, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.1576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Ct +""", +) + +entry( + index = 1434, + label = "H + C7H8 <=> H2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.2214, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.4096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;H_rad +""", +) + +entry( + index = 1435, + label = "CH3_p23 + C7H8 <=> CH4b + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00525, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_methyl +""", +) + +entry( + index = 1436, + label = "C2H5 + C7H8 <=> C2H6 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000738, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.8696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cs +""", +) + +entry( + index = 1437, + label = "C7H8 + C3H7 <=> C3H8 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000855, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/NonDeC +""", +) + +entry( + index = 1438, + label = "C7H8 + C4H9-4 <=> iC4H10b + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000861, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/Cs3 +""", +) + +entry( + index = 1439, + label = "C3H5 + C7H8 <=> C3H6 + C7H7", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.00738, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.4336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cd +""", +) + +entry( + index = 1440, + label = "C4H7-4 + C7H8 <=> C4H8-4 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002283, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (67.3624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdCs +""", +) + +entry( + index = 1441, + label = "C5H9-5 + C7H8 <=> C5H10-3 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000357, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCs2 +""", +) + +entry( + index = 1442, + label = "C5H7-2 + C7H8 <=> C5H8-2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00288, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (90.3744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdCd +""", +) + +entry( + index = 1443, + label = "C6H9 + C7H8 <=> C6H10 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0001293, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (87.4456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCdCs +""", +) + +entry( + index = 1444, + label = "C3H3-2 + C7H8 <=> C3H4 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001881, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.5344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Ct +""", +) + +entry( + index = 1445, + label = "C4H5-5 + C7H8 <=> C4H6 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000618, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.6264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtCs +""", +) + +entry( + index = 1446, + label = "C5H7-3 + C7H8 <=> C5H8 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0002331, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCs2 +""", +) + +entry( + index = 1447, + label = "C5H3 + C7H8 <=> C5H4 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000876, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.1072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtCt +""", +) + +entry( + index = 1448, + label = "C6H5-2 + C7H8 <=> C6H6-2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (3.54e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.1072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCtCs +""", +) + +entry( + index = 1449, + label = "C7H8 + C8H9 <=> C8H10 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00144, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.8104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CbCs +""", +) + +entry( + index = 1450, + label = "C7H8 + C9H11 <=> C9H12 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (7.08e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.5344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CbCs2 +""", +) + +entry( + index = 1451, + label = "C2H3 + C7H8 <=> C2H4 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00564, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;Cd_pri_rad +""", +) + +entry( + index = 1452, + label = "C3H5-2 + C7H8 <=> C3H6-2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00321, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/NonDeC +""", +) + +entry( + index = 1453, + label = "C4H5-3 + C7H8 <=> C4H6-4 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00261, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.1664, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/Cd +""", +) + +entry( + index = 1454, + label = "C6H5 + C7H8 <=> C6H6 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0072, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;Cb_rad +""", +) + +entry( + index = 1455, + label = "C4H3 + C7H8 <=> C4H4 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000612, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.8696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/Ct +""", +) + +entry( + index = 1456, + label = "CH3S-2 + C7H8 <=> CH3SH_r2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001659, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/S +""", +) + +entry( + index = 1457, + label = "C2H5S + C7H8 <=> C2H6S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00465, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.0536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CsS +""", +) + +entry( + index = 1458, + label = "C3H7S + C7H8 <=> C3H8S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0027, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/Cs2S +""", +) + +entry( + index = 1459, + label = "C2H3S-2 + C7H8 <=> C2H4S-2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002649, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (68.6176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/CS +""", +) + +entry( + index = 1460, + label = "C3H5S + C7H8 <=> C3H6S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00411, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (76.1488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CSCs +""", +) + +entry( + index = 1461, + label = "C4H7S + C7H8 <=> C4H8S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001899, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.0064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CSCs2 +""", +) + +entry( + index = 1462, + label = "C2H3S-3 + C7H8 <=> C2H4S-3 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002082, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/NonDeS +""", +) + +entry( + index = 1463, + label = "C3H3S + C7H8 <=> C3H4S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.02259, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.3832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/CS +""", +) + +entry( + index = 1464, + label = "C3H5S-2 + C7H8 <=> C3H6S-2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00696, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (67.7808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdS +""", +) + +entry( + index = 1465, + label = "C4H7S-2 + C7H8 <=> C4H8S-2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000894, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (63.5968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCsS +""", +) + +entry( + index = 1466, + label = "C2H3S2 + C7H8 <=> C2H4S2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0327, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (97.4872, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CSS +""", +) + +entry( + index = 1467, + label = "C3H5S2 + C7H8 <=> C3H6S2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00864, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (98.324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CSCsS +""", +) + +entry( + index = 1468, + label = "C3H3S-2 + C7H8 <=> C3H4S-2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00354, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.8312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtS +""", +) + +entry( + index = 1469, + label = "C4H5S + C7H8 <=> C4H6S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001389, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCsS +""", +) + +entry( + index = 1470, + label = "C3H3 + C7H8 <=> C3H4-1 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00417, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.5552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;Cd_Cdd_rad/H +""", +) + +entry( + index = 1471, + label = "C7H7S + C7H8 <=> C7H8S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001668, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CbS +""", +) + +entry( + index = 1472, + label = "C8H9S + C7H8 <=> C8H10S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000603, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/CbCsS +""", +) + +entry( + index = 1473, + label = "CHS + C7H8 <=> CH2S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01947, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.484, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;CS_pri_rad +""", +) + +entry( + index = 1474, + label = "C7H8 + C2H3S <=> C2H4S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01242, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.6264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Cs +""", +) + +entry( + index = 1475, + label = "CHS2 + C7H8 <=> CH2S2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01836, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;CS_rad/S +""", +) + +entry( + index = 1476, + label = "C3H3S-3 + C7H8 <=> C3H4S-3 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00816, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (67.3624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Cd +""", +) + +entry( + index = 1477, + label = "C3HS + C7H8 <=> C3H2S + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.02283, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.4248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Ct +""", +) + +entry( + index = 1478, + label = "H + C8H10 <=> H2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.218, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;H_rad +""", +) + +entry( + index = 1479, + label = "CH3_p23 + C8H10 <=> CH4b + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00516, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.0832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_methyl +""", +) + +entry( + index = 1480, + label = "C2H5 + C8H10 <=> C2H6 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000594, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.5016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cs +""", +) + +entry( + index = 1481, + label = "C8H10 + C3H7 <=> C3H8 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000562, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/NonDeC +""", +) + +entry( + index = 1482, + label = "C8H10 + C4H9-4 <=> iC4H10b + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00046, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/Cs3 +""", +) + +entry( + index = 1483, + label = "C3H5 + C8H10 <=> C3H6 + C8H9", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00596, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.3, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cd +""", +) + +entry( + index = 1484, + label = "C4H7-4 + C8H10 <=> C4H8-4 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001506, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.8104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdCs +""", +) + +entry( + index = 1485, + label = "C5H9-5 + C8H10 <=> C5H10-3 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001916, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.4632, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCs2 +""", +) + +entry( + index = 1486, + label = "C5H7-2 + C8H10 <=> C5H8-2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001908, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (73.6384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdCd +""", +) + +entry( + index = 1487, + label = "C6H9 + C8H10 <=> C6H10 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.98e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (70.2912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCdCs +""", +) + +entry( + index = 1488, + label = "C3H3-2 + C8H10 <=> C3H4 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001518, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.8192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Ct +""", +) + +entry( + index = 1489, + label = "C4H5-5 + C8H10 <=> C4H6 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000408, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.0744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtCs +""", +) + +entry( + index = 1490, + label = "C5H7-3 + C8H10 <=> C5H8 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001256, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.4008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCs2 +""", +) + +entry( + index = 1491, + label = "C5H3 + C8H10 <=> C5H4 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00058, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.3712, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtCt +""", +) + +entry( + index = 1492, + label = "C6H5-2 + C8H10 <=> C6H6-2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.91e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.5344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCtCs +""", +) + +entry( + index = 1493, + label = "C7H7 + C8H10 <=> C7H8 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00276, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.5136, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cb +""", +) + +entry( + index = 1494, + label = "C9H11 + C8H10 <=> C9H12 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.82e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.1456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CbCs2 +""", +) + +entry( + index = 1495, + label = "C2H3 + C8H10 <=> C2H4 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00556, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;Cd_pri_rad +""", +) + +entry( + index = 1496, + label = "C3H5-2 + C8H10 <=> C3H6-2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00258, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/NonDeC +""", +) + +entry( + index = 1497, + label = "C4H5-3 + C8H10 <=> C4H6-4 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00256, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.6352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/Cd +""", +) + +entry( + index = 1498, + label = "C6H5 + C8H10 <=> C6H6 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00708, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;Cb_rad +""", +) + +entry( + index = 1499, + label = "C4H3 + C8H10 <=> C4H4 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000604, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/Ct +""", +) + +entry( + index = 1500, + label = "CH3S-2 + C8H10 <=> CH3SH_r2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001574, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/S +""", +) + +entry( + index = 1501, + label = "C2H5S + C8H10 <=> C2H6S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0036, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CsS +""", +) + +entry( + index = 1502, + label = "C3H7S + C8H10 <=> C3H8S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001708, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/Cs2S +""", +) + +entry( + index = 1503, + label = "C2H3S-2 + C8H10 <=> C2H4S-2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001782, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/CS +""", +) + +entry( + index = 1504, + label = "C3H5S + C8H10 <=> C3H6S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00226, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.0864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CSCs +""", +) + +entry( + index = 1505, + label = "C4H7S + C8H10 <=> C4H8S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000852, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.1072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CSCs2 +""", +) + +entry( + index = 1506, + label = "C2H3S-3 + C8H10 <=> C2H4S-3 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0014, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/NonDeS +""", +) + +entry( + index = 1507, + label = "C3H3S + C8H10 <=> C3H4S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0222, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/CS +""", +) + +entry( + index = 1508, + label = "C3H5S-2 + C8H10 <=> C3H6S-2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00542, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.1368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdS +""", +) + +entry( + index = 1509, + label = "C4H7S-2 + C8H10 <=> C4H8S-2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000568, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.6976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCsS +""", +) + +entry( + index = 1510, + label = "C2H3S2 + C8H10 <=> C2H4S2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0212, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (79.9144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CSS +""", +) + +entry( + index = 1511, + label = "C3H5S2 + C8H10 <=> C3H6S2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00458, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (80.3328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CSCsS +""", +) + +entry( + index = 1512, + label = "C3H3S-2 + C8H10 <=> C3H4S-2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00274, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtS +""", +) + +entry( + index = 1513, + label = "C4H5S + C8H10 <=> C4H6S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000884, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (42.6768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCsS +""", +) + +entry( + index = 1514, + label = "C7H7S + C8H10 <=> C7H8S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001298, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.5136, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CbS +""", +) + +entry( + index = 1515, + label = "C3H3 + C8H10 <=> C3H4-1 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00336, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.4216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;Cd_Cdd_rad/H +""", +) + +entry( + index = 1516, + label = "C8H9S + C8H10 <=> C8H10S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000382, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CbCsS +""", +) + +entry( + index = 1517, + label = "CHS + C8H10 <=> CH2S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01918, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.9528, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;CS_pri_rad +""", +) + +entry( + index = 1518, + label = "C8H10 + C2H3S <=> C2H4S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (42.6768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Cs +""", +) + +entry( + index = 1519, + label = "CHS2 + C8H10 <=> CH2S2 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01742, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.932, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/S +""", +) + +entry( + index = 1520, + label = "C3H3S-3 + C8H10 <=> C3H4S-3 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00804, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.8312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Cd +""", +) + +entry( + index = 1521, + label = "C3HS + C8H10 <=> C3H2S + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0224, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.8936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Ct +""", +) + +entry( + index = 1522, + label = "H + C9H12 <=> H2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0948, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;H_rad +""", +) + +entry( + index = 1523, + label = "CH3_p23 + C9H12 <=> CH4b + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00225, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_methyl +""", +) + +entry( + index = 1524, + label = "C2H5 + C9H12 <=> C2H6 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000211, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cs +""", +) + +entry( + index = 1525, + label = "C9H12 + C3H7 <=> C3H8 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000163, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/NonDeC +""", +) + +entry( + index = 1526, + label = "C9H12 + C4H9-4 <=> iC4H10b + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000109, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/Cs3 +""", +) + +entry( + index = 1527, + label = "C3H5 + C9H12 <=> C3H6 + C9H11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00212, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cd +""", +) + +entry( + index = 1528, + label = "C4H7-4 + C9H12 <=> C4H8-4 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000439, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdCs +""", +) + +entry( + index = 1529, + label = "C5H9-5 + C9H12 <=> C5H10-3 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.56e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCs2 +""", +) + +entry( + index = 1530, + label = "C5H7-2 + C9H12 <=> C5H8-2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000559, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.8312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdCd +""", +) + +entry( + index = 1531, + label = "C6H9 + C9H12 <=> C6H10 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.67e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.6472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCdCs +""", +) + +entry( + index = 1532, + label = "C3H3-2 + C9H12 <=> C3H4 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000542, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Ct +""", +) + +entry( + index = 1533, + label = "C4H5-5 + C9H12 <=> C4H6 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000119, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtCs +""", +) + +entry( + index = 1534, + label = "C5H7-3 + C9H12 <=> C5H8 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.99e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCs2 +""", +) + +entry( + index = 1535, + label = "C5H3 + C9H12 <=> C5H4 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00017, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtCt +""", +) + +entry( + index = 1536, + label = "C6H5-2 + C9H12 <=> C6H6-2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.57e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCtCs +""", +) + +entry( + index = 1537, + label = "C7H7 + C9H12 <=> C7H8 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000985, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cb +""", +) + +entry( + index = 1538, + label = "C8H9 + C9H12 <=> C8H10 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000277, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (31.7984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CbCs +""", +) + +entry( + index = 1539, + label = "C2H3 + C9H12 <=> C2H4 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00242, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_pri_rad +""", +) + +entry( + index = 1540, + label = "C3H5-2 + C9H12 <=> C3H6-2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000914, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/NonDeC +""", +) + +entry( + index = 1541, + label = "C4H5-3 + C9H12 <=> C4H6-4 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00112, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/Cd +""", +) + +entry( + index = 1542, + label = "C6H5 + C9H12 <=> C6H6 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00308, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cb_rad +""", +) + +entry( + index = 1543, + label = "C3H3 + C9H12 <=> C3H4-1 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0012, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.2168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_Cdd_rad/H +""", +) + +entry( + index = 1544, + label = "CH3S-2 + C9H12 <=> CH3SH_r2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00066, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/S +""", +) + +entry( + index = 1545, + label = "C2H5S + C9H12 <=> C2H6S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00124, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CsS +""", +) + +entry( + index = 1546, + label = "C3H7S + C9H12 <=> C3H8S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000478, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/Cs2S +""", +) + +entry( + index = 1547, + label = "C2H3S-2 + C9H12 <=> C2H4S-2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00053, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (42.6768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/CS +""", +) + +entry( + index = 1548, + label = "C3H5S + C9H12 <=> C3H6S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000551, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.9528, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CSCs +""", +) + +entry( + index = 1549, + label = "C4H7S + C9H12 <=> C4H8S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000169, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.1368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CSCs2 +""", +) + +entry( + index = 1550, + label = "C2H3S-3 + C9H12 <=> C2H4S-3 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000417, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-35.564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/NonDeS +""", +) + +entry( + index = 1551, + label = "C3H3S + C9H12 <=> C3H4S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00968, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.2496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/CS +""", +) + +entry( + index = 1552, + label = "C3H5S-2 + C9H12 <=> C3H6S-2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00186, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdS +""", +) + +entry( + index = 1553, + label = "C4H7S-2 + C9H12 <=> C4H8S-2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00016, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.7272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCsS +""", +) + +entry( + index = 1554, + label = "C2H3S2 + C9H12 <=> C2H4S2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00606, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.969, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CSS +""", +) + +entry( + index = 1555, + label = "C3H5S2 + C9H12 <=> C3H6S2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00107, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.7138, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CSCsS +""", +) + +entry( + index = 1556, + label = "C3H3S-2 + C9H12 <=> C3H4S-2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000946, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.6352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtS +""", +) + +entry( + index = 1557, + label = "C4H5S + C9H12 <=> C4H6S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000248, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (29.7064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCsS +""", +) + +entry( + index = 1558, + label = "C7H7S + C9H12 <=> C7H8S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000447, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.9616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CbS +""", +) + +entry( + index = 1559, + label = "C8H9S + C9H12 <=> C8H10S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000108, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CbCsS +""", +) + +entry( + index = 1560, + label = "CHS + C9H12 <=> CH2S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00835, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.3504, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;CS_pri_rad +""", +) + +entry( + index = 1561, + label = "C4H3 + C9H12 <=> C4H4 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000263, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/Ct +""", +) + +entry( + index = 1562, + label = "C9H12 + C2H3S <=> C2H4S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00355, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.2376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Cs +""", +) + +entry( + index = 1563, + label = "CHS2 + C9H12 <=> CH2S2 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00731, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.4008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/S +""", +) + +entry( + index = 1564, + label = "C3H3S-3 + C9H12 <=> C3H4S-3 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0035, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.2288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Cd +""", +) + +entry( + index = 1565, + label = "C3HS + C9H12 <=> C3H2S + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00978, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (70.2912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Ct +""", +) + +entry( + index = 1566, + label = "H + C2H4 <=> H2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.448, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;H_rad +""", +) + +entry( + index = 1567, + label = "CH3_p23 + C2H4 <=> CH4b + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.03432, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (86.6506, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_methyl +""", +) + +entry( + index = 1568, + label = "C2H4 + C3H7 <=> C3H8 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00832, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.9944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/NonDeC +""", +) + +entry( + index = 1569, + label = "C2H4 + C4H9-4 <=> iC4H10b + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01016, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.4757, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/Cs3 +""", +) + +entry( + index = 1570, + label = "C2H4 + C3H5 <=> C3H6 + C2H3", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.1856, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (123.93, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cd +""", +) + +entry( + index = 1571, + label = "C2H4 + C4H7-4 <=> C4H8-4 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.07, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (112.048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdCs +""", +) + +entry( + index = 1572, + label = "C5H9-5 + C2H4 <=> C5H10-3 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01332, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (107.529, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CdCs2 +""", +) + +entry( + index = 1573, + label = "C5H7-2 + C2H4 <=> C5H8-2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.28, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (150.247, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdCd +""", +) + +entry( + index = 1574, + label = "C2H4 + C6H9 <=> C6H10 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01532, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (142.256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CdCdCs +""", +) + +entry( + index = 1575, + label = "C3H3-2 + C2H4 <=> C3H4 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0472, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (118.909, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Ct +""", +) + +entry( + index = 1576, + label = "C4H5-5 + C2H4 <=> C4H6 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01904, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (106.064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtCs +""", +) + +entry( + index = 1577, + label = "C5H7-3 + C2H4 <=> C5H8 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00872, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (103.931, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CtCs2 +""", +) + +entry( + index = 1578, + label = "C5H3 + C2H4 <=> C5H4 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0852, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (116.315, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtCt +""", +) + +entry( + index = 1579, + label = "C6H5-2 + C2H4 <=> C6H6-2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0042, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (120.918, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CtCtCs +""", +) + +entry( + index = 1580, + label = "C2H4 + C7H7 <=> C7H8 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.086, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (113.102, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cb +""", +) + +entry( + index = 1581, + label = "C2H4 + C8H9 <=> C8H10 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0444, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (102.157, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CbCs +""", +) + +entry( + index = 1582, + label = "C2H4 + C9H11 <=> C9H12 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.002652, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (103.763, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CbCs2 +""", +) + +entry( + index = 1583, + label = "C3H5-2 + C2H4 <=> C3H6-2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.02548, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;Cd_rad/NonDeC +""", +) + +entry( + index = 1584, + label = "C4H5-3 + C2H4 <=> C4H6-4 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01708, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.7392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;Cd_rad/Cd +""", +) + +entry( + index = 1585, + label = "C2H4 + C6H5 <=> C6H6 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0472, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;Cb_rad +""", +) + +entry( + index = 1586, + label = "C3H3 + C2H4 <=> C3H4-1 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1052, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (92.8848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;Cd_Cdd_rad/H +""", +) + +entry( + index = 1587, + label = "CH3S-2 + C2H4 <=> CH3SH_r2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01372, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (94.2655, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H2/S +""", +) + +entry( + index = 1588, + label = "C2H5S + C2H4 <=> C2H6S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0468, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.383, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CsS +""", +) + +entry( + index = 1589, + label = "C3H7S + C2H4 <=> C3H8S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.03316, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.2995, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/Cs2S +""", +) + +entry( + index = 1590, + label = "C2H4 + C2H3S-2 <=> C2H4S-2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.112, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (112.968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H2/CS +""", +) + +entry( + index = 1591, + label = "C3H5S + C2H4 <=> C3H6S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.2128, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (125.102, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CSCs +""", +) + +entry( + index = 1592, + label = "C2H4 + C4H7S <=> C4H8S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1196, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (135.143, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CSCs2 +""", +) + +entry( + index = 1593, + label = "C2H3S-3 + C2H4 <=> C2H4S-3 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.088, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;Cd_rad/NonDeS +""", +) + +entry( + index = 1594, + label = "C3H3S + C2H4 <=> C3H4S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.148, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (89.956, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;Cd_rad/CS +""", +) + +entry( + index = 1595, + label = "C3H5S-2 + C2H4 <=> C3H6S-2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.2216, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (128.742, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdS +""", +) + +entry( + index = 1596, + label = "C4H7S-2 + C2H4 <=> C4H8S-2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.03476, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (124.265, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CdCsS +""", +) + +entry( + index = 1597, + label = "C2H3S2 + C2H4 <=> C2H4S2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.744, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (176.732, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CSS +""", +) + +entry( + index = 1598, + label = "C3H5S2 + C2H4 <=> C3H6S2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.564, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (175.477, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CSCsS +""", +) + +entry( + index = 1599, + label = "C3H3S-2 + C2H4 <=> C3H4S-2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1124, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (112.257, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtS +""", +) + +entry( + index = 1600, + label = "C4H5S + C2H4 <=> C4H6S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.054, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (108.784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CtCsS +""", +) + +entry( + index = 1601, + label = "C7H7S + C2H4 <=> C7H8S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0532, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (116.232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/H/CbS +""", +) + +entry( + index = 1602, + label = "C8H9S + C2H4 <=> C8H10S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0234, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (105.353, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;C_rad/CbCsS +""", +) + +entry( + index = 1603, + label = "CHS + C2H4 <=> CH2S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1276, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (73.6384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;CS_pri_rad +""", +) + +entry( + index = 1604, + label = "C2H4 + C2H3S <=> C2H4S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0992, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.8016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;CS_rad/Cs +""", +) + +entry( + index = 1605, + label = "C4H3 + C2H4 <=> C4H4 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.004, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.4424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;Cd_rad/Ct +""", +) + +entry( + index = 1606, + label = "CHS2 + C2H4 <=> CH2S2 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.152, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (83.68, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;CS_rad/S +""", +) + +entry( + index = 1607, + label = "C2H4 + C3H3S-3 <=> C3H4S-3 + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0532, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (84.9352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;CS_rad/Cd +""", +) + +entry( + index = 1608, + label = "C3HS + C2H4 <=> C3H2S + C2H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1492, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (99.9976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_pri;CS_rad/Ct +""", +) + +entry( + index = 1609, + label = "C3H5 + C3H6-2 <=> C3H6 + C3H5-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0406, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (124.474, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cd +""", +) + +entry( + index = 1610, + label = "C4H7-4 + C3H6-2 <=> C4H8-4 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0126, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (112.591, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdCs +""", +) + +entry( + index = 1611, + label = "C5H9-5 + C3H6-2 <=> C5H10-3 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00195, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (108.073, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCs2 +""", +) + +entry( + index = 1612, + label = "C5H7-2 + C3H6-2 <=> C5H8-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0503, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (150.791, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdCd +""", +) + +entry( + index = 1613, + label = "C6H9 + C3H6-2 <=> C6H10 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00225, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (123.01, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCdCs +""", +) + +entry( + index = 1614, + label = "C3H3-2 + C3H6-2 <=> C3H4 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0104, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (119.453, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Ct +""", +) + +entry( + index = 1615, + label = "C4H5-5 + C3H6-2 <=> C4H6 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0034, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (106.608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtCs +""", +) + +entry( + index = 1616, + label = "C5H7-3 + C3H6-2 <=> C5H8 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00128, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (104.474, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCs2 +""", +) + +entry( + index = 1617, + label = "C5H3 + C3H6-2 <=> C5H4 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0153, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (97.4872, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtCt +""", +) + +entry( + index = 1618, + label = "C6H5-2 + C3H6-2 <=> C6H6-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000613, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (101.253, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCtCs +""", +) + +entry( + index = 1619, + label = "C3H6-2 + C7H7 <=> C7H8 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0189, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (113.646, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cb +""", +) + +entry( + index = 1620, + label = "C3H6-2 + C8H9 <=> C8H10 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00792, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (102.7, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CbCs +""", +) + +entry( + index = 1621, + label = "C3H6-2 + C9H11 <=> C9H12 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000387, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (104.307, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CbCs2 +""", +) + +entry( + index = 1622, + label = "C4H5-3 + C3H6-2 <=> C4H6-4 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00455, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/Cd +""", +) + +entry( + index = 1623, + label = "C3H6-2 + C6H5 <=> C6H6 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0126, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;Cb_rad +""", +) + +entry( + index = 1624, + label = "C4H3 + C3H6-2 <=> C4H4 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00107, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.8192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/Ct +""", +) + +entry( + index = 1625, + label = "CH3S-2 + C3H6-2 <=> CH3SH_r2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00353, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (94.8094, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/S +""", +) + +entry( + index = 1626, + label = "C2H5S + C3H6-2 <=> C2H6S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00985, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.9269, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CsS +""", +) + +entry( + index = 1627, + label = "C3H7S + C3H6-2 <=> C3H8S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00569, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.8434, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/Cs2S +""", +) + +entry( + index = 1628, + label = "C3H6-2 + C2H3S-2 <=> C2H4S-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0205, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (96.6504, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/CS +""", +) + +entry( + index = 1629, + label = "C3H5S + C3H6-2 <=> C3H6S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0317, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (107.947, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CSCs +""", +) + +entry( + index = 1630, + label = "C3H6-2 + C4H7S <=> C4H8S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0146, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (117.57, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CSCs2 +""", +) + +entry( + index = 1631, + label = "C2H3S-3 + C3H6-2 <=> C2H4S-3 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0161, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.9912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/NonDeS +""", +) + +entry( + index = 1632, + label = "C3H3S + C3H6-2 <=> C3H4S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0394, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (80.3328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/CS +""", +) + +entry( + index = 1633, + label = "C3H5S-2 + C3H6-2 <=> C3H6S-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0468, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (129.286, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdS +""", +) + +entry( + index = 1634, + label = "C4H7S-2 + C3H6-2 <=> C4H8S-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00599, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (124.809, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCsS +""", +) + +entry( + index = 1635, + label = "C2H3S2 + C3H6-2 <=> C2H4S2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.307, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (177.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CSS +""", +) + +entry( + index = 1636, + label = "C3H5S2 + C3H6-2 <=> C3H6S2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0811, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (176.021, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CSCsS +""", +) + +entry( + index = 1637, + label = "C3H3S-2 + C3H6-2 <=> C3H4S-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0238, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (112.801, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtS +""", +) + +entry( + index = 1638, + label = "C4H5S + C3H6-2 <=> C4H6S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00931, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (108.198, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCsS +""", +) + +entry( + index = 1639, + label = "C7H7S + C3H6-2 <=> C7H8S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0112, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (116.775, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CbS +""", +) + +entry( + index = 1640, + label = "C8H9S + C3H6-2 <=> C8H10S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00403, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (105.897, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CbCsS +""", +) + +entry( + index = 1641, + label = "CHS + C3H6-2 <=> CH2S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.034, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.4336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;CS_pri_rad +""", +) + +entry( + index = 1642, + label = "C3H6-2 + C2H3S <=> C2H4S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0216, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Cs +""", +) + +entry( + index = 1643, + label = "C3H3 + C3H6-2 <=> C3H4-1 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.023, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (93.4287, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_Cdd_rad/H +""", +) + +entry( + index = 1644, + label = "CHS2 + C3H6-2 <=> CH2S2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0391, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/S +""", +) + +entry( + index = 1645, + label = "C3H3S-3 + C3H6-2 <=> C3H4S-3 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0142, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (75.312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Cd +""", +) + +entry( + index = 1646, + label = "C3HS + C3H6-2 <=> C3H2S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0398, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (90.3744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Ct +""", +) + +entry( + index = 1647, + label = "H + C4H6-4 <=> H2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.73, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;H_rad +""", +) + +entry( + index = 1648, + label = "CH3_p23 + C4H6-4 <=> CH4b + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01728, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.1287, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_methyl +""", +) + +entry( + index = 1649, + label = "C4H6-4 + C2H5 <=> C2H6 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00296, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cs +""", +) + +entry( + index = 1650, + label = "C4H6-4 + C3H7 <=> C3H8 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00418, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.932, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/NonDeC +""", +) + +entry( + index = 1651, + label = "C4H6-4 + C4H9-4 <=> iC4H10b + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00514, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.932, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/Cs3 +""", +) + +entry( + index = 1652, + label = "C4H6-4 + C3H5 <=> C3H6 + C4H5-3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0936, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (87.864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cd +""", +) + +entry( + index = 1653, + label = "C4H7-4 + C4H6-4 <=> C4H8-4 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0354, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (95.3952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdCs +""", +) + +entry( + index = 1654, + label = "C4H6-4 + C5H9-5 <=> C5H10-3 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00672, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (97.4872, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCs2 +""", +) + +entry( + index = 1655, + label = "C5H7-2 + C4H6-4 <=> C5H8-2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1412, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (130.122, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdCd +""", +) + +entry( + index = 1656, + label = "C4H6-4 + C6H9 <=> C6H10 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00772, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (131.796, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCdCs +""", +) + +entry( + index = 1657, + label = "C3H3-2 + C4H6-4 <=> C3H4 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0238, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (73.3874, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Ct +""", +) + +entry( + index = 1658, + label = "C4H5-5 + C4H6-4 <=> C4H6 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0096, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (78.6592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtCs +""", +) + +entry( + index = 1659, + label = "C5H7-3 + C4H6-4 <=> C5H8 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0044, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.4248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCs2 +""", +) + +entry( + index = 1660, + label = "C5H3 + C4H6-4 <=> C5H4 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0428, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (105.855, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtCt +""", +) + +entry( + index = 1661, + label = "C6H5-2 + C4H6-4 <=> C6H6-2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0021, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (110.458, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCtCs +""", +) + +entry( + index = 1662, + label = "C4H6-4 + C7H7 <=> C7H8 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0434, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (79.0776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cb +""", +) + +entry( + index = 1663, + label = "C4H6-4 + C8H9 <=> C8H10 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0224, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.8432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CbCs +""", +) + +entry( + index = 1664, + label = "C4H6-4 + C9H11 <=> C9H12 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001336, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (81.1696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CbCs2 +""", +) + +entry( + index = 1665, + label = "C2H3 + C4H6-4 <=> C2H4 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01864, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;Cd_pri_rad +""", +) + +entry( + index = 1666, + label = "C3H5-2 + C4H6-4 <=> C3H6-2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01284, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/NonDeC +""", +) + +entry( + index = 1667, + label = "C4H6-4 + C6H5 <=> C6H6 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0238, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;Cb_rad +""", +) + +entry( + index = 1668, + label = "C4H3 + C4H6-4 <=> C4H4 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00202, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/Ct +""", +) + +entry( + index = 1669, + label = "CH3S-2 + C4H6-4 <=> CH3SH_r2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00692, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.484, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/S +""", +) + +entry( + index = 1670, + label = "C2H5S + C4H6-4 <=> C2H6S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0236, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.484, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CsS +""", +) + +entry( + index = 1671, + label = "C3H7S + C4H6-4 <=> C3H8S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01672, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.6472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/Cs2S +""", +) + +entry( + index = 1672, + label = "C4H6-4 + C2H3S-2 <=> C2H4S-2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0566, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (102.508, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/CS +""", +) + +entry( + index = 1673, + label = "C4H6-4 + C3H5S <=> C3H6S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1072, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (115.06, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CSCs +""", +) + +entry( + index = 1674, + label = "C4H6-4 + C4H7S <=> C4H8S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0602, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (125.102, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CSCs2 +""", +) + +entry( + index = 1675, + label = "C2H3S-3 + C4H6-4 <=> C2H4S-3 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0444, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/NonDeS +""", +) + +entry( + index = 1676, + label = "C3H3S + C4H6-4 <=> C3H4S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0744, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (79.496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/CS +""", +) + +entry( + index = 1677, + label = "C3H5S-2 + C4H6-4 <=> C3H6S-2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1118, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (103.345, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdS +""", +) + +entry( + index = 1678, + label = "C4H7S-2 + C4H6-4 <=> C4H8S-2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01752, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (102.926, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCsS +""", +) + +entry( + index = 1679, + label = "C2H3S2 + C4H6-4 <=> C2H4S2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.88, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (143.093, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CSS +""", +) + +entry( + index = 1680, + label = "C3H5S2 + C4H6-4 <=> C3H6S2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.284, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (148.532, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CSCsS +""", +) + +entry( + index = 1681, + label = "C3H3S-2 + C4H6-4 <=> C3H4S-2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0568, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (94.9768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtS +""", +) + +entry( + index = 1682, + label = "C4H5S + C4H6-4 <=> C4H6S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0272, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (98.324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCsS +""", +) + +entry( + index = 1683, + label = "C7H7S + C4H6-4 <=> C7H8S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0268, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (93.7216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CbS +""", +) + +entry( + index = 1684, + label = "C8H9S + C4H6-4 <=> C8H10S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01178, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (89.956, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CbCsS +""", +) + +entry( + index = 1685, + label = "CHS + C4H6-4 <=> CH2S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0642, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (63.5968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;CS_pri_rad +""", +) + +entry( + index = 1686, + label = "C4H6-4 + C2H3S <=> C2H4S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Cs +""", +) + +entry( + index = 1687, + label = "CHS2 + C4H6-4 <=> CH2S2 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0766, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (73.22, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/S +""", +) + +entry( + index = 1688, + label = "C3H3 + C4H6-4 <=> C3H4-1 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.053, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (76.9856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;Cd_Cdd_rad/H +""", +) + +entry( + index = 1689, + label = "C4H6-4 + C3H3S-3 <=> C3H4S-3 + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.027, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.4752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Cd +""", +) + +entry( + index = 1690, + label = "C3HS + C4H6-4 <=> C3H2S + C4H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0752, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (89.5376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Ct +""", +) + +entry( + index = 1691, + label = "CH3_p23 + C6H6 <=> CH4b + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.063, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (102.006, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_methyl +""", +) + +entry( + index = 1692, + label = "C6H6 + C3H7 <=> C3H8 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.01524, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.3497, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/NonDeC +""", +) + +entry( + index = 1693, + label = "C6H6 + C4H9-4 <=> iC4H10b + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.01866, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.831, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/Cs3 +""", +) + +entry( + index = 1694, + label = "C3H5 + C6H6 <=> C3H6 + C6H5", + degeneracy = 12.0, + kinetics = Arrhenius( + A = (0.3408, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (139.285, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cd +""", +) + +entry( + index = 1695, + label = "C4H7-4 + C6H6 <=> C4H8-4 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.129, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (127.403, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CdCs +""", +) + +entry( + index = 1696, + label = "C5H9-5 + C6H6 <=> C5H10-3 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.02442, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (122.884, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/CdCs2 +""", +) + +entry( + index = 1697, + label = "C5H7-2 + C6H6 <=> C5H8-2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.5142, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (165.603, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CdCd +""", +) + +entry( + index = 1698, + label = "C6H9 + C6H6 <=> C6H10 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.02808, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (150.206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/CdCdCs +""", +) + +entry( + index = 1699, + label = "C3H3-2 + C6H6 <=> C3H4 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.087, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (134.265, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H2/Ct +""", +) + +entry( + index = 1700, + label = "C4H5-5 + C6H6 <=> C4H6 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.03492, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (121.42, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CtCs +""", +) + +entry( + index = 1701, + label = "C5H7-3 + C6H6 <=> C5H8 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.01602, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (119.286, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/CtCs2 +""", +) + +entry( + index = 1702, + label = "C5H3 + C6H6 <=> C5H4 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.156, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (124.265, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CtCt +""", +) + +entry( + index = 1703, + label = "C6H5-2 + C6H6 <=> C6H6-2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.00768, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (128.867, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/CtCtCs +""", +) + +entry( + index = 1704, + label = "C7H7 + C6H6 <=> C7H8 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.1578, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (128.457, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cb +""", +) + +entry( + index = 1705, + label = "C8H9 + C6H6 <=> C8H10 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.081, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (117.512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CbCs +""", +) + +entry( + index = 1706, + label = "C6H6 + C9H11 <=> C9H12 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.004866, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (119.118, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/CbCs2 +""", +) + +entry( + index = 1707, + label = "C2H3 + C6H6 <=> C2H4 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.0678, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;Cd_pri_rad +""", +) + +entry( + index = 1708, + label = "C3H5-2 + C6H6 <=> C3H6-2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.0468, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.2376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;Cd_rad/NonDeC +""", +) + +entry( + index = 1709, + label = "C4H5-3 + C6H6 <=> C4H6-4 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.03132, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (65.6888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;Cd_rad/Cd +""", +) + +entry( + index = 1710, + label = "C3H3 + C6H6 <=> C3H4-1 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.1926, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (108.24, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;Cd_Cdd_rad/H +""", +) + +entry( + index = 1711, + label = "CH3S-2 + C6H6 <=> CH3SH_r2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.02514, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (109.621, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H2/S +""", +) + +entry( + index = 1712, + label = "C2H5S + C6H6 <=> C2H6S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.0858, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (97.7382, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CsS +""", +) + +entry( + index = 1713, + label = "C3H7S + C6H6 <=> C3H8S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.0606, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (87.6548, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/Cs2S +""", +) + +entry( + index = 1714, + label = "C2H3S-2 + C6H6 <=> C2H4S-2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.2058, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (120.918, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H2/CS +""", +) + +entry( + index = 1715, + label = "C3H5S + C6H6 <=> C3H6S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.3906, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (133.051, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CSCs +""", +) + +entry( + index = 1716, + label = "C4H7S + C6H6 <=> C4H8S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.2196, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (143.093, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/CSCs2 +""", +) + +entry( + index = 1717, + label = "C2H3S-3 + C6H6 <=> C2H4S-3 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.162, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (42.2584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;Cd_rad/NonDeS +""", +) + +entry( + index = 1718, + label = "C3H3S + C6H6 <=> C3H4S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.2712, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (97.9056, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;Cd_rad/CS +""", +) + +entry( + index = 1719, + label = "C3H5S-2 + C6H6 <=> C3H6S-2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.4068, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (144.097, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CdS +""", +) + +entry( + index = 1720, + label = "C4H7S-2 + C6H6 <=> C4H8S-2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.0636, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (139.62, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/CdCsS +""", +) + +entry( + index = 1721, + label = "C2H3S2 + C6H6 <=> C2H4S2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (3.204, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (192.087, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CSS +""", +) + +entry( + index = 1722, + label = "C3H5S2 + C6H6 <=> C3H6S2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.038, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (190.832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/CSCsS +""", +) + +entry( + index = 1723, + label = "C3H3S-2 + C6H6 <=> C3H4S-2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.2064, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (127.612, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CtS +""", +) + +entry( + index = 1724, + label = "C4H5S + C6H6 <=> C4H6S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.099, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (123.01, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/CtCsS +""", +) + +entry( + index = 1725, + label = "C7H7S + C6H6 <=> C7H8S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.0978, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (131.587, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/H/CbS +""", +) + +entry( + index = 1726, + label = "C8H9S + C6H6 <=> C8H10S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.0429, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (120.708, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;C_rad/CbCsS +""", +) + +entry( + index = 1727, + label = "CHS + C6H6 <=> CH2S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.234, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.0064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;CS_pri_rad +""", +) + +entry( + index = 1728, + label = "C6H6 + C2H3S <=> C2H4S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.1818, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (80.7512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;CS_rad/Cs +""", +) + +entry( + index = 1729, + label = "CHS2 + C6H6 <=> CH2S2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.2784, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (91.6296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;CS_rad/S +""", +) + +entry( + index = 1730, + label = "C3H3S-3 + C6H6 <=> C3H4S-3 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.0978, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (92.8848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;CS_rad/Cd +""", +) + +entry( + index = 1731, + label = "C3HS + C6H6 <=> C3H2S + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.2742, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (107.947, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;CS_rad/Ct +""", +) + +entry( + index = 1732, + label = "C4H3 + C6H6 <=> C4H4 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.00738, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;Cd_rad/Ct +""", +) + +entry( + index = 1733, + label = "H + C3H4-1 <=> H2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (6.52, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;H_rad +""", +) + +entry( + index = 1734, + label = "C4H4 + CH3_p23 <=> CH4b + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00698, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (79.6215, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_methyl +""", +) + +entry( + index = 1735, + label = "C4H4 + C2H5 <=> C2H6 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0012, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.9274, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cs +""", +) + +entry( + index = 1736, + label = "C4H4 + C3H7 <=> C3H8 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00169, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.9653, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/NonDeC +""", +) + +entry( + index = 1737, + label = "C4H4 + C4H9-4 <=> iC4H10b + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00207, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.4466, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/Cs3 +""", +) + +entry( + index = 1738, + label = "C4H4 + C3H5 <=> C3H6 + C4H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0378, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (116.901, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cd +""", +) + +entry( + index = 1739, + label = "C4H4 + C4H7-4 <=> C4H8-4 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0143, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (105.018, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdCs +""", +) + +entry( + index = 1740, + label = "C4H4 + C5H9-5 <=> C5H10-3 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00271, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (100.5, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCs2 +""", +) + +entry( + index = 1741, + label = "C4H4 + C5H7-2 <=> C5H8-2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.057, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (143.218, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdCd +""", +) + +entry( + index = 1742, + label = "C4H4 + C6H9 <=> C6H10 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00312, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (122.173, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCdCs +""", +) + +entry( + index = 1743, + label = "C3H3-2 + C4H4 <=> C3H4 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00965, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (111.88, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Ct +""", +) + +entry( + index = 1744, + label = "C4H4 + C4H5-5 <=> C4H6 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00388, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (99.0353, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtCs +""", +) + +entry( + index = 1745, + label = "C4H4 + C5H7-3 <=> C5H8 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00178, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (96.9014, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCs2 +""", +) + +entry( + index = 1746, + label = "C5H3 + C4H4 <=> C5H4 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0173, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (96.232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtCt +""", +) + +entry( + index = 1747, + label = "C6H5-2 + C4H4 <=> C6H6-2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000851, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (100.834, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCtCs +""", +) + +entry( + index = 1748, + label = "C4H4 + C7H7 <=> C7H8 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0175, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (106.073, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cb +""", +) + +entry( + index = 1749, + label = "C4H4 + C8H9 <=> C8H10 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00901, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (95.1274, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CbCs +""", +) + +entry( + index = 1750, + label = "C4H4 + C9H11 <=> C9H12 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00054, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (96.7341, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CbCs2 +""", +) + +entry( + index = 1751, + label = "C4H4 + C2H3 <=> C2H4 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00753, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;Cd_pri_rad +""", +) + +entry( + index = 1752, + label = "C4H4 + C3H5-2 <=> C3H6-2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00519, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.2048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/NonDeC +""", +) + +entry( + index = 1753, + label = "C4H4 + C4H5-3 <=> C4H6-4 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00347, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.4928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/Cd +""", +) + +entry( + index = 1754, + label = "C4H4 + C6H5 <=> C6H6 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00958, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;Cb_rad +""", +) + +entry( + index = 1755, + label = "C4H4 + C3H3 <=> C3H4-1 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0214, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (85.8557, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;Cd_Cdd_rad/H +""", +) + +entry( + index = 1756, + label = "CH3_p23 + C3H4-1 <=> CH4b + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1548, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.4304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_methyl +""", +) + +entry( + index = 1757, + label = "C4H4 + CH3S-2 <=> CH3SH_r2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00279, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (87.2364, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/S +""", +) + +entry( + index = 1758, + label = "C3H4-1 + C2H5 <=> C2H6 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0218, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cs +""", +) + +entry( + index = 1759, + label = "C4H4 + C2H5S <=> C2H6S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00955, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (75.3538, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CsS +""", +) + +entry( + index = 1760, + label = "C3H4-1 + C3H7 <=> C3H8 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.02524, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/NonDeC +""", +) + +entry( + index = 1761, + label = "C4H4 + C3H7S <=> C3H8S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00675, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (65.2704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/Cs2S +""", +) + +entry( + index = 1762, + label = "C3H4-1 + C4H9-4 <=> iC4H10b + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0254, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/Cs3 +""", +) + +entry( + index = 1763, + label = "C4H4 + C2H3S-2 <=> C2H4S-2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0228, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (92.8848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/CS +""", +) + +entry( + index = 1764, + label = "C3H4-1 + C3H5 <=> C3H6 + C3H3", + degeneracy = 8.0, + kinetics = Arrhenius( + A = (0.2176, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cd +""", +) + +entry( + index = 1765, + label = "C4H4 + C3H5S <=> C3H6S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0433, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (105.018, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CSCs +""", +) + +entry( + index = 1766, + label = "C3H4-1 + C4H7-4 <=> C4H8-4 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0676, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (63.5968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdCs +""", +) + +entry( + index = 1767, + label = "C4H4 + C4H7S <=> C4H8S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0243, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (115.478, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CSCs2 +""", +) + +entry( + index = 1768, + label = "C3H4-1 + C5H9-5 <=> C5H10-3 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01052, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCs2 +""", +) + +entry( + index = 1769, + label = "C4H4 + C2H3S-3 <=> C2H4S-3 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0179, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/NonDeS +""", +) + +entry( + index = 1770, + label = "C3H4-1 + C5H7-2 <=> C5H8-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0852, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (86.1904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdCd +""", +) + +entry( + index = 1771, + label = "C4H4 + C3H3S <=> C3H4S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0301, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.8728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/CS +""", +) + +entry( + index = 1772, + label = "C3H4-1 + C6H9 <=> C6H10 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.003812, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (83.68, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCdCs +""", +) + +entry( + index = 1773, + label = "C4H4 + C3H5S-2 <=> C3H6S-2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0452, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (121.713, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdS +""", +) + +entry( + index = 1774, + label = "C3H3-2 + C3H4-1 <=> C3H4 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0556, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Ct +""", +) + +entry( + index = 1775, + label = "C4H4 + C4H7S-2 <=> C4H8S-2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00708, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (117.236, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCsS +""", +) + +entry( + index = 1776, + label = "C4H5-5 + C3H4-1 <=> C4H6 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01828, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.8608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtCs +""", +) + +entry( + index = 1777, + label = "C4H4 + C2H3S2 <=> C2H4S2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.355, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (169.703, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CSS +""", +) + +entry( + index = 1778, + label = "C5H7-3 + C3H4-1 <=> C5H8 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00688, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (45.6056, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCs2 +""", +) + +entry( + index = 1779, + label = "C4H4 + C3H5S2 <=> C3H6S2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.115, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (168.448, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CSCsS +""", +) + +entry( + index = 1780, + label = "C5H3 + C3H4-1 <=> C5H4 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.02584, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtCt +""", +) + +entry( + index = 1781, + label = "C4H4 + C3H3S-2 <=> C3H4S-2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0229, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (105.228, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtS +""", +) + +entry( + index = 1782, + label = "C6H5-2 + C3H4-1 <=> C6H6-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00104, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.9232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCtCs +""", +) + +entry( + index = 1783, + label = "C4H5S + C4H4 <=> C4H6S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.011, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (100.625, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCsS +""", +) + +entry( + index = 1784, + label = "C3H4-1 + C7H7 <=> C7H8 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1008, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.8816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cb +""", +) + +entry( + index = 1785, + label = "C4H4 + C7H7S <=> C7H8S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0108, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (109.202, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CbS +""", +) + +entry( + index = 1786, + label = "C3H4-1 + C8H9 <=> C8H10 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0424, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.6264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CbCs +""", +) + +entry( + index = 1787, + label = "C4H4 + C8H9S <=> C8H10S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00476, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (98.324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CbCsS +""", +) + +entry( + index = 1788, + label = "C3H4-1 + C9H11 <=> C9H12 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.002088, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.3504, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CbCs2 +""", +) + +entry( + index = 1789, + label = "CHS + C4H4 <=> CH2S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0259, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.9736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;CS_pri_rad +""", +) + +entry( + index = 1790, + label = "C2H3 + C3H4-1 <=> C2H4 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1668, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_pri_rad +""", +) + +entry( + index = 1791, + label = "C4H4 + C2H3S <=> C2H4S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0202, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.7184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Cs +""", +) + +entry( + index = 1792, + label = "C3H4-1 + C3H5-2 <=> C3H6-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0944, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/NonDeC +""", +) + +entry( + index = 1793, + label = "CHS2 + C4H4 <=> CH2S2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0309, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (63.5968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/S +""", +) + +entry( + index = 1794, + label = "C4H5-3 + C3H4-1 <=> C4H6-4 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0772, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.4008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/Cd +""", +) + +entry( + index = 1795, + label = "C4H4 + C3H3S-3 <=> C3H4S-3 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0109, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Cd +""", +) + +entry( + index = 1796, + label = "C3H4-1 + C6H5 <=> C6H6 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.2124, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;Cb_rad +""", +) + +entry( + index = 1797, + label = "C4H4 + C3HS <=> C3H2S + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0304, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (79.9144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Ct +""", +) + +entry( + index = 1798, + label = "H + CH3SH_r2 <=> H2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.1668, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;H_rad +""", +) + +entry( + index = 1799, + label = "C4H3 + C3H4-1 <=> C4H4 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01808, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/Ct +""", +) + +entry( + index = 1800, + label = "CH3SH_r2 + CH3_p23 <=> CH4b + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00396, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_methyl +""", +) + +entry( + index = 1801, + label = "CH3S-2 + C3H4-1 <=> CH3SH_r2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0488, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.8904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/S +""", +) + +entry( + index = 1802, + label = "CH3SH_r2 + C2H5 <=> C2H6 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000654, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.7776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cs +""", +) + +entry( + index = 1803, + label = "C2H5S + C3H4-1 <=> C2H6S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1372, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CsS +""", +) + +entry( + index = 1804, + label = "CH3SH_r2 + C3H7 <=> C3H8 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000888, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/NonDeC +""", +) + +entry( + index = 1805, + label = "C3H7S + C3H4-1 <=> C3H8S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0796, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/Cs2S +""", +) + +entry( + index = 1806, + label = "CH3SH_r2 + C4H9-4 <=> iC4H10b + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00105, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/Cs3 +""", +) + +entry( + index = 1807, + label = "C3H4-1 + C2H3S-2 <=> C2H4S-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.078, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/CS +""", +) + +entry( + index = 1808, + label = "CH3SH_r2 + C3H5 <=> C3H6 + CH3S-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.01692, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (65.6888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cd +""", +) + +entry( + index = 1809, + label = "C3H4-1 + C3H5S <=> C3H6S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1216, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.3832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CSCs +""", +) + +entry( + index = 1810, + label = "CH3SH_r2 + C4H7-4 <=> C4H8-4 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00618, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.8728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdCs +""", +) + +entry( + index = 1811, + label = "C3H4-1 + C4H7S <=> C4H8S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.056, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (77.8224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CSCs2 +""", +) + +entry( + index = 1812, + label = "CH3SH_r2 + C5H9-5 <=> C5H10-3 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001128, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.036, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CdCs2 +""", +) + +entry( + index = 1813, + label = "C2H3S-3 + C3H4-1 <=> C2H4S-3 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0616, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/NonDeS +""", +) + +entry( + index = 1814, + label = "CH3SH_r2 + C5H7-2 <=> C5H8-2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.02019, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (95.8136, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdCd +""", +) + +entry( + index = 1815, + label = "C3H3S + C3H4-1 <=> C3H4S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.668, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (68.6176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/CS +""", +) + +entry( + index = 1816, + label = "CH3SH_r2 + C6H9 <=> C6H10 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001065, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (94.9768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CdCdCs +""", +) + +entry( + index = 1817, + label = "C3H5S-2 + C3H4-1 <=> C3H6S-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.2056, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.0152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdS +""", +) + +entry( + index = 1818, + label = "C3H3-2 + CH3SH_r2 <=> C3H4 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00432, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Ct +""", +) + +entry( + index = 1819, + label = "C4H7S-2 + C3H4-1 <=> C4H8S-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0264, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.4128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCsS +""", +) + +entry( + index = 1820, + label = "C4H5-5 + CH3SH_r2 <=> C4H6 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001674, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.1368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtCs +""", +) + +entry( + index = 1821, + label = "C2H3S2 + C3H4-1 <=> C2H4S2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.964, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (93.3032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CSS +""", +) + +entry( + index = 1822, + label = "C5H7-3 + CH3SH_r2 <=> C5H8 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000741, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.5552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CtCs2 +""", +) + +entry( + index = 1823, + label = "C3H5S2 + C3H4-1 <=> C3H6S2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.2556, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (94.5584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CSCsS +""", +) + +entry( + index = 1824, + label = "C5H3 + CH3SH_r2 <=> C5H4 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00612, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.9648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtCt +""", +) + +entry( + index = 1825, + label = "C3H3S-2 + C3H4-1 <=> C3H4S-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.1044, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.6472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtS +""", +) + +entry( + index = 1826, + label = "C6H5-2 + CH3SH_r2 <=> C6H6-2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0002907, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (73.22, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CtCtCs +""", +) + +entry( + index = 1827, + label = "C4H5S + C3H4-1 <=> C4H6S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0412, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.8104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCsS +""", +) + +entry( + index = 1828, + label = "CH3SH_r2 + C7H7 <=> C7H8 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00786, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.9024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cb +""", +) + +entry( + index = 1829, + label = "C7H7S + C3H4-1 <=> C7H8S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0492, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CbS +""", +) + +entry( + index = 1830, + label = "CH3SH_r2 + C8H9 <=> C8H10 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0039, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.3208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CbCs +""", +) + +entry( + index = 1831, + label = "C8H9S + C3H4-1 <=> C8H10S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.01776, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.4424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CbCsS +""", +) + +entry( + index = 1832, + label = "CH3SH_r2 + C9H11 <=> C9H12 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0002244, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.3, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CbCs2 +""", +) + +entry( + index = 1833, + label = "CHS + C3H4-1 <=> CH2S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.576, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.3, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;CS_pri_rad +""", +) + +entry( + index = 1834, + label = "C2H3 + CH3SH_r2 <=> C2H4 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00426, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;Cd_pri_rad +""", +) + +entry( + index = 1835, + label = "C3H4-1 + C2H3S <=> C2H4S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.3672, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.8608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Cs +""", +) + +entry( + index = 1836, + label = "CH3SH_r2 + C3H5-2 <=> C3H6-2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002832, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;Cd_rad/NonDeC +""", +) + +entry( + index = 1837, + label = "CHS2 + C3H4-1 <=> CH2S2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.544, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.6264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/S +""", +) + +entry( + index = 1838, + label = "CH3SH_r2 + C4H5-3 <=> C4H6-4 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001968, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.4008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;Cd_rad/Cd +""", +) + +entry( + index = 1839, + label = "C3H4-1 + C3H3S-3 <=> C3H4S-3 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.2412, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (63.5968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Cd +""", +) + +entry( + index = 1840, + label = "CH3SH_r2 + C6H5 <=> C6H6 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00543, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;Cb_rad +""", +) + +entry( + index = 1841, + label = "C3HS + C3H4-1 <=> C3H2S + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.676, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (78.6592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Ct +""", +) + +entry( + index = 1842, + label = "C3H3 + CH3SH_r2 <=> C3H4-1 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00957, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;Cd_Cdd_rad/H +""", +) + +entry( + index = 1843, + label = "H + C4H4 <=> H2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.295, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.1586, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/Ct;H_rad +""", +) + +entry( + index = 1844, + label = "C2H5S + CH3SH_r2 <=> C2H6S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001371, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.8904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CsS +""", +) + +entry( + index = 1845, + label = "C3H7S + CH3SH_r2 <=> C3H8S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000933, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/Cs2S +""", +) + +entry( + index = 1846, + label = "CH3SH_r2 + C2H3S-2 <=> C2H4S-2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00309, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (75.7304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H2/CS +""", +) + +entry( + index = 1847, + label = "CH3SH_r2 + C3H5S <=> C3H6S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00564, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (84.9352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CSCs +""", +) + +entry( + index = 1848, + label = "CH3SH_r2 + C4H7S <=> C4H8S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00306, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (92.048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CSCs2 +""", +) + +entry( + index = 1849, + label = "C2H3S-3 + CH3SH_r2 <=> C2H4S-3 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002421, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-2.9288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;Cd_rad/NonDeS +""", +) + +entry( + index = 1850, + label = "CH3SH_r2 + C3H3S <=> C3H4S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01704, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (68.6176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;Cd_rad/CS +""", +) + +entry( + index = 1851, + label = "C3H5S-2 + CH3SH_r2 <=> C3H6S-2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00531, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.9648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdS +""", +) + +entry( + index = 1852, + label = "C4H7S-2 + CH3SH_r2 <=> C4H8S-2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000804, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.036, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CdCsS +""", +) + +entry( + index = 1853, + label = "C2H3S2 + CH3SH_r2 <=> C2H4S2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0126, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (107.11, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CSS +""", +) + +entry( + index = 1854, + label = "C3H5S2 + CH3SH_r2 <=> C3H6S2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00393, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (110.039, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CSCsS +""", +) + +entry( + index = 1855, + label = "C3H3S-2 + CH3SH_r2 <=> C3H4S-2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002697, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (63.5968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtS +""", +) + +entry( + index = 1856, + label = "C4H5S + CH3SH_r2 <=> C4H6S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001248, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.0152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CtCsS +""", +) + +entry( + index = 1857, + label = "C7H7S + CH3SH_r2 <=> C7H8S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001275, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/H/CbS +""", +) + +entry( + index = 1858, + label = "C8H9S + CH3SH_r2 <=> C8H10S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00054, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.6472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;C_rad/CbCsS +""", +) + +entry( + index = 1859, + label = "CHS + CH3SH_r2 <=> CH2S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01467, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.7184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;CS_pri_rad +""", +) + +entry( + index = 1860, + label = "CH3SH_r2 + C2H3S <=> C2H4S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01101, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.5344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;CS_rad/Cs +""", +) + +entry( + index = 1861, + label = "CHS2 + CH3SH_r2 <=> CH2S2 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00459, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.5552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;CS_rad/S +""", +) + +entry( + index = 1862, + label = "CH3SH_r2 + C3H3S-3 <=> C3H4S-3 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00615, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (63.5968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;CS_rad/Cd +""", +) + +entry( + index = 1863, + label = "C3HS + CH3SH_r2 <=> C3H2S + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01722, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (79.0776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;CS_rad/Ct +""", +) + +entry( + index = 1864, + label = "H + C2H6S <=> H2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.262, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;H_rad +""", +) + +entry( + index = 1865, + label = "C2H6S + CH3_p23 <=> CH4b + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00618, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_methyl +""", +) + +entry( + index = 1866, + label = "C2H6S + C2H5 <=> C2H6 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000836, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cs +""", +) + +entry( + index = 1867, + label = "C2H6S + C3H7 <=> C3H8 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000928, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/NonDeC +""", +) + +entry( + index = 1868, + label = "C2H6S + C4H9-4 <=> iC4H10b + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000896, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/Cs3 +""", +) + +entry( + index = 1869, + label = "C2H6S + C3H5 <=> C3H6 + C2H5S", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.02176, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.8104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cd +""", +) + +entry( + index = 1870, + label = "C2H6S + C4H7-4 <=> C4H8-4 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00646, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdCs +""", +) + +entry( + index = 1871, + label = "C2H6S + C5H9-5 <=> C5H10-3 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000966, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.9024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCs2 +""", +) + +entry( + index = 1872, + label = "C2H6S + C5H7-2 <=> C5H8-2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0212, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (80.7512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdCd +""", +) + +entry( + index = 1873, + label = "C2H6S + C6H9 <=> C6H10 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000916, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (78.6592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCdCs +""", +) + +entry( + index = 1874, + label = "C3H3-2 + C2H6S <=> C3H4 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00554, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.9112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Ct +""", +) + +entry( + index = 1875, + label = "C4H5-5 + C2H6S <=> C4H6 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001754, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtCs +""", +) + +entry( + index = 1876, + label = "C5H7-3 + C2H6S <=> C5H8 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000634, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCs2 +""", +) + +entry( + index = 1877, + label = "C5H3 + C2H6S <=> C5H4 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00646, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.484, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtCt +""", +) + +entry( + index = 1878, + label = "C6H5-2 + C2H6S <=> C6H6-2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00025, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.3208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCtCs +""", +) + +entry( + index = 1879, + label = "C2H6S + C7H7 <=> C7H8 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01008, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cb +""", +) + +entry( + index = 1880, + label = "C2H6S + C8H9 <=> C8H10 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00408, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CbCs +""", +) + +entry( + index = 1881, + label = "C2H6S + C9H11 <=> C9H12 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001922, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CbCs2 +""", +) + +entry( + index = 1882, + label = "C2H3 + C2H6S <=> C2H4 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00666, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;Cd_pri_rad +""", +) + +entry( + index = 1883, + label = "C2H6S + C3H5-2 <=> C3H6-2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00362, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/NonDeC +""", +) + +entry( + index = 1884, + label = "C2H6S + C4H5-3 <=> C4H6-4 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00308, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.5432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/Cd +""", +) + +entry( + index = 1885, + label = "C2H6S + C6H5 <=> C6H6 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00848, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;Cb_rad +""", +) + +entry( + index = 1886, + label = "C3H3 + C2H6S <=> C3H4-1 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0123, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.932, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;Cd_Cdd_rad/H +""", +) + +entry( + index = 1887, + label = "CH3S-2 + C2H6S <=> CH3SH_r2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000626, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/S +""", +) + +entry( + index = 1888, + label = "C3H7S + C2H6S <=> C3H8S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00094, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/Cs2S +""", +) + +entry( + index = 1889, + label = "C2H6S + C2H3S-2 <=> C2H4S-2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0033, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.76, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/CS +""", +) + +entry( + index = 1890, + label = "C2H6S + C3H5S <=> C3H6S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00492, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CSCs +""", +) + +entry( + index = 1891, + label = "C2H6S + C4H7S <=> C4H8S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00218, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (77.404, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CSCs2 +""", +) + +entry( + index = 1892, + label = "C2H3S-3 + C2H6S <=> C2H4S-3 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0026, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/NonDeS +""", +) + +entry( + index = 1893, + label = "C2H6S + C3H3S <=> C3H4S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0266, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.76, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/CS +""", +) + +entry( + index = 1894, + label = "C3H5S-2 + C2H6S <=> C3H6S-2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00658, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.1576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdS +""", +) + +entry( + index = 1895, + label = "C4H7S-2 + C2H6S <=> C4H8S-2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000812, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCsS +""", +) + +entry( + index = 1896, + label = "C2H3S2 + C2H6S <=> C2H4S2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.013, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (94.3492, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CSS +""", +) + +entry( + index = 1897, + label = "C3H5S2 + C2H6S <=> C3H6S2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00332, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (93.3032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CSCsS +""", +) + +entry( + index = 1898, + label = "C3H3S-2 + C2H6S <=> C3H4S-2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00334, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtS +""", +) + +entry( + index = 1899, + label = "C4H5S + C2H6S <=> C4H6S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00126, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCsS +""", +) + +entry( + index = 1900, + label = "C7H7S + C2H6S <=> C7H8S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001576, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.5344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CbS +""", +) + +entry( + index = 1901, + label = "C8H9S + C2H6S <=> C8H10S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000546, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.4216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;C_rad/CbCsS +""", +) + +entry( + index = 1902, + label = "CHS + C2H6S <=> CH2S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.023, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.4424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;CS_pri_rad +""", +) + +entry( + index = 1903, + label = "C2H6S + C2H3S <=> C2H4S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01406, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Cs +""", +) + +entry( + index = 1904, + label = "CHS2 + C2H6S <=> CH2S2 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00694, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;CS_rad/S +""", +) + +entry( + index = 1905, + label = "C2H6S + C3H3S-3 <=> C3H4S-3 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00962, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.7392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Cd +""", +) + +entry( + index = 1906, + label = "C3HS + C2H6S <=> C3H2S + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.027, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.8016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Ct +""", +) + +entry( + index = 1907, + label = "H + C3H8S <=> H2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0699, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;H_rad +""", +) + +entry( + index = 1908, + label = "C3H8S + CH3_p23 <=> CH4b + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00166, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (14.3511, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_methyl +""", +) + +entry( + index = 1909, + label = "C3H8S + C2H5 <=> C2H6 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000183, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cs +""", +) + +entry( + index = 1910, + label = "C4H3 + CH3SH_r2 <=> C4H4 + CH3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000462, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/S;Cd_rad/Ct +""", +) + +entry( + index = 1911, + label = "C3H8S + C3H7 <=> C3H8 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000166, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/NonDeC +""", +) + +entry( + index = 1912, + label = "C3H8S + C4H9-4 <=> iC4H10b + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000131, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/Cs3 +""", +) + +entry( + index = 1913, + label = "C3H8S + C3H5 <=> C3H6 + C3H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00478, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.6306, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cd +""", +) + +entry( + index = 1914, + label = "C3H8S + C4H7-4 <=> C4H8-4 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00116, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.2792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdCs +""", +) + +entry( + index = 1915, + label = "C3H8S + C5H9-5 <=> C5H10-3 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000142, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.3504, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCs2 +""", +) + +entry( + index = 1916, + label = "C3H8S + C5H7-2 <=> C5H8-2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00383, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (77.9479, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdCd +""", +) + +entry( + index = 1917, + label = "C3H8S + C6H9 <=> C6H10 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000135, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.76, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCdCs +""", +) + +entry( + index = 1918, + label = "C3H3-2 + C3H8S <=> C3H4 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00122, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.6098, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Ct +""", +) + +entry( + index = 1919, + label = "C4H5-5 + C3H8S <=> C4H6 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000315, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.7649, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtCs +""", +) + +entry( + index = 1920, + label = "C5H7-3 + C3H8S <=> C5H8 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.28e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (31.631, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCs2 +""", +) + +entry( + index = 1921, + label = "C5H3 + C3H8S <=> C5H4 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00116, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.4216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtCt +""", +) + +entry( + index = 1922, + label = "C6H5-2 + C3H8S <=> C6H6-2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.68e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.4216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCtCs +""", +) + +entry( + index = 1923, + label = "C3H8S + C7H7 <=> C7H8 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00221, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.8024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cb +""", +) + +entry( + index = 1924, + label = "C3H8S + C8H9 <=> C8H10 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000732, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CbCs +""", +) + +entry( + index = 1925, + label = "C3H8S + C9H11 <=> C9H12 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.82e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (31.4637, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CbCs2 +""", +) + +entry( + index = 1926, + label = "C2H3 + C3H8S <=> C2H4 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00179, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-7.9496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;Cd_pri_rad +""", +) + +entry( + index = 1927, + label = "C3H8S + C3H5-2 <=> C3H6-2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000791, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/NonDeC +""", +) + +entry( + index = 1928, + label = "C3H8S + C4H5-3 <=> C4H6-4 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000824, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/Cd +""", +) + +entry( + index = 1929, + label = "C3H8S + C6H5 <=> C6H6 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00227, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;Cb_rad +""", +) + +entry( + index = 1930, + label = "C3H3 + C3H8S <=> C3H4-1 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0027, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.0536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;Cd_Cdd_rad/H +""", +) + +entry( + index = 1931, + label = "CH3S-2 + C3H8S <=> CH3SH_r2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000162, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.966, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/S +""", +) + +entry( + index = 1932, + label = "C2H5S + C3H8S <=> C2H6S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000356, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CsS +""", +) + +entry( + index = 1933, + label = "C3H8S + C2H3S-2 <=> C2H4S-2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000603, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/CS +""", +) + +entry( + index = 1934, + label = "C3H8S + C3H5S <=> C3H6S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000736, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.3208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CSCs +""", +) + +entry( + index = 1935, + label = "C3H8S + C4H7S <=> C4H8S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000266, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (63.1784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CSCs2 +""", +) + +entry( + index = 1936, + label = "C2H3S-3 + C3H8S <=> C2H4S-3 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000474, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-28.8696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/NonDeS +""", +) + +entry( + index = 1937, + label = "C3H8S + C3H3S <=> C3H4S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00713, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.484, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/CS +""", +) + +entry( + index = 1938, + label = "C3H5S-2 + C3H8S <=> C3H6S-2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00139, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.4422, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdS +""", +) + +entry( + index = 1939, + label = "C4H7S-2 + C3H8S <=> C4H8S-2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00014, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.9653, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCsS +""", +) + +entry( + index = 1940, + label = "C2H3S2 + C3H8S <=> C2H4S2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00229, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (104.433, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CSS +""", +) + +entry( + index = 1941, + label = "C3H5S2 + C3H8S <=> C3H6S2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000477, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (103.177, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CSCsS +""", +) + +entry( + index = 1942, + label = "C3H3S-2 + C3H8S <=> C3H4S-2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000707, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (39.9572, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtS +""", +) + +entry( + index = 1943, + label = "C4H5S + C3H8S <=> C4H6S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000218, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.3548, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCsS +""", +) + +entry( + index = 1944, + label = "C7H7S + C3H8S <=> C7H8S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000334, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.932, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CbS +""", +) + +entry( + index = 1945, + label = "C8H9S + C3H8S <=> C8H10S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.44e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.0536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CbCsS +""", +) + +entry( + index = 1946, + label = "CHS + C3H8S <=> CH2S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00615, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.1664, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;CS_pri_rad +""", +) + +entry( + index = 1947, + label = "C3H8S + C2H3S <=> C2H4S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00308, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.7272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Cs +""", +) + +entry( + index = 1948, + label = "CHS2 + C3H8S <=> CH2S2 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00179, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.1456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/S +""", +) + +entry( + index = 1949, + label = "C3H8S + C3H3S-3 <=> C3H4S-3 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00258, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.4632, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Cd +""", +) + +entry( + index = 1950, + label = "C3HS + C3H8S <=> C3H2S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00721, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.5256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Ct +""", +) + +entry( + index = 1951, + label = "H + C2H4S-2 <=> H2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.417, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;H_rad +""", +) + +entry( + index = 1952, + label = "CH3_p23 + C2H4S-2 <=> CH4b + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0099, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (16.485, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_methyl +""", +) + +entry( + index = 1953, + label = "C2H4S-2 + C2H5 <=> C2H6 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001161, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cs +""", +) + +entry( + index = 1954, + label = "C2H4S-2 + C3H7 <=> C3H8 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001122, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/NonDeC +""", +) + +entry( + index = 1955, + label = "C4H3 + C2H6S <=> C4H4 + C2H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000722, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/Ct +""", +) + +entry( + index = 1956, + label = "C2H4S-2 + C4H9-4 <=> iC4H10b + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000939, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/Cs3 +""", +) + +entry( + index = 1957, + label = "C3H5 + C2H4S-2 <=> C3H6 + C2H3S-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.00828, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.1072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cd +""", +) + +entry( + index = 1958, + label = "C4H7-4 + C2H4S-2 <=> C4H8-4 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002139, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (73.6384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdCs +""", +) + +entry( + index = 1959, + label = "C5H9-5 + C2H4S-2 <=> C5H10-3 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0002778, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (75.7304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCs2 +""", +) + +entry( + index = 1960, + label = "C5H7-2 + C2H4S-2 <=> C5H8-2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001929, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (108.366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdCd +""", +) + +entry( + index = 1961, + label = "C6H9 + C2H4S-2 <=> C6H10 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (7.2e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (110.039, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCdCs +""", +) + +entry( + index = 1962, + label = "C3H3-2 + C2H4S-2 <=> C3H4 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002904, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.6264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Ct +""", +) + +entry( + index = 1963, + label = "C4H5-5 + C2H4S-2 <=> C4H6 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000798, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.9024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtCs +""", +) + +entry( + index = 1964, + label = "C5H7-3 + C2H4S-2 <=> C5H8 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0002502, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCs2 +""", +) + +entry( + index = 1965, + label = "C5H3 + C2H4S-2 <=> C5H4 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001104, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (84.0984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtCt +""", +) + +entry( + index = 1966, + label = "C6H5-2 + C2H4S-2 <=> C6H6-2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (3.72e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (88.7008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCtCs +""", +) + +entry( + index = 1967, + label = "C7H7 + C2H4S-2 <=> C7H8 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00384, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.3208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cb +""", +) + +entry( + index = 1968, + label = "C2H4S-2 + C8H9 <=> C8H10 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00135, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.0864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CbCs +""", +) + +entry( + index = 1969, + label = "C2H4S-2 + C9H11 <=> C9H12 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (5.52e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.4128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CbCs2 +""", +) + +entry( + index = 1970, + label = "C2H3 + C2H4S-2 <=> C2H4 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01068, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;Cd_pri_rad +""", +) + +entry( + index = 1971, + label = "C3H5-2 + C2H4S-2 <=> C3H6-2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00504, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-2.9288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;Cd_rad/NonDeC +""", +) + +entry( + index = 1972, + label = "C4H5-3 + C2H4S-2 <=> C4H6-4 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00492, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;Cd_rad/Cd +""", +) + +entry( + index = 1973, + label = "C6H5 + C2H4S-2 <=> C6H6 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01359, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;Cb_rad +""", +) + +entry( + index = 1974, + label = "C3H3 + C2H4S-2 <=> C3H4-1 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00468, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.2288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;Cd_Cdd_rad/H +""", +) + +entry( + index = 1975, + label = "CH3S-2 + C2H4S-2 <=> CH3SH_r2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000945, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.7272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/S +""", +) + +entry( + index = 1976, + label = "C2H5S + C2H4S-2 <=> C2H6S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002208, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.7272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CsS +""", +) + +entry( + index = 1977, + label = "C3H7S + C2H4S-2 <=> C3H8S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001068, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.8904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/Cs2S +""", +) + +entry( + index = 1978, + label = "C3H5S + C2H4S-2 <=> C3H6S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01095, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (93.3032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CSCs +""", +) + +entry( + index = 1979, + label = "C4H7S + C2H4S-2 <=> C4H8S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0042, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (103.345, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CSCs2 +""", +) + +entry( + index = 1980, + label = "C2H3S-3 + C2H4S-2 <=> C2H4S-3 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00663, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;Cd_rad/NonDeS +""", +) + +entry( + index = 1981, + label = "C3H3S + C2H4S-2 <=> C3H4S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0426, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.7392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;Cd_rad/CS +""", +) + +entry( + index = 1982, + label = "C3H5S-2 + C2H4S-2 <=> C3H6S-2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.002358, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (81.588, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdS +""", +) + +entry( + index = 1983, + label = "C4H7S-2 + C2H4S-2 <=> C4H8S-2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0002526, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (81.588, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCsS +""", +) + +entry( + index = 1984, + label = "C2H3S2 + C2H4S-2 <=> C2H4S2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0312, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (121.336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CSS +""", +) + +entry( + index = 1985, + label = "C3H5S2 + C2H4S-2 <=> C3H6S2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00693, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (126.775, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CSCsS +""", +) + +entry( + index = 1986, + label = "C3H3S-2 + C2H4S-2 <=> C3H4S-2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001644, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (73.22, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtS +""", +) + +entry( + index = 1987, + label = "C4H5S + C2H4S-2 <=> C4H6S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00054, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (76.5672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCsS +""", +) + +entry( + index = 1988, + label = "C7H7S + C2H4S-2 <=> C7H8S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.000564, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.9648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CbS +""", +) + +entry( + index = 1989, + label = "C8H9S + C2H4S-2 <=> C8H10S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0001701, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (68.1992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;C_rad/CbCsS +""", +) + +entry( + index = 1990, + label = "CHS + C2H4S-2 <=> CH2S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0369, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;CS_pri_rad +""", +) + +entry( + index = 1991, + label = "C2H4S-2 + C2H3S <=> C2H4S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01956, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;CS_rad/Cs +""", +) + +entry( + index = 1992, + label = "CHS2 + C2H4S-2 <=> CH2S2 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01044, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.4632, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;CS_rad/S +""", +) + +entry( + index = 1993, + label = "C3H3S-3 + C2H4S-2 <=> C3H4S-3 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.01542, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.7184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;CS_rad/Cd +""", +) + +entry( + index = 1994, + label = "C3HS + C2H4S-2 <=> C3H2S + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.0432, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (67.7808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;CS_rad/Ct +""", +) + +entry( + index = 1995, + label = "H + C3H6S <=> H2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.396, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;H_rad +""", +) + +entry( + index = 1996, + label = "CH3_p23 + C3H6S <=> CH4b + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00938, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.8236, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_methyl +""", +) + +entry( + index = 1997, + label = "C3H6S + C2H5 <=> C2H6 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0009, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (11.1294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cs +""", +) + +entry( + index = 1998, + label = "C3H6S + C3H7 <=> C3H8 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000708, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/NonDeC +""", +) + +entry( + index = 1999, + label = "C3H6S + C4H9-4 <=> iC4H10b + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000484, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/Cs3 +""", +) + +entry( + index = 2000, + label = "C4H3 + C3H8S <=> C4H4 + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000193, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/Ct +""", +) + +entry( + index = 2001, + label = "C3H5 + C3H6S <=> C3H6 + C3H5S", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00644, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (65.103, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cd +""", +) + +entry( + index = 2002, + label = "C4H7-4 + C3H6S <=> C4H8-4 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001358, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.2205, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdCs +""", +) + +entry( + index = 2003, + label = "C5H9-5 + C3H6S <=> C5H10-3 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000144, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.7018, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCs2 +""", +) + +entry( + index = 2004, + label = "C5H7-2 + C3H6S <=> C5H8-2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00123, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (91.4204, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdCd +""", +) + +entry( + index = 2005, + label = "C6H9 + C3H6S <=> C6H10 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.76e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.7272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCdCs +""", +) + +entry( + index = 2006, + label = "C3H3-2 + C3H6S <=> C3H4 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00226, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.0822, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Ct +""", +) + +entry( + index = 2007, + label = "C4H5-5 + C3H6S <=> C4H6 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000506, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.2374, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtCs +""", +) + +entry( + index = 2008, + label = "C5H7-3 + C3H6S <=> C5H8 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001296, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (45.1035, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCs2 +""", +) + +entry( + index = 2009, + label = "C5H3 + C3H6S <=> C5H4 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000704, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.2168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtCt +""", +) + +entry( + index = 2010, + label = "C6H5-2 + C3H6S <=> C6H6-2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.934e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCtCs +""", +) + +entry( + index = 2011, + label = "C7H7 + C3H6S <=> C7H8 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00298, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.2748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cb +""", +) + +entry( + index = 2012, + label = "C3H6S + C8H9 <=> C8H10 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000858, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.3295, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CbCs +""", +) + +entry( + index = 2013, + label = "C3H6S + C9H11 <=> C9H12 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.86e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.9362, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CbCs2 +""", +) + +entry( + index = 2014, + label = "C2H3 + C3H6S <=> C2H4 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01012, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;Cd_pri_rad +""", +) + +entry( + index = 2015, + label = "C3H5-2 + C3H6S <=> C3H6-2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0039, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/NonDeC +""", +) + +entry( + index = 2016, + label = "C4H5-3 + C3H6S <=> C4H6-4 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00466, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.5016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/Cd +""", +) + +entry( + index = 2017, + label = "C3H6S + C6H5 <=> C6H6 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01288, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-23.012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;Cb_rad +""", +) + +entry( + index = 2018, + label = "C3H3 + C3H6S <=> C3H4-1 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00364, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.0578, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;Cd_Cdd_rad/H +""", +) + +entry( + index = 2019, + label = "CH3S-2 + C3H6S <=> CH3SH_r2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000862, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.4385, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/S +""", +) + +entry( + index = 2020, + label = "C2H5S + C3H6S <=> C2H6S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001646, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.5559, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CsS +""", +) + +entry( + index = 2021, + label = "C3H7S + C3H6S <=> C3H8S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00065, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/Cs2S +""", +) + +entry( + index = 2022, + label = "C2H3S-2 + C3H6S <=> C2H4S-2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00546, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/CS +""", +) + +entry( + index = 2023, + label = "C4H7S + C3H6S <=> C4H8S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001816, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CSCs2 +""", +) + +entry( + index = 2024, + label = "C2H3S-3 + C3H6S <=> C2H4S-3 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0043, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-42.6768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/NonDeS +""", +) + +entry( + index = 2025, + label = "C3H3S + C3H6S <=> C3H4S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0404, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.7184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/CS +""", +) + +entry( + index = 2026, + label = "C3H5S-2 + C3H6S <=> C3H6S-2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001766, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.9146, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdS +""", +) + +entry( + index = 2027, + label = "C4H7S-2 + C3H6S <=> C4H8S-2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001546, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (65.4378, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCsS +""", +) + +entry( + index = 2028, + label = "C2H3S2 + C3H6S <=> C2H4S2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01954, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (117.905, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CSS +""", +) + +entry( + index = 2029, + label = "C3H5S2 + C3H6S <=> C3H6S2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00354, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (116.65, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CSCsS +""", +) + +entry( + index = 2030, + label = "C3H3S-2 + C3H6S <=> C3H4S-2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001232, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.4297, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtS +""", +) + +entry( + index = 2031, + label = "C4H5S + C3H6S <=> C4H6S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00033, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.8273, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCsS +""", +) + +entry( + index = 2032, + label = "C7H7S + C3H6S <=> C7H8S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000424, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.4045, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CbS +""", +) + +entry( + index = 2033, + label = "C8H9S + C3H6S <=> C8H10S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000104, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.5261, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CbCsS +""", +) + +entry( + index = 2034, + label = "CHS + C3H6S <=> CH2S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0348, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.4008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;CS_pri_rad +""", +) + +entry( + index = 2035, + label = "C3H6S + C2H3S <=> C2H4S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01514, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Cs +""", +) + +entry( + index = 2036, + label = "CHS2 + C3H6S <=> CH2S2 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00954, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/S +""", +) + +entry( + index = 2037, + label = "C3H3S-3 + C3H6S <=> C3H4S-3 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0146, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.6976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Cd +""", +) + +entry( + index = 2038, + label = "C3HS + C3H6S <=> C3H2S + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0408, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.76, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Ct +""", +) + +entry( + index = 2039, + label = "H + C4H8S <=> H2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.131, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;H_rad +""", +) + +entry( + index = 2040, + label = "CH3_p23 + C4H8S <=> CH4b + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0031, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.861, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_methyl +""", +) + +entry( + index = 2041, + label = "C4H8S + C2H5 <=> C2H6 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000242, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cs +""", +) + +entry( + index = 2042, + label = "C4H8S + C3H7 <=> C3H8 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000156, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/NonDeC +""", +) + +entry( + index = 2043, + label = "C4H8S + C4H9-4 <=> iC4H10b + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.72e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/Cs3 +""", +) + +entry( + index = 2044, + label = "C3H5 + C4H8S <=> C3H6 + C4H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001744, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.1405, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cd +""", +) + +entry( + index = 2045, + label = "C4H3 + C2H4S-2 <=> C4H4 + C2H3S-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.001158, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/CS;Cd_rad/Ct +""", +) + +entry( + index = 2046, + label = "C4H7-4 + C4H8S <=> C4H8-4 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0003, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.2579, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdCs +""", +) + +entry( + index = 2047, + label = "C5H9-5 + C4H8S <=> C5H10-3 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.6e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.7392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCs2 +""", +) + +entry( + index = 2048, + label = "C5H7-2 + C4H8S <=> C5H8-2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000273, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (100.458, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdCd +""", +) + +entry( + index = 2049, + label = "C6H9 + C4H8S <=> C6H10 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.81e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCdCs +""", +) + +entry( + index = 2050, + label = "C3H3-2 + C4H8S <=> C3H4 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000611, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.1197, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Ct +""", +) + +entry( + index = 2051, + label = "C4H5-5 + C4H8S <=> C4H6 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000112, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.2748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtCs +""", +) + +entry( + index = 2052, + label = "C5H7-3 + C4H8S <=> C5H8 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.34e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.141, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCs2 +""", +) + +entry( + index = 2053, + label = "C5H3 + C4H8S <=> C5H4 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000156, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.9912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtCt +""", +) + +entry( + index = 2054, + label = "C6H5-2 + C4H8S <=> C6H6-2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.51e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCtCs +""", +) + +entry( + index = 2055, + label = "C7H7 + C4H8S <=> C7H8 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000808, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (63.3123, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cb +""", +) + +entry( + index = 2056, + label = "C4H8S + C8H9 <=> C8H10 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00019, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.3669, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CbCs +""", +) + +entry( + index = 2057, + label = "C4H8S + C9H11 <=> C9H12 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.17e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CbCs2 +""", +) + +entry( + index = 2058, + label = "C2H3 + C4H8S <=> C2H4 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00334, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cd_pri_rad +""", +) + +entry( + index = 2059, + label = "C3H5-2 + C4H8S <=> C3H6-2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00105, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-21.7568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/NonDeC +""", +) + +entry( + index = 2060, + label = "C4H5-3 + C4H8S <=> C4H6-4 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00154, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/Cd +""", +) + +entry( + index = 2061, + label = "C6H5 + C4H8S <=> C6H6 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00425, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cb_rad +""", +) + +entry( + index = 2062, + label = "C3H3 + C4H8S <=> C3H4-1 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000986, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2063, + label = "CH3S-2 + C4H8S <=> CH3SH_r2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000274, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.4759, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/S +""", +) + +entry( + index = 2064, + label = "C2H5S + C4H8S <=> C2H6S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000428, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CsS +""", +) + +entry( + index = 2065, + label = "C3H7S + C4H8S <=> C3H8S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000138, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/Cs2S +""", +) + +entry( + index = 2066, + label = "C2H3S-2 + C4H8S <=> C2H4S-2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00123, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/CS +""", +) + +entry( + index = 2067, + label = "C3H5S + C4H8S <=> C3H6S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00107, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CSCs +""", +) + +entry( + index = 2068, + label = "C2H3S-3 + C4H8S <=> C2H4S-3 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000969, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-54.8104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/NonDeS +""", +) + +entry( + index = 2069, + label = "C3H3S + C4H8S <=> C3H4S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0133, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.2792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/CS +""", +) + +entry( + index = 2070, + label = "C3H5S-2 + C4H8S <=> C3H6S-2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000461, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (78.9521, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdS +""", +) + +entry( + index = 2071, + label = "C4H7S-2 + C4H8S <=> C4H8S-2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.3e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.4752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCsS +""", +) + +entry( + index = 2072, + label = "C2H3S2 + C4H8S <=> C2H4S2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00425, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (126.943, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CSS +""", +) + +entry( + index = 2073, + label = "C3H5S2 + C4H8S <=> C3H6S2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000627, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (125.687, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CSCsS +""", +) + +entry( + index = 2074, + label = "C3H3S-2 + C4H8S <=> C3H4S-2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000321, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.4671, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtS +""", +) + +entry( + index = 2075, + label = "C4H5S + C4H8S <=> C4H6S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.03e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.8647, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCsS +""", +) + +entry( + index = 2076, + label = "C7H7S + C4H8S <=> C7H8S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00011, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.4419, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CbS +""", +) + +entry( + index = 2077, + label = "C8H9S + C4H8S <=> C8H10S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.22e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CbCsS +""", +) + +entry( + index = 2078, + label = "CHS + C4H8S <=> CH2S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0115, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (31.38, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;CS_pri_rad +""", +) + +entry( + index = 2079, + label = "C4H8S + C2H3S <=> C2H4S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00408, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.7568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Cs +""", +) + +entry( + index = 2080, + label = "CHS2 + C4H8S <=> CH2S2 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00304, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/S +""", +) + +entry( + index = 2081, + label = "C3H3S-3 + C4H8S <=> C3H4S-3 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00482, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (42.2584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Cd +""", +) + +entry( + index = 2082, + label = "C3HS + C4H8S <=> C3H2S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0135, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.3208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Ct +""", +) + +entry( + index = 2083, + label = "H + C2H4S-3 <=> H2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.187, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;H_rad +""", +) + +entry( + index = 2084, + label = "C2H4S-3 + CH3_p23 <=> CH4b + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00444, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (70.5004, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_methyl +""", +) + +entry( + index = 2085, + label = "C2H4S-3 + C2H5 <=> C2H6 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000521, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.8062, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cs +""", +) + +entry( + index = 2086, + label = "C2H4S-3 + C3H7 <=> C3H8 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000502, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (42.8442, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/NonDeC +""", +) + +entry( + index = 2087, + label = "C2H4S-3 + C4H9-4 <=> iC4H10b + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000421, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.3254, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/Cs3 +""", +) + +entry( + index = 2088, + label = "C2H4S-3 + C3H5 <=> C3H6 + C2H3S-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00372, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (107.78, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cd +""", +) + +entry( + index = 2089, + label = "C2H4S-3 + C4H7-4 <=> C4H8-4 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000959, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (95.8973, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdCs +""", +) + +entry( + index = 2090, + label = "C4H3 + C3H6S <=> C4H4 + C3H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001096, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.2048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/Ct +""", +) + +entry( + index = 2091, + label = "C2H4S-3 + C5H9-5 <=> C5H10-3 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000124, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (91.3786, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCs2 +""", +) + +entry( + index = 2092, + label = "C2H4S-3 + C5H7-2 <=> C5H8-2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000864, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (134.097, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdCd +""", +) + +entry( + index = 2093, + label = "C2H4S-3 + C6H9 <=> C6H10 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.23e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.4336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCdCs +""", +) + +entry( + index = 2094, + label = "C3H3-2 + C2H4S-3 <=> C3H4 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0013, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (102.759, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Ct +""", +) + +entry( + index = 2095, + label = "C4H5-5 + C2H4S-3 <=> C4H6 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000357, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (89.9142, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtCs +""", +) + +entry( + index = 2096, + label = "C5H7-3 + C2H4S-3 <=> C5H8 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000112, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (87.7803, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCs2 +""", +) + +entry( + index = 2097, + label = "C5H3 + C2H4S-3 <=> C5H4 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000495, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.5048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtCt +""", +) + +entry( + index = 2098, + label = "C6H5-2 + C2H4S-3 <=> C6H6-2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.66e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.4128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCtCs +""", +) + +entry( + index = 2099, + label = "C2H4S-3 + C7H7 <=> C7H8 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00172, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (96.9516, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cb +""", +) + +entry( + index = 2100, + label = "C2H4S-3 + C8H9 <=> C8H10 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000605, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (86.0063, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CbCs +""", +) + +entry( + index = 2101, + label = "C2H4S-3 + C9H11 <=> C9H12 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.47e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (87.613, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CbCs2 +""", +) + +entry( + index = 2102, + label = "C2H4S-3 + C2H3 <=> C2H4 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00478, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_pri_rad +""", +) + +entry( + index = 2103, + label = "C2H4S-3 + C3H5-2 <=> C3H6-2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00225, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/NonDeC +""", +) + +entry( + index = 2104, + label = "C2H4S-3 + C4H5-3 <=> C4H6-4 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00221, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/Cd +""", +) + +entry( + index = 2105, + label = "C2H4S-3 + C6H5 <=> C6H6 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00609, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-2.9288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;Cb_rad +""", +) + +entry( + index = 2106, + label = "C3H3 + C2H4S-3 <=> C3H4-1 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0021, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (76.7346, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2107, + label = "C2H4S-3 + CH3S-2 <=> CH3SH_r2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000423, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (78.1153, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/S +""", +) + +entry( + index = 2108, + label = "C2H4S-3 + C2H5S <=> C2H6S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000989, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.2327, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CsS +""", +) + +entry( + index = 2109, + label = "C3H7S + C2H4S-3 <=> C3H8S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000478, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.1493, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/Cs2S +""", +) + +entry( + index = 2110, + label = "C2H4S-3 + C2H3S-2 <=> C2H4S-2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00378, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.76, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/CS +""", +) + +entry( + index = 2111, + label = "C2H4S-3 + C3H5S <=> C3H6S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0049, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (68.1992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CSCs +""", +) + +entry( + index = 2112, + label = "C2H4S-3 + C4H7S <=> C4H8S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00188, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.5464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CSCs2 +""", +) + +entry( + index = 2113, + label = "C2H4S-3 + C3H3S <=> C3H4S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0191, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.8016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/CS +""", +) + +entry( + index = 2114, + label = "C3H5S-2 + C2H4S-3 <=> C3H6S-2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00106, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (112.591, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdS +""", +) + +entry( + index = 2115, + label = "C4H7S-2 + C2H4S-3 <=> C4H8S-2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000113, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (108.115, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCsS +""", +) + +entry( + index = 2116, + label = "C2H4S-3 + C2H3S2 <=> C2H4S2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.014, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (160.582, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CSS +""", +) + +entry( + index = 2117, + label = "C2H4S-3 + C3H5S2 <=> C3H6S2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0031, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (159.327, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CSCsS +""", +) + +entry( + index = 2118, + label = "C3H3S-2 + C2H4S-3 <=> C3H4S-2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000736, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (96.1065, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtS +""", +) + +entry( + index = 2119, + label = "C4H5S + C2H4S-3 <=> C4H6S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000241, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (91.5041, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCsS +""", +) + +entry( + index = 2120, + label = "C2H4S-3 + C7H7S <=> C7H8S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000253, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (100.081, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CbS +""", +) + +entry( + index = 2121, + label = "C8H9S + C2H4S-3 <=> C8H10S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.61e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (89.2029, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CbCsS +""", +) + +entry( + index = 2122, + label = "CHS + C2H4S-3 <=> CH2S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0165, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.9024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;CS_pri_rad +""", +) + +entry( + index = 2123, + label = "C2H4S-3 + C2H3S <=> C2H4S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00876, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.9528, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Cs +""", +) + +entry( + index = 2124, + label = "CHS2 + C2H4S-3 <=> CH2S2 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00468, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/S +""", +) + +entry( + index = 2125, + label = "C2H4S-3 + C3H3S-3 <=> C3H4S-3 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00691, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (67.7808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Cd +""", +) + +entry( + index = 2126, + label = "C3HS + C2H4S-3 <=> C3H2S + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0193, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.8432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Ct +""", +) + +entry( + index = 2127, + label = "H + C3H4S <=> H2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.5, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;H_rad +""", +) + +entry( + index = 2128, + label = "CH3_p23 + C3H4S <=> CH4b + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0118, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (88.3661, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_methyl +""", +) + +entry( + index = 2129, + label = "C3H4S + C2H5 <=> C2H6 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00203, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.6719, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cs +""", +) + +entry( + index = 2130, + label = "C3H4S + C3H7 <=> C3H8 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00287, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.7098, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/NonDeC +""", +) + +entry( + index = 2131, + label = "C3H4S + C4H9-4 <=> iC4H10b + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00351, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.1911, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/Cs3 +""", +) + +entry( + index = 2132, + label = "C3H4S + C3H5 <=> C3H6 + C3H3S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0642, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (125.646, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cd +""", +) + +entry( + index = 2133, + label = "C3H4S + C4H7-4 <=> C4H8-4 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0242, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (113.763, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdCs +""", +) + +entry( + index = 2134, + label = "C3H4S + C5H9-5 <=> C5H10-3 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0046, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (109.244, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCs2 +""", +) + +entry( + index = 2135, + label = "C4H3 + C4H8S <=> C4H4 + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000362, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/Ct +""", +) + +entry( + index = 2136, + label = "C5H7-2 + C3H4S <=> C5H8-2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0966, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (151.963, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdCd +""", +) + +entry( + index = 2137, + label = "C6H9 + C3H4S <=> C6H10 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00528, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (136.398, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCdCs +""", +) + +entry( + index = 2138, + label = "C3H3-2 + C3H4S <=> C3H4 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0164, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (120.625, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Ct +""", +) + +entry( + index = 2139, + label = "C4H5-5 + C3H4S <=> C4H6 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00657, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (107.78, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtCs +""", +) + +entry( + index = 2140, + label = "C5H7-3 + C3H4S <=> C5H8 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00301, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (105.646, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCs2 +""", +) + +entry( + index = 2141, + label = "C5H3 + C3H4S <=> C5H4 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0293, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (110.458, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtCt +""", +) + +entry( + index = 2142, + label = "C6H5-2 + C3H4S <=> C6H6-2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00144, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (115.06, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCtCs +""", +) + +entry( + index = 2143, + label = "C3H4S + C7H7 <=> C7H8 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0297, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (114.817, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cb +""", +) + +entry( + index = 2144, + label = "C3H4S + C8H9 <=> C8H10 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0153, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (103.872, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CbCs +""", +) + +entry( + index = 2145, + label = "C3H4S + C9H11 <=> C9H12 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000915, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (105.479, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CbCs2 +""", +) + +entry( + index = 2146, + label = "C2H3 + C3H4S <=> C2H4 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0128, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;Cd_pri_rad +""", +) + +entry( + index = 2147, + label = "C3H5-2 + C3H4S <=> C3H6-2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0088, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.4304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/NonDeC +""", +) + +entry( + index = 2148, + label = "C4H5-3 + C3H4S <=> C4H6-4 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00589, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (51.8816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/Cd +""", +) + +entry( + index = 2149, + label = "C3H4S + C6H5 <=> C6H6 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0162, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;Cb_rad +""", +) + +entry( + index = 2150, + label = "C3H3 + C3H4S <=> C3H4-1 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0363, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (94.6002, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2151, + label = "CH3S-2 + C3H4S <=> CH3SH_r2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00473, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (95.981, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/S +""", +) + +entry( + index = 2152, + label = "C2H5S + C3H4S <=> C2H6S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0162, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (84.0984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CsS +""", +) + +entry( + index = 2153, + label = "C3H7S + C3H4S <=> C3H8S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0114, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.015, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/Cs2S +""", +) + +entry( + index = 2154, + label = "C3H4S + C2H3S-2 <=> C2H4S-2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0387, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (107.11, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/CS +""", +) + +entry( + index = 2155, + label = "C3H4S + C3H5S <=> C3H6S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0734, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (119.244, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CSCs +""", +) + +entry( + index = 2156, + label = "C3H4S + C4H7S <=> C4H8S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0413, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (129.286, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CSCs2 +""", +) + +entry( + index = 2157, + label = "C2H3S-3 + C3H4S <=> C2H4S-3 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0304, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/NonDeS +""", +) + +entry( + index = 2158, + label = "C3H5S-2 + C3H4S <=> C3H6S-2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0765, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (130.457, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdS +""", +) + +entry( + index = 2159, + label = "C4H7S-2 + C3H4S <=> C4H8S-2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.012, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (125.98, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCsS +""", +) + +entry( + index = 2160, + label = "C2H3S2 + C3H4S <=> C2H4S2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.602, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (178.448, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CSS +""", +) + +entry( + index = 2161, + label = "C3H5S2 + C3H4S <=> C3H6S2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.195, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (177.192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CSCsS +""", +) + +entry( + index = 2162, + label = "C3H3S-2 + C3H4S <=> C3H4S-2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0388, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (113.972, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtS +""", +) + +entry( + index = 2163, + label = "C4H5S + C3H4S <=> C4H6S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0186, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (109.37, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCsS +""", +) + +entry( + index = 2164, + label = "C7H7S + C3H4S <=> C7H8S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0183, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (117.947, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CbS +""", +) + +entry( + index = 2165, + label = "C8H9S + C3H4S <=> C8H10S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00807, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (107.069, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;C_rad/CbCsS +""", +) + +entry( + index = 2166, + label = "CHS + C3H4S <=> CH2S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.044, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (68.1992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;CS_pri_rad +""", +) + +entry( + index = 2167, + label = "C3H4S + C2H3S <=> C2H4S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0342, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Cs +""", +) + +entry( + index = 2168, + label = "CHS2 + C3H4S <=> CH2S2 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0524, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (77.8224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;CS_rad/S +""", +) + +entry( + index = 2169, + label = "C3H4S + C3H3S-3 <=> C3H4S-3 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0184, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (79.0776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Cd +""", +) + +entry( + index = 2170, + label = "C3HS + C3H4S <=> C3H2S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0515, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (94.14, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Ct +""", +) + +entry( + index = 2171, + label = "H + C3H6S-2 <=> H2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.41, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;H_rad +""", +) + +entry( + index = 2172, + label = "C3H6S-2 + CH3_p23 <=> CH4b + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0097, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_methyl +""", +) + +entry( + index = 2173, + label = "C3H6S-2 + C2H5 <=> C2H6 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001318, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cs +""", +) + +entry( + index = 2174, + label = "C3H6S-2 + C3H7 <=> C3H8 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00147, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/NonDeC +""", +) + +entry( + index = 2175, + label = "C3H6S-2 + C4H9-4 <=> iC4H10b + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001424, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/Cs3 +""", +) + +entry( + index = 2176, + label = "C3H6S-2 + C3H5 <=> C3H6 + C3H5S-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0108, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.9112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cd +""", +) + +entry( + index = 2177, + label = "C3H6S-2 + C4H7-4 <=> C4H8-4 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00322, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.9112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdCs +""", +) + +entry( + index = 2178, + label = "C3H6S-2 + C5H9-5 <=> C5H10-3 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000484, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.0536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCs2 +""", +) + +entry( + index = 2179, + label = "C3H6S-2 + C5H7-2 <=> C5H8-2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00334, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.7184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdCd +""", +) + +entry( + index = 2180, + label = "C4H3 + C2H4S-3 <=> C4H4 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000518, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/Ct +""", +) + +entry( + index = 2181, + label = "C3H6S-2 + C6H9 <=> C6H10 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001442, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.2792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCdCs +""", +) + +entry( + index = 2182, + label = "C3H3-2 + C3H6S-2 <=> C3H4 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00276, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Ct +""", +) + +entry( + index = 2183, + label = "C4H5-5 + C3H6S-2 <=> C4H6 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000874, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtCs +""", +) + +entry( + index = 2184, + label = "C5H7-3 + C3H6S-2 <=> C5H8 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000318, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.9912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCs2 +""", +) + +entry( + index = 2185, + label = "C5H3 + C3H6S-2 <=> C5H4 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001012, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.8696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtCt +""", +) + +entry( + index = 2186, + label = "C6H5-2 + C3H6S-2 <=> C6H6-2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.94e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCtCs +""", +) + +entry( + index = 2187, + label = "C3H6S-2 + C7H7 <=> C7H8 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.005, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cb +""", +) + +entry( + index = 2188, + label = "C3H6S-2 + C8H9 <=> C8H10 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00204, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.9408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CbCs +""", +) + +entry( + index = 2189, + label = "C3H6S-2 + C9H11 <=> C9H12 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.62e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CbCs2 +""", +) + +entry( + index = 2190, + label = "C2H3 + C3H6S-2 <=> C2H4 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01046, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;Cd_pri_rad +""", +) + +entry( + index = 2191, + label = "C3H6S-2 + C3H5-2 <=> C3H6-2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0057, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/NonDeC +""", +) + +entry( + index = 2192, + label = "C3H6S-2 + C4H5-3 <=> C4H6-4 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00482, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/Cd +""", +) + +entry( + index = 2193, + label = "C3H6S-2 + C6H5 <=> C6H6 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01332, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;Cb_rad +""", +) + +entry( + index = 2194, + label = "C3H3 + C3H6S-2 <=> C3H4-1 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0061, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2195, + label = "CH3S-2 + C3H6S-2 <=> CH3SH_r2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000808, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/S +""", +) + +entry( + index = 2196, + label = "C2H5S + C3H6S-2 <=> C2H6S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00218, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CsS +""", +) + +entry( + index = 2197, + label = "C3H7S + C3H6S-2 <=> C3H8S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00122, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/Cs2S +""", +) + +entry( + index = 2198, + label = "C3H6S-2 + C2H3S-2 <=> C2H4S-2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001168, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.4928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/CS +""", +) + +entry( + index = 2199, + label = "C3H6S-2 + C3H5S <=> C3H6S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001752, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CSCs +""", +) + +entry( + index = 2200, + label = "C3H6S-2 + C4H7S <=> C4H8S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000778, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (45.6056, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CSCs2 +""", +) + +entry( + index = 2201, + label = "C2H3S-3 + C3H6S-2 <=> C2H4S-3 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000918, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-40.1664, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/NonDeS +""", +) + +entry( + index = 2202, + label = "C3H6S-2 + C3H3S <=> C3H4S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0418, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/CS +""", +) + +entry( + index = 2203, + label = "C4H7S-2 + C3H6S-2 <=> C4H8S-2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000332, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.9408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCsS +""", +) + +entry( + index = 2204, + label = "C2H3S2 + C3H6S-2 <=> C2H4S2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00378, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CSS +""", +) + +entry( + index = 2205, + label = "C3H5S2 + C3H6S-2 <=> C3H6S2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000968, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.484, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CSCsS +""", +) + +entry( + index = 2206, + label = "C3H3S-2 + C3H6S-2 <=> C3H4S-2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00136, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtS +""", +) + +entry( + index = 2207, + label = "C4H5S + C3H6S-2 <=> C4H6S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000516, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCsS +""", +) + +entry( + index = 2208, + label = "C7H7S + C3H6S-2 <=> C7H8S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000642, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CbS +""", +) + +entry( + index = 2209, + label = "C8H9S + C3H6S-2 <=> C8H10S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000224, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;C_rad/CbCsS +""", +) + +entry( + index = 2210, + label = "CHS + C3H6S-2 <=> CH2S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.036, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (42.2584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;CS_pri_rad +""", +) + +entry( + index = 2211, + label = "C3H6S-2 + C2H3S <=> C2H4S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0222, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.8904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Cs +""", +) + +entry( + index = 2212, + label = "CHS2 + C3H6S-2 <=> CH2S2 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00894, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (31.7984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;CS_rad/S +""", +) + +entry( + index = 2213, + label = "C3H6S-2 + C3H3S-3 <=> C3H4S-3 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0151, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.5552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Cd +""", +) + +entry( + index = 2214, + label = "C3HS + C3H6S-2 <=> C3H2S + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0422, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (68.6176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Ct +""", +) + +entry( + index = 2215, + label = "H + C3H6S2 <=> H2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.137, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;H_rad +""", +) + +entry( + index = 2216, + label = "C3H6S2 + CH3_p23 <=> CH4b + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00324, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (7.9496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_methyl +""", +) + +entry( + index = 2217, + label = "C3H6S2 + C2H5 <=> C2H6 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00036, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cs +""", +) + +entry( + index = 2218, + label = "C3H6S2 + C3H7 <=> C3H8 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000328, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/NonDeC +""", +) + +entry( + index = 2219, + label = "C3H6S2 + C4H9-4 <=> iC4H10b + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000259, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/Cs3 +""", +) + +entry( + index = 2220, + label = "C3H6S2 + C3H5 <=> C3H6 + C3H5S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00296, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.8696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cd +""", +) + +entry( + index = 2221, + label = "C3H6S2 + C4H7-4 <=> C4H8-4 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000721, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdCs +""", +) + +entry( + index = 2222, + label = "C3H6S2 + C5H9-5 <=> C5H10-3 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.84e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.7568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCs2 +""", +) + +entry( + index = 2223, + label = "C3H6S2 + C5H7-2 <=> C5H8-2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00075, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.4928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdCd +""", +) + +entry( + index = 2224, + label = "C3H6S2 + C6H9 <=> C6H10 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.65e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.2168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCdCs +""", +) + +entry( + index = 2225, + label = "C4H3 + C3H4S <=> C4H4 + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00138, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/Ct +""", +) + +entry( + index = 2226, + label = "C3H3-2 + C3H6S2 <=> C3H4 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000754, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Ct +""", +) + +entry( + index = 2227, + label = "C4H5-5 + C3H6S2 <=> C4H6 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000196, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtCs +""", +) + +entry( + index = 2228, + label = "C5H7-3 + C3H6S2 <=> C5H8 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.8e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCs2 +""", +) + +entry( + index = 2229, + label = "C5H3 + C3H6S2 <=> C5H4 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000228, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtCt +""", +) + +entry( + index = 2230, + label = "C6H5-2 + C3H6S2 <=> C6H6-2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.23e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCtCs +""", +) + +entry( + index = 2231, + label = "C3H6S2 + C7H7 <=> C7H8 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00137, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.0832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cb +""", +) + +entry( + index = 2232, + label = "C3H6S2 + C8H9 <=> C8H10 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000455, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CbCs +""", +) + +entry( + index = 2233, + label = "C3H6S2 + C9H11 <=> C9H12 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.76e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CbCs2 +""", +) + +entry( + index = 2234, + label = "C2H3 + C3H6S2 <=> C2H4 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0035, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;Cd_pri_rad +""", +) + +entry( + index = 2235, + label = "C3H6S2 + C3H5-2 <=> C3H6-2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00156, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/NonDeC +""", +) + +entry( + index = 2236, + label = "C3H6S2 + C4H5-3 <=> C4H6-4 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00161, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.92, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/Cd +""", +) + +entry( + index = 2237, + label = "C3H6S2 + C6H5 <=> C6H6 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00445, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;Cb_rad +""", +) + +entry( + index = 2238, + label = "C3H3 + C3H6S2 <=> C3H4-1 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00167, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.9912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2239, + label = "CH3S-2 + C3H6S2 <=> CH3SH_r2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00026, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/S +""", +) + +entry( + index = 2240, + label = "C2H5S + C3H6S2 <=> C2H6S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000574, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CsS +""", +) + +entry( + index = 2241, + label = "C3H7S + C3H6S2 <=> C3H8S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000262, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/Cs2S +""", +) + +entry( + index = 2242, + label = "C3H6S2 + C2H3S-2 <=> C2H4S-2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000267, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/CS +""", +) + +entry( + index = 2243, + label = "C3H6S2 + C3H5S <=> C3H6S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000327, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CSCs +""", +) + +entry( + index = 2244, + label = "C3H6S2 + C4H7S <=> C4H8S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000119, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.2168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CSCs2 +""", +) + +entry( + index = 2245, + label = "C2H3S-3 + C3H6S2 <=> C2H4S-3 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00021, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-52.3, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/NonDeS +""", +) + +entry( + index = 2246, + label = "C3H6S2 + C3H3S <=> C3H4S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.014, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.1368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/CS +""", +) + +entry( + index = 2247, + label = "C3H5S-2 + C3H6S2 <=> C3H6S-2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000708, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.5016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdS +""", +) + +entry( + index = 2248, + label = "C4H7S-2 + C3H6S2 <=> C4H8S-2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.16e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCsS +""", +) + +entry( + index = 2249, + label = "C2H3S2 + C3H6S2 <=> C2H4S2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000832, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CSS +""", +) + +entry( + index = 2250, + label = "C3H3S-2 + C3H6S2 <=> C3H4S-2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000359, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtS +""", +) + +entry( + index = 2251, + label = "C4H5S + C3H6S2 <=> C4H6S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000111, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCsS +""", +) + +entry( + index = 2252, + label = "C7H7S + C3H6S2 <=> C7H8S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00017, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CbS +""", +) + +entry( + index = 2253, + label = "C8H9S + C3H6S2 <=> C8H10S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.82e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CbCsS +""", +) + +entry( + index = 2254, + label = "CHS + C3H6S2 <=> CH2S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.012, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.2376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;CS_pri_rad +""", +) + +entry( + index = 2255, + label = "C3H6S2 + C2H3S <=> C2H4S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00605, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Cs +""", +) + +entry( + index = 2256, + label = "CHS2 + C3H6S2 <=> CH2S2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00288, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.4304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/S +""", +) + +entry( + index = 2257, + label = "C3H6S2 + C3H3S-3 <=> C3H4S-3 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00505, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Cd +""", +) + +entry( + index = 2258, + label = "C3HS + C3H6S2 <=> C3H2S + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0141, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (63.1784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Ct +""", +) + +entry( + index = 2259, + label = "H + C2H4S2 <=> H2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.618, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;H_rad +""", +) + +entry( + index = 2260, + label = "C2H4S2 + CH3_p23 <=> CH4b + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01466, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_methyl +""", +) + +entry( + index = 2261, + label = "C2H4S2 + C2H5 <=> C2H6 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001658, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cs +""", +) + +entry( + index = 2262, + label = "C2H4S2 + C3H7 <=> C3H8 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00154, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/NonDeC +""", +) + +entry( + index = 2263, + label = "C2H4S2 + C4H9-4 <=> iC4H10b + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001244, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/Cs3 +""", +) + +entry( + index = 2264, + label = "C2H4S2 + C3H5 <=> C3H6 + C2H3S2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00968, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cd +""", +) + +entry( + index = 2265, + label = "C2H4S2 + C4H7-4 <=> C4H8-4 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00242, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdCs +""", +) + +entry( + index = 2266, + label = "C2H4S2 + C5H9-5 <=> C5H10-3 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000302, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCs2 +""", +) + +entry( + index = 2267, + label = "C2H4S2 + C5H7-2 <=> C5H8-2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001784, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdCd +""", +) + +entry( + index = 2268, + label = "C2H4S2 + C6H9 <=> C6H10 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.42e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCdCs +""", +) + +entry( + index = 2269, + label = "C3H3-2 + C2H4S2 <=> C3H4 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0034, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Ct +""", +) + +entry( + index = 2270, + label = "C4H3 + C3H6S-2 <=> C4H4 + C3H5S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001134, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/Ct +""", +) + +entry( + index = 2271, + label = "C4H5-5 + C2H4S2 <=> C4H6 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000898, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtCs +""", +) + +entry( + index = 2272, + label = "C5H7-3 + C2H4S2 <=> C5H8 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000272, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCs2 +""", +) + +entry( + index = 2273, + label = "C5H3 + C2H4S2 <=> C5H4 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001022, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtCt +""", +) + +entry( + index = 2274, + label = "C6H5-2 + C2H4S2 <=> C6H6-2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.32e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCtCs +""", +) + +entry( + index = 2275, + label = "C2H4S2 + C7H7 <=> C7H8 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0045, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cb +""", +) + +entry( + index = 2276, + label = "C2H4S2 + C8H9 <=> C8H10 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001522, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CbCs +""", +) + +entry( + index = 2277, + label = "C2H4S2 + C9H11 <=> C9H12 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-2.9288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CbCs2 +""", +) + +entry( + index = 2278, + label = "C2H3 + C2H4S2 <=> C2H4 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0158, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;Cd_pri_rad +""", +) + +entry( + index = 2279, + label = "C2H4S2 + C3H5-2 <=> C3H6-2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00718, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/NonDeC +""", +) + +entry( + index = 2280, + label = "C2H4S2 + C4H5-3 <=> C4H6-4 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0073, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.7568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/Cd +""", +) + +entry( + index = 2281, + label = "C2H4S2 + C6H5 <=> C6H6 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.02, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-21.7568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;Cb_rad +""", +) + +entry( + index = 2282, + label = "C3H3 + C2H4S2 <=> C3H4-1 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00548, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2283, + label = "CH3S-2 + C2H4S2 <=> CH3SH_r2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000368, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/S +""", +) + +entry( + index = 2284, + label = "C2H5S + C2H4S2 <=> C2H6S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000828, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CsS +""", +) + +entry( + index = 2285, + label = "C3H7S + C2H4S2 <=> C3H8S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000386, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/Cs2S +""", +) + +entry( + index = 2286, + label = "C2H4S2 + C2H3S-2 <=> C2H4S-2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00298, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/CS +""", +) + +entry( + index = 2287, + label = "C2H4S2 + C3H5S <=> C3H6S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00372, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CSCs +""", +) + +entry( + index = 2288, + label = "C2H4S2 + C4H7S <=> C4H8S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001378, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.5432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CSCs2 +""", +) + +entry( + index = 2289, + label = "C2H3S-3 + C2H4S2 <=> C2H4S-3 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00234, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-50.6264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/NonDeS +""", +) + +entry( + index = 2290, + label = "C2H4S2 + C3H3S <=> C3H4S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0632, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.9736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/CS +""", +) + +entry( + index = 2291, + label = "C3H5S-2 + C2H4S2 <=> C3H6S-2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000726, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdS +""", +) + +entry( + index = 2292, + label = "C4H7S-2 + C2H4S2 <=> C4H8S-2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.5e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCsS +""", +) + +entry( + index = 2293, + label = "C3H5S2 + C2H4S2 <=> C3H6S2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00062, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.9112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CSCsS +""", +) + +entry( + index = 2294, + label = "C3H3S-2 + C2H4S2 <=> C3H4S-2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000506, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtS +""", +) + +entry( + index = 2295, + label = "C4H5S + C2H4S2 <=> C4H6S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001598, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCsS +""", +) + +entry( + index = 2296, + label = "C7H7S + C2H4S2 <=> C7H8S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001738, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CbS +""", +) + +entry( + index = 2297, + label = "C8H9S + C2H4S2 <=> C8H10S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.04e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-9.2048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;C_rad/CbCsS +""", +) + +entry( + index = 2298, + label = "CHS + C2H4S2 <=> CH2S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0544, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;CS_pri_rad +""", +) + +entry( + index = 2299, + label = "C2H4S2 + C2H3S <=> C2H4S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0278, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.7776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Cs +""", +) + +entry( + index = 2300, + label = "CHS2 + C2H4S2 <=> CH2S2 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00406, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.5936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;CS_rad/S +""", +) + +entry( + index = 2301, + label = "C2H4S2 + C3H3S-3 <=> C3H4S-3 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0228, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.9528, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Cd +""", +) + +entry( + index = 2302, + label = "C3HS + C2H4S2 <=> C3H2S + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0638, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.0152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Ct +""", +) + +entry( + index = 2303, + label = "C4H3 + C3H6S2 <=> C4H4 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000379, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/Ct +""", +) + +entry( + index = 2304, + label = "H + C3H4S-2 <=> H2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.286, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;H_rad +""", +) + +entry( + index = 2305, + label = "C3H4S-2 + CH3_p23 <=> CH4b + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00678, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_methyl +""", +) + +entry( + index = 2306, + label = "C3H4S-2 + C2H5 <=> C2H6 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000922, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (7.9496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cs +""", +) + +entry( + index = 2307, + label = "C3H4S-2 + C3H7 <=> C3H8 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001028, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/NonDeC +""", +) + +entry( + index = 2308, + label = "C3H4S-2 + C4H9-4 <=> iC4H10b + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000996, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/Cs3 +""", +) + +entry( + index = 2309, + label = "C3H4S-2 + C3H5 <=> C3H6 + C3H3S-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00756, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.1456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cd +""", +) + +entry( + index = 2310, + label = "C3H4S-2 + C4H7-4 <=> C4H8-4 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00226, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.1456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdCs +""", +) + +entry( + index = 2311, + label = "C3H4S-2 + C5H9-5 <=> C5H10-3 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000338, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCs2 +""", +) + +entry( + index = 2312, + label = "C3H4S-2 + C5H7-2 <=> C5H8-2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00234, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.9528, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdCd +""", +) + +entry( + index = 2313, + label = "C3H4S-2 + C6H9 <=> C6H10 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001008, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.5136, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCdCs +""", +) + +entry( + index = 2314, + label = "C3H4S-2 + C3H3-2 <=> C3H4 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00478, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Ct +""", +) + +entry( + index = 2315, + label = "C3H4S-2 + C4H5-5 <=> C4H6 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001518, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtCs +""", +) + +entry( + index = 2316, + label = "C5H7-3 + C3H4S-2 <=> C5H8 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00055, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.0832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCs2 +""", +) + +entry( + index = 2317, + label = "C4H3 + C2H4S2 <=> C4H4 + C2H3S2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001712, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/Ct +""", +) + +entry( + index = 2318, + label = "C3H4S-2 + C5H3 <=> C5H4 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00436, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.8192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtCt +""", +) + +entry( + index = 2319, + label = "C3H4S-2 + C6H5-2 <=> C6H6-2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001698, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCtCs +""", +) + +entry( + index = 2320, + label = "C3H4S-2 + C7H7 <=> C7H8 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0035, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cb +""", +) + +entry( + index = 2321, + label = "C3H4S-2 + C8H9 <=> C8H10 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001422, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CbCs +""", +) + +entry( + index = 2322, + label = "C3H4S-2 + C9H11 <=> C9H12 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.72e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CbCs2 +""", +) + +entry( + index = 2323, + label = "C3H4S-2 + C2H3 <=> C2H4 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00732, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;Cd_pri_rad +""", +) + +entry( + index = 2324, + label = "C3H4S-2 + C3H5-2 <=> C3H6-2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00398, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/NonDeC +""", +) + +entry( + index = 2325, + label = "C3H4S-2 + C4H5-3 <=> C4H6-4 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00338, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.5936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/Cd +""", +) + +entry( + index = 2326, + label = "C3H4S-2 + C6H5 <=> C6H6 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00932, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-20.92, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;Cb_rad +""", +) + +entry( + index = 2327, + label = "C3H4S-2 + C3H3 <=> C3H4-1 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00426, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2328, + label = "C3H4S-2 + CH3S-2 <=> CH3SH_r2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000564, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/S +""", +) + +entry( + index = 2329, + label = "C3H4S-2 + C2H5S <=> C2H6S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001526, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CsS +""", +) + +entry( + index = 2330, + label = "C3H4S-2 + C3H7S <=> C3H8S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000854, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/Cs2S +""", +) + +entry( + index = 2331, + label = "C3H4S-2 + C2H3S-2 <=> C2H4S-2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001122, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (42.6768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/CS +""", +) + +entry( + index = 2332, + label = "C3H4S-2 + C3H5S <=> C3H6S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001684, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.2792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CSCs +""", +) + +entry( + index = 2333, + label = "C3H4S-2 + C4H7S <=> C4H8S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000748, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CSCs2 +""", +) + +entry( + index = 2334, + label = "C2H3S-3 + C3H4S-2 <=> C2H4S-3 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000882, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-35.564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/NonDeS +""", +) + +entry( + index = 2335, + label = "C3H4S-2 + C3H3S <=> C3H4S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0292, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.8104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/CS +""", +) + +entry( + index = 2336, + label = "C3H4S-2 + C3H5S-2 <=> C3H6S-2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001872, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (29.7064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdS +""", +) + +entry( + index = 2337, + label = "C3H4S-2 + C4H7S-2 <=> C4H8S-2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000232, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCsS +""", +) + +entry( + index = 2338, + label = "C3H4S-2 + C2H3S2 <=> C2H4S2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00364, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.4754, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CSS +""", +) + +entry( + index = 2339, + label = "C3H4S-2 + C3H5S2 <=> C3H6S2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00093, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (63.2202, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CSCsS +""", +) + +entry( + index = 2340, + label = "C4H5S + C3H4S-2 <=> C4H6S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000896, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.4304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCsS +""", +) + +entry( + index = 2341, + label = "C3H4S-2 + C7H7S <=> C7H8S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000448, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.0832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CbS +""", +) + +entry( + index = 2342, + label = "C3H4S-2 + C8H9S <=> C8H10S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001562, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;C_rad/CbCsS +""", +) + +entry( + index = 2343, + label = "CHS + C3H4S-2 <=> CH2S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0252, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.4928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;CS_pri_rad +""", +) + +entry( + index = 2344, + label = "C3H4S-2 + C2H3S <=> C2H4S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0155, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Cs +""", +) + +entry( + index = 2345, + label = "CHS2 + C3H4S-2 <=> CH2S2 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00624, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;CS_rad/S +""", +) + +entry( + index = 2346, + label = "C3H4S-2 + C3H3S-3 <=> C3H4S-3 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01056, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Cd +""", +) + +entry( + index = 2347, + label = "C3H4S-2 + C3HS <=> C3H2S + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0296, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Ct +""", +) + +entry( + index = 2348, + label = "H + C4H6S <=> H2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.175, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;H_rad +""", +) + +entry( + index = 2349, + label = "C4H6S + CH3_p23 <=> CH4b + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00416, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_methyl +""", +) + +entry( + index = 2350, + label = "C4H6S + C2H5 <=> C2H6 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000461, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cs +""", +) + +entry( + index = 2351, + label = "C4H6S + C3H7 <=> C3H8 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00042, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/NonDeC +""", +) + +entry( + index = 2352, + label = "C4H6S + C4H9-4 <=> iC4H10b + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000332, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/Cs3 +""", +) + +entry( + index = 2353, + label = "C4H6S + C3H5 <=> C3H6 + C4H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00378, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.9408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cd +""", +) + +entry( + index = 2354, + label = "C4H6S + C4H7-4 <=> C4H8-4 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000924, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdCs +""", +) + +entry( + index = 2355, + label = "C4H6S + C5H9-5 <=> C5H10-3 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000113, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.4096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCs2 +""", +) + +entry( + index = 2356, + label = "C4H6S + C5H7-2 <=> C5H8-2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000961, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (42.5931, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdCd +""", +) + +entry( + index = 2357, + label = "C4H6S + C6H9 <=> C6H10 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.39e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.8696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCdCs +""", +) + +entry( + index = 2358, + label = "C3H3-2 + C4H6S <=> C3H4 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0024, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Ct +""", +) + +entry( + index = 2359, + label = "C4H6S + C4H5-5 <=> C4H6 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000622, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtCs +""", +) + +entry( + index = 2360, + label = "C5H7-3 + C4H6S <=> C5H8 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000184, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.2048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCs2 +""", +) + +entry( + index = 2361, + label = "C4H6S + C5H3 <=> C5H4 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0018, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtCt +""", +) + +entry( + index = 2362, + label = "C6H5-2 + C4H6S <=> C6H6-2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.71e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCtCs +""", +) + +entry( + index = 2363, + label = "C4H6S + C7H7 <=> C7H8 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00176, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cb +""", +) + +entry( + index = 2364, + label = "C4H6S + C8H9 <=> C8H10 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000583, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CbCs +""", +) + +entry( + index = 2365, + label = "C4H6S + C9H11 <=> C9H12 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.25e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CbCs2 +""", +) + +entry( + index = 2366, + label = "C4H6S + C2H3 <=> C2H4 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00448, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;Cd_pri_rad +""", +) + +entry( + index = 2367, + label = "C4H6S + C3H5-2 <=> C3H6-2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00199, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/NonDeC +""", +) + +entry( + index = 2368, + label = "C4H6S + C4H5-3 <=> C4H6-4 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00207, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/Cd +""", +) + +entry( + index = 2369, + label = "C4H6S + C6H5 <=> C6H6 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0057, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;Cb_rad +""", +) + +entry( + index = 2370, + label = "C4H6S + C3H3 <=> C3H4-1 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00214, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2371, + label = "C4H6S + CH3S-2 <=> CH3SH_r2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000333, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/S +""", +) + +entry( + index = 2372, + label = "C4H6S + C2H5S <=> C2H6S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000736, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CsS +""", +) + +entry( + index = 2373, + label = "C4H6S + C3H7S <=> C3H8S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000336, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/Cs2S +""", +) + +entry( + index = 2374, + label = "C4H6S + C2H3S-2 <=> C2H4S-2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00047, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.9616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/CS +""", +) + +entry( + index = 2375, + label = "C4H6S + C3H5S <=> C3H6S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000575, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.1456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CSCs +""", +) + +entry( + index = 2376, + label = "C4H6S + C4H7S <=> C4H8S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000209, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.8192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CSCs2 +""", +) + +entry( + index = 2377, + label = "C2H3S-3 + C4H6S <=> C2H4S-3 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000369, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-47.2792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/NonDeS +""", +) + +entry( + index = 2378, + label = "C4H6S + C3H3S <=> C3H4S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0179, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/CS +""", +) + +entry( + index = 2379, + label = "C4H6S + C3H5S-2 <=> C3H6S-2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000907, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.0874, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdS +""", +) + +entry( + index = 2380, + label = "C4H6S + C4H7S-2 <=> C4H8S-2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.18e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (16.6105, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCsS +""", +) + +entry( + index = 2381, + label = "C4H6S + C2H3S2 <=> C2H4S2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00146, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.0778, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CSS +""", +) + +entry( + index = 2382, + label = "C4H6S + C3H5S2 <=> C3H6S2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000306, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (67.8226, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CSCsS +""", +) + +entry( + index = 2383, + label = "C4H6S + C3H3S-2 <=> C3H4S-2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00114, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtS +""", +) + +entry( + index = 2384, + label = "C4H6S + C7H7S <=> C7H8S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000217, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (8.5772, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CbS +""", +) + +entry( + index = 2385, + label = "C4H6S + C8H9S <=> C8H10S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.18e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CbCsS +""", +) + +entry( + index = 2386, + label = "CHS + C4H6S <=> CH2S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0154, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.8904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;CS_pri_rad +""", +) + +entry( + index = 2387, + label = "C4H6S + C2H3S <=> C2H4S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00775, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Cs +""", +) + +entry( + index = 2388, + label = "CHS2 + C4H6S <=> CH2S2 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00369, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.0832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/S +""", +) + +entry( + index = 2389, + label = "C4H6S + C3H3S-3 <=> C3H4S-3 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00647, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Cd +""", +) + +entry( + index = 2390, + label = "C3HS + C4H6S <=> C3H2S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0181, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.8312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Ct +""", +) + +entry( + index = 2391, + label = "H + C7H8S <=> H2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.27, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;H_rad +""", +) + +entry( + index = 2392, + label = "C7H8S + CH3_p23 <=> CH4b + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00642, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_methyl +""", +) + +entry( + index = 2393, + label = "C7H8S + C2H5 <=> C2H6 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000872, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cs +""", +) + +entry( + index = 2394, + label = "C7H8S + C3H7 <=> C3H8 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000972, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/NonDeC +""", +) + +entry( + index = 2395, + label = "C7H8S + C4H9-4 <=> iC4H10b + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000942, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/Cs3 +""", +) + +entry( + index = 2396, + label = "C7H8S + C3H5 <=> C3H6 + C7H7S", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00712, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.0032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cd +""", +) + +entry( + index = 2397, + label = "C7H8S + C4H7-4 <=> C4H8-4 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00214, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.0032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdCs +""", +) + +entry( + index = 2398, + label = "C7H8S + C5H9-5 <=> C5H10-3 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00032, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.1456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCs2 +""", +) + +entry( + index = 2399, + label = "C7H8S + C5H7-2 <=> C5H8-2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0022, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.2288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdCd +""", +) + +entry( + index = 2400, + label = "C7H8S + C6H9 <=> C6H10 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.54e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.3712, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCdCs +""", +) + +entry( + index = 2401, + label = "C3H3-2 + C7H8S <=> C3H4 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00182, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Ct +""", +) + +entry( + index = 2402, + label = "C4H5-5 + C7H8S <=> C4H6 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000578, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtCs +""", +) + +entry( + index = 2403, + label = "C5H7-3 + C7H8S <=> C5H8 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00021, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.0832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCs2 +""", +) + +entry( + index = 2404, + label = "C5H3 + C7H8S <=> C5H4 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00067, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.9616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtCt +""", +) + +entry( + index = 2405, + label = "C6H5-2 + C7H8S <=> C6H6-2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.6e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCtCs +""", +) + +entry( + index = 2406, + label = "C4H3 + C3H4S-2 <=> C4H4 + C3H3S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000794, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/Ct +""", +) + +entry( + index = 2407, + label = "C7H8S + C7H7 <=> C7H8 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0033, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.2168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cb +""", +) + +entry( + index = 2408, + label = "C7H8S + C8H9 <=> C8H10 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001344, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CbCs +""", +) + +entry( + index = 2409, + label = "C7H8S + C9H11 <=> C9H12 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.36e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CbCs2 +""", +) + +entry( + index = 2410, + label = "C2H3 + C7H8S <=> C2H4 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00692, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;Cd_pri_rad +""", +) + +entry( + index = 2411, + label = "C7H8S + C3H5-2 <=> C3H6-2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00378, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/NonDeC +""", +) + +entry( + index = 2412, + label = "C7H8S + C4H5-3 <=> C4H6-4 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0032, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/Cd +""", +) + +entry( + index = 2413, + label = "C7H8S + C6H5 <=> C6H6 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0088, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;Cb_rad +""", +) + +entry( + index = 2414, + label = "C3H3 + C7H8S <=> C3H4-1 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00404, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2415, + label = "CH3S-2 + C7H8S <=> CH3SH_r2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000534, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/S +""", +) + +entry( + index = 2416, + label = "C2H5S + C7H8S <=> C2H6S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001444, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CsS +""", +) + +entry( + index = 2417, + label = "C3H7S + C7H8S <=> C3H8S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000808, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/Cs2S +""", +) + +entry( + index = 2418, + label = "C7H8S + C2H3S-2 <=> C2H4S-2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000772, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/CS +""", +) + +entry( + index = 2419, + label = "C7H8S + C3H5S <=> C3H6S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001158, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (45.1872, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CSCs +""", +) + +entry( + index = 2420, + label = "C7H8S + C4H7S <=> C4H8S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000516, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.6976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CSCs2 +""", +) + +entry( + index = 2421, + label = "C2H3S-3 + C7H8S <=> C2H4S-3 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000608, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-37.656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/NonDeS +""", +) + +entry( + index = 2422, + label = "C7H8S + C3H3S <=> C3H4S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0276, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/CS +""", +) + +entry( + index = 2423, + label = "C3H5S-2 + C7H8S <=> C3H6S-2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001772, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdS +""", +) + +entry( + index = 2424, + label = "C4H7S-2 + C7H8S <=> C4H8S-2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00022, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCsS +""", +) + +entry( + index = 2425, + label = "C2H3S2 + C7H8S <=> C2H4S2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0025, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CSS +""", +) + +entry( + index = 2426, + label = "C3H5S2 + C7H8S <=> C3H6S2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00064, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (59.2454, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CSCsS +""", +) + +entry( + index = 2427, + label = "C3H3S-2 + C7H8S <=> C3H4S-2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000898, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtS +""", +) + +entry( + index = 2428, + label = "C4H5S + C7H8S <=> C4H6S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00034, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.4304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCsS +""", +) + +entry( + index = 2429, + label = "C8H9S + C7H8S <=> C8H10S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0001476, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/CbCsS +""", +) + +entry( + index = 2430, + label = "CHS + C7H8S <=> CH2S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0238, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;CS_pri_rad +""", +) + +entry( + index = 2431, + label = "C7H8S + C2H3S <=> C2H4S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01466, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Cs +""", +) + +entry( + index = 2432, + label = "CHS2 + C7H8S <=> CH2S2 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00592, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.8904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;CS_rad/S +""", +) + +entry( + index = 2433, + label = "C7H8S + C3H3S-3 <=> C3H4S-3 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00998, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.6472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Cd +""", +) + +entry( + index = 2434, + label = "C3HS + C7H8S <=> C3H2S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.028, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (70.7096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Ct +""", +) + +entry( + index = 2435, + label = "H + C8H10S <=> H2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0766, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;H_rad +""", +) + +entry( + index = 2436, + label = "C8H10S + CH3_p23 <=> CH4b + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00182, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_methyl +""", +) + +entry( + index = 2437, + label = "C8H10S + C2H5 <=> C2H6 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000201, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cs +""", +) + +entry( + index = 2438, + label = "C8H10S + C3H7 <=> C3H8 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000183, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/NonDeC +""", +) + +entry( + index = 2439, + label = "C8H10S + C4H9-4 <=> iC4H10b + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000145, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/Cs3 +""", +) + +entry( + index = 2440, + label = "C8H10S + C3H5 <=> C3H6 + C8H9S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.001656, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (31.7984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cd +""", +) + +entry( + index = 2441, + label = "C8H10S + C4H7-4 <=> C4H8-4 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000404, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.9616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdCs +""", +) + +entry( + index = 2442, + label = "C8H10S + C5H9-5 <=> C5H10-3 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.95e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCs2 +""", +) + +entry( + index = 2443, + label = "C8H10S + C5H7-2 <=> C5H8-2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00042, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.8943, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdCd +""", +) + +entry( + index = 2444, + label = "C8H10S + C6H9 <=> C6H10 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.48e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.7272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCdCs +""", +) + +entry( + index = 2445, + label = "C3H3-2 + C8H10S <=> C3H4 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000423, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Ct +""", +) + +entry( + index = 2446, + label = "C4H5-5 + C8H10S <=> C4H6 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00011, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtCs +""", +) + +entry( + index = 2447, + label = "C5H7-3 + C8H10S <=> C5H8 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.25e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCs2 +""", +) + +entry( + index = 2448, + label = "C5H3 + C8H10S <=> C5H4 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000128, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtCt +""", +) + +entry( + index = 2449, + label = "C6H5-2 + C8H10S <=> C6H6-2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.05e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCtCs +""", +) + +entry( + index = 2450, + label = "C8H10S + C7H7 <=> C7H8 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000768, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cb +""", +) + +entry( + index = 2451, + label = "C4H3 + C4H6S <=> C4H4 + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000486, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/Ct +""", +) + +entry( + index = 2452, + label = "C8H10S + C8H9 <=> C8H10 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000255, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.9912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CbCs +""", +) + +entry( + index = 2453, + label = "C8H10S + C9H11 <=> C9H12 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.86e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CbCs2 +""", +) + +entry( + index = 2454, + label = "C2H3 + C8H10S <=> C2H4 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00196, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;Cd_pri_rad +""", +) + +entry( + index = 2455, + label = "C8H10S + C3H5-2 <=> C3H6-2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000872, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/NonDeC +""", +) + +entry( + index = 2456, + label = "C8H10S + C4H5-3 <=> C4H6-4 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000904, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/Cd +""", +) + +entry( + index = 2457, + label = "C8H10S + C6H5 <=> C6H6 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00249, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;Cb_rad +""", +) + +entry( + index = 2458, + label = "C3H3 + C8H10S <=> C3H4-1 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000937, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.92, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2459, + label = "CH3S-2 + C8H10S <=> CH3SH_r2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000146, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/S +""", +) + +entry( + index = 2460, + label = "C2H5S + C8H10S <=> C2H6S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000322, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CsS +""", +) + +entry( + index = 2461, + label = "C3H7S + C8H10S <=> C3H8S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000147, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-7.9496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/Cs2S +""", +) + +entry( + index = 2462, + label = "C8H10S + C2H3S-2 <=> C2H4S-2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00015, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/CS +""", +) + +entry( + index = 2463, + label = "C8H10S + C3H5S <=> C3H6S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000183, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.0536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CSCs +""", +) + +entry( + index = 2464, + label = "C8H10S + C4H7S <=> C4H8S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.65e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.7272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CSCs2 +""", +) + +entry( + index = 2465, + label = "C2H3S-3 + C8H10S <=> C2H4S-3 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000118, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-49.3712, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/NonDeS +""", +) + +entry( + index = 2466, + label = "C8H10S + C3H3S <=> C3H4S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00783, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.6472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/CS +""", +) + +entry( + index = 2467, + label = "C3H5S-2 + C8H10S <=> C3H6S-2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000396, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.4304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdS +""", +) + +entry( + index = 2468, + label = "C4H7S-2 + C8H10S <=> C4H8S-2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.01e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.9117, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCsS +""", +) + +entry( + index = 2469, + label = "C2H3S2 + C8H10S <=> C2H4S2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000466, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.379, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CSS +""", +) + +entry( + index = 2470, + label = "C3H5S2 + C8H10S <=> C3H6S2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.75e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (70.1238, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CSCsS +""", +) + +entry( + index = 2471, + label = "C3H3S-2 + C8H10S <=> C3H4S-2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000201, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtS +""", +) + +entry( + index = 2472, + label = "C4H5S + C8H10S <=> C4H6S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.23e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCsS +""", +) + +entry( + index = 2473, + label = "C7H7S + C8H10S <=> C7H8S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.5e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CbS +""", +) + +entry( + index = 2474, + label = "CHS + C8H10S <=> CH2S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00675, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (39.748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;CS_pri_rad +""", +) + +entry( + index = 2475, + label = "C8H10S + C2H3S <=> C2H4S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00339, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (30.5432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Cs +""", +) + +entry( + index = 2476, + label = "CHS2 + C8H10S <=> CH2S2 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00161, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/S +""", +) + +entry( + index = 2477, + label = "C8H10S + C3H3S-3 <=> C3H4S-3 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00283, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (50.6264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Cd +""", +) + +entry( + index = 2478, + label = "C3HS + C8H10S <=> C3H2S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00791, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.1072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Ct +""", +) + +entry( + index = 2479, + label = "H + CH2S <=> H2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.246, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.2334, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;H_rad +""", +) + +entry( + index = 2480, + label = "CH2S + C2H5 <=> C2H6 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00506, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (81.0022, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cs +""", +) + +entry( + index = 2481, + label = "CH2S + C3H7 <=> C3H8 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00714, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (70.0402, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/NonDeC +""", +) + +entry( + index = 2482, + label = "CH2S + C4H9-4 <=> iC4H10b + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00876, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (65.5214, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/Cs3 +""", +) + +entry( + index = 2483, + label = "CH2S + C3H5 <=> C3H6 + CHS", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.16, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (134.976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cd +""", +) + +entry( + index = 2484, + label = "CH2S + C4H7-4 <=> C4H8-4 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0604, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (123.093, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CdCs +""", +) + +entry( + index = 2485, + label = "CH2S + C5H9-5 <=> C5H10-3 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01146, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (118.575, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/CdCs2 +""", +) + +entry( + index = 2486, + label = "CH2S + C5H7-2 <=> C5H8-2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.242, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (161.293, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CdCd +""", +) + +entry( + index = 2487, + label = "CH2S + C6H9 <=> C6H10 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01318, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (113.386, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/CdCdCs +""", +) + +entry( + index = 2488, + label = "C3H3-2 + CH2S <=> C3H4 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0408, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (129.955, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H2/Ct +""", +) + +entry( + index = 2489, + label = "C4H5-5 + CH2S <=> C4H6 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01638, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (117.11, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CtCs +""", +) + +entry( + index = 2490, + label = "C5H7-3 + CH2S <=> C5H8 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00752, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (114.976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/CtCs2 +""", +) + +entry( + index = 2491, + label = "C5H3 + CH2S <=> C5H4 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0732, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (87.4456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CtCt +""", +) + +entry( + index = 2492, + label = "C6H5-2 + CH2S <=> C6H6-2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0036, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (92.048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/CtCtCs +""", +) + +entry( + index = 2493, + label = "CH2S + C7H7 <=> C7H8 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0742, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (124.148, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cb +""", +) + +entry( + index = 2494, + label = "CH2S + C8H9 <=> C8H10 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0382, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (113.202, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CbCs +""", +) + +entry( + index = 2495, + label = "C4H3 + C7H8S <=> C4H4 + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00075, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/Ct +""", +) + +entry( + index = 2496, + label = "CH2S + C9H11 <=> C9H12 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00228, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (114.809, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/CbCs2 +""", +) + +entry( + index = 2497, + label = "C2H3 + CH2S <=> C2H4 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0318, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;Cd_pri_rad +""", +) + +entry( + index = 2498, + label = "CH2S + C3H5-2 <=> C3H6-2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.022, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (10.5018, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;Cd_rad/NonDeC +""", +) + +entry( + index = 2499, + label = "CH2S + C4H5-3 <=> C4H6-4 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.01468, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.5677, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;Cd_rad/Cd +""", +) + +entry( + index = 2500, + label = "CH2S + C6H5 <=> C6H6 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0406, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;Cb_rad +""", +) + +entry( + index = 2501, + label = "C3H3 + CH2S <=> C3H4-1 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0904, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (103.931, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;Cd_Cdd_rad/H +""", +) + +entry( + index = 2502, + label = "CH3S-2 + CH2S <=> CH3SH_r2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0118, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (105.311, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H2/S +""", +) + +entry( + index = 2503, + label = "C2H5S + CH2S <=> C2H6S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0404, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (93.4287, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CsS +""", +) + +entry( + index = 2504, + label = "C3H7S + CH2S <=> C3H8S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0286, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (83.3453, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/Cs2S +""", +) + +entry( + index = 2505, + label = "CH2S + C2H3S-2 <=> C2H4S-2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0966, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (84.0984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H2/CS +""", +) + +entry( + index = 2506, + label = "CH2S + C3H5S <=> C3H6S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.183, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (96.232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CSCs +""", +) + +entry( + index = 2507, + label = "CH2S + C4H7S <=> C4H8S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1028, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (106.274, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/CSCs2 +""", +) + +entry( + index = 2508, + label = "C2H3S-3 + CH2S <=> C2H4S-3 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0758, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;Cd_rad/NonDeS +""", +) + +entry( + index = 2509, + label = "CH2S + C3H3S <=> C3H4S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1272, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.0864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;Cd_rad/CS +""", +) + +entry( + index = 2510, + label = "C3H5S-2 + CH2S <=> C3H6S-2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1908, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (139.787, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CdS +""", +) + +entry( + index = 2511, + label = "C4H7S-2 + CH2S <=> C4H8S-2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.03, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (135.311, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/CdCsS +""", +) + +entry( + index = 2512, + label = "C2H3S2 + CH2S <=> C2H4S2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.502, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (187.778, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CSS +""", +) + +entry( + index = 2513, + label = "C3H5S2 + CH2S <=> C3H6S2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.486, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (186.523, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/CSCsS +""", +) + +entry( + index = 2514, + label = "C3H3S-2 + CH2S <=> C3H4S-2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0968, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (123.302, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CtS +""", +) + +entry( + index = 2515, + label = "C4H5S + CH2S <=> C4H6S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0464, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (118.7, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/CtCsS +""", +) + +entry( + index = 2516, + label = "C7H7S + CH2S <=> C7H8S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0458, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (127.277, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/H/CbS +""", +) + +entry( + index = 2517, + label = "C8H9S + CH2S <=> C8H10S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0202, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (116.399, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;C_rad/CbCsS +""", +) + +entry( + index = 2518, + label = "CH2S + C2H3S <=> C2H4S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0852, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.932, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;CS_rad/Cs +""", +) + +entry( + index = 2519, + label = "CHS2 + CH2S <=> CH2S2 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1306, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (54.8104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;CS_rad/S +""", +) + +entry( + index = 2520, + label = "CH2S + C3H3S-3 <=> C3H4S-3 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.046, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (76.0651, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;CS_rad/Cd +""", +) + +entry( + index = 2521, + label = "C3HS + CH2S <=> C3H2S + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1286, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (71.128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;CS_rad/Ct +""", +) + +entry( + index = 2522, + label = "H + C2H4S <=> H2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.252, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (32.7189, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;H_rad +""", +) + +entry( + index = 2523, + label = "CH3_p23 + C2H4S <=> CH4b + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00598, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (94.1818, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_methyl +""", +) + +entry( + index = 2524, + label = "C2H4S + C3H7 <=> C3H8 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000966, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.5256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/NonDeC +""", +) + +entry( + index = 2525, + label = "C2H4S + C4H9-4 <=> iC4H10b + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000967, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.0069, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/Cs3 +""", +) + +entry( + index = 2526, + label = "C3H5 + C2H4S <=> C3H6 + C2H3S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0266, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (131.461, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cd +""", +) + +entry( + index = 2527, + label = "C4H7-4 + C2H4S <=> C4H8-4 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0082, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (119.579, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdCs +""", +) + +entry( + index = 2528, + label = "C5H9-5 + C2H4S <=> C5H10-3 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00127, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (115.06, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCs2 +""", +) + +entry( + index = 2529, + label = "C5H7-2 + C2H4S <=> C5H8-2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0329, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (157.779, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdCd +""", +) + +entry( + index = 2530, + label = "C6H9 + C2H4S <=> C6H10 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00147, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (100.416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCdCs +""", +) + +entry( + index = 2531, + label = "C3H3-2 + C2H4S <=> C3H4 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00678, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (126.44, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Ct +""", +) + +entry( + index = 2532, + label = "C4H5-5 + C2H4S <=> C4H6 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00222, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (113.596, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtCs +""", +) + +entry( + index = 2533, + label = "C5H7-3 + C2H4S <=> C5H8 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000833, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (111.462, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCs2 +""", +) + +entry( + index = 2534, + label = "C5H3 + C2H4S <=> C5H4 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00998, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (75.312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtCt +""", +) + +entry( + index = 2535, + label = "C6H5-2 + C2H4S <=> C6H6-2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000401, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (79.0776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCtCs +""", +) + +entry( + index = 2536, + label = "C7H7 + C2H4S <=> C7H8 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0123, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (120.633, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cb +""", +) + +entry( + index = 2537, + label = "C2H4S + C8H9 <=> C8H10 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00517, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (109.688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CbCs +""", +) + +entry( + index = 2538, + label = "C2H4S + C9H11 <=> C9H12 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000253, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (111.294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CbCs2 +""", +) + +entry( + index = 2539, + label = "C4H3 + C8H10S <=> C4H4 + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000212, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/Ct +""", +) + +entry( + index = 2540, + label = "C2H3 + C2H4S <=> C2H4 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00645, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cd_pri_rad +""", +) + +entry( + index = 2541, + label = "C3H5-2 + C2H4S <=> C3H6-2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00363, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/NonDeC +""", +) + +entry( + index = 2542, + label = "C4H5-3 + C2H4S <=> C4H6-4 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00298, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.0531, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/Cd +""", +) + +entry( + index = 2543, + label = "C6H5 + C2H4S <=> C6H6 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0082, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cb_rad +""", +) + +entry( + index = 2544, + label = "C3H3 + C2H4S <=> C3H4-1 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.015, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (100.416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cd_Cdd_rad/H +""", +) + +entry( + index = 2545, + label = "CH3S-2 + C2H4S <=> CH3SH_r2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0023, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (101.797, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/S +""", +) + +entry( + index = 2546, + label = "C3H7S + C2H4S <=> C3H8S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00372, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (79.8307, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/Cs2S +""", +) + +entry( + index = 2547, + label = "C2H3S-2 + C2H4S <=> C2H4S-2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0134, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (77.6969, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/CS +""", +) + +entry( + index = 2548, + label = "C3H5S + C2H4S <=> C3H6S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0207, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (85.772, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CSCs +""", +) + +entry( + index = 2549, + label = "C4H7S + C2H4S <=> C4H8S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00951, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (95.3952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CSCs2 +""", +) + +entry( + index = 2550, + label = "C2H3S-3 + C2H4S <=> C2H4S-3 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0105, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/NonDeS +""", +) + +entry( + index = 2551, + label = "C3H3S + C2H4S <=> C3H4S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0258, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (57.7392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/CS +""", +) + +entry( + index = 2552, + label = "C3H5S-2 + C2H4S <=> C3H6S-2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0306, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (136.273, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdS +""", +) + +entry( + index = 2553, + label = "C4H7S-2 + C2H4S <=> C4H8S-2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00391, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (131.796, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCsS +""", +) + +entry( + index = 2554, + label = "C2H3S2 + C2H4S <=> C2H4S2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.2, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (184.263, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CSS +""", +) + +entry( + index = 2555, + label = "C3H5S2 + C2H4S <=> C3H6S2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.053, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (183.008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CSCsS +""", +) + +entry( + index = 2556, + label = "C3H3S-2 + C2H4S <=> C3H4S-2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0155, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (119.788, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtS +""", +) + +entry( + index = 2557, + label = "C4H5S + C2H4S <=> C4H6S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00608, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (115.186, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCsS +""", +) + +entry( + index = 2558, + label = "C7H7S + C2H4S <=> C7H8S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00733, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (123.763, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CbS +""", +) + +entry( + index = 2559, + label = "C8H9S + C2H4S <=> C8H10S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00263, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (112.884, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CbCsS +""", +) + +entry( + index = 2560, + label = "CHS + C2H4S <=> CH2S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0222, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;CS_pri_rad +""", +) + +entry( + index = 2561, + label = "CHS2 + C2H4S <=> CH2S2 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0255, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.5344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/S +""", +) + +entry( + index = 2562, + label = "C3H3S-3 + C2H4S <=> C3H4S-3 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00931, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (72.5506, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Cd +""", +) + +entry( + index = 2563, + label = "C3HS + C2H4S <=> C3H2S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.026, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (68.1992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Ct +""", +) + +entry( + index = 2564, + label = "H + CH2S2 <=> H2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.246, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (46.9026, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;H_rad +""", +) + +entry( + index = 2565, + label = "CH2S2 + CH3_p23 <=> CH4b + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00582, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (108.366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_methyl +""", +) + +entry( + index = 2566, + label = "CH2S2 + C2H5 <=> C2H6 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000963, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (91.6714, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cs +""", +) + +entry( + index = 2567, + label = "CH2S2 + C3H7 <=> C3H8 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00131, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (80.7094, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/NonDeC +""", +) + +entry( + index = 2568, + label = "CH2S2 + C4H9-4 <=> iC4H10b + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00155, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (76.1906, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/Cs3 +""", +) + +entry( + index = 2569, + label = "CH2S2 + C3H5 <=> C3H6 + CHS2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.025, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (145.645, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cd +""", +) + +entry( + index = 2570, + label = "CH2S2 + C4H7-4 <=> C4H8-4 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00908, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (133.762, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdCs +""", +) + +entry( + index = 2571, + label = "CH2S2 + C5H9-5 <=> C5H10-3 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00166, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (129.244, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCs2 +""", +) + +entry( + index = 2572, + label = "CH2S2 + C5H7-2 <=> C5H8-2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0297, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (171.962, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdCd +""", +) + +entry( + index = 2573, + label = "CH2S2 + C6H9 <=> C6H10 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00157, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (80.3328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCdCs +""", +) + +entry( + index = 2574, + label = "C3H3-2 + CH2S2 <=> C3H4 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00636, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (140.624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Ct +""", +) + +entry( + index = 2575, + label = "C4H5-5 + CH2S2 <=> C4H6 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00246, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (127.779, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtCs +""", +) + +entry( + index = 2576, + label = "C5H7-3 + CH2S2 <=> C5H8 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00109, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (125.646, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCs2 +""", +) + +entry( + index = 2577, + label = "C5H3 + CH2S2 <=> C5H4 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00902, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (63.5131, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtCt +""", +) + +entry( + index = 2578, + label = "C6H5-2 + CH2S2 <=> C6H6-2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000428, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.0446, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCtCs +""", +) + +entry( + index = 2579, + label = "CH2S2 + C7H7 <=> C7H8 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0116, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (134.817, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cb +""", +) + +entry( + index = 2580, + label = "CH2S2 + C8H9 <=> C8H10 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00573, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (123.872, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CbCs +""", +) + +entry( + index = 2581, + label = "CH2S2 + C9H11 <=> C9H12 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00033, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (125.478, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CbCs2 +""", +) + +entry( + index = 2582, + label = "CH2S2 + C2H3 <=> C2H4 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00627, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cd_pri_rad +""", +) + +entry( + index = 2583, + label = "C4H3 + CH2S <=> C4H4 + CHS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00344, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.0749, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS_pri;Cd_rad/Ct +""", +) + +entry( + index = 2584, + label = "CH2S2 + C3H5-2 <=> C3H6-2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00417, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/NonDeC +""", +) + +entry( + index = 2585, + label = "CH2S2 + C4H5-3 <=> C4H6-4 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0029, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (67.2369, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/Cd +""", +) + +entry( + index = 2586, + label = "CH2S2 + C6H5 <=> C6H6 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00798, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cb_rad +""", +) + +entry( + index = 2587, + label = "C3H3 + CH2S2 <=> C3H4-1 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0141, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (114.6, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cd_Cdd_rad/H +""", +) + +entry( + index = 2588, + label = "CH3S-2 + CH2S2 <=> CH3SH_r2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000612, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (115.98, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/S +""", +) + +entry( + index = 2589, + label = "CH2S2 + C2H5S <=> C2H6S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00202, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (104.098, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CsS +""", +) + +entry( + index = 2590, + label = "CH2S2 + C3H7S <=> C3H8S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00137, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (94.0145, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/Cs2S +""", +) + +entry( + index = 2591, + label = "CH2S2 + C2H3S-2 <=> C2H4S-2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00454, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (91.8806, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/CS +""", +) + +entry( + index = 2592, + label = "CH2S2 + C3H5S <=> C3H6S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00829, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (80.542, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CSCs +""", +) + +entry( + index = 2593, + label = "CH2S2 + C4H7S <=> C4H8S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00449, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (77.404, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CSCs2 +""", +) + +entry( + index = 2594, + label = "C2H3S-3 + CH2S2 <=> C2H4S-3 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00357, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/NonDeS +""", +) + +entry( + index = 2595, + label = "CH2S2 + C3H3S <=> C3H4S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0251, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.9736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/CS +""", +) + +entry( + index = 2596, + label = "CH2S2 + C3H5S-2 <=> C3H6S-2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00783, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (150.457, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdS +""", +) + +entry( + index = 2597, + label = "C4H7S-2 + CH2S2 <=> C4H8S-2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00118, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (145.98, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCsS +""", +) + +entry( + index = 2598, + label = "C2H3S2 + CH2S2 <=> C2H4S2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0186, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (198.447, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CSS +""", +) + +entry( + index = 2599, + label = "C3H5S2 + CH2S2 <=> C3H6S2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00579, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (197.192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CSCsS +""", +) + +entry( + index = 2600, + label = "C3H3S-2 + CH2S2 <=> C3H4S-2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00397, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (133.972, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtS +""", +) + +entry( + index = 2601, + label = "C4H5S + CH2S2 <=> C4H6S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00184, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (129.369, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCsS +""", +) + +entry( + index = 2602, + label = "CH2S2 + C7H7S <=> C7H8S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00188, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (137.946, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CbS +""", +) + +entry( + index = 2603, + label = "CH2S2 + C8H9S <=> C8H10S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000795, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (127.068, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CbCsS +""", +) + +entry( + index = 2604, + label = "CHS + CH2S2 <=> CH2S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0216, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.0744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;CS_pri_rad +""", +) + +entry( + index = 2605, + label = "CH2S2 + C2H3S <=> C2H4S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0162, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.8904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Cs +""", +) + +entry( + index = 2606, + label = "CH2S2 + C3H3S-3 <=> C3H4S-3 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00906, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (86.7343, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Cd +""", +) + +entry( + index = 2607, + label = "C3HS + CH2S2 <=> C3H2S + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0253, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (64.4336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Ct +""", +) + +entry( + index = 2608, + label = "H + C3H4S-3 <=> H2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.216, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;H_rad +""", +) + +entry( + index = 2609, + label = "CH3_p23 + C3H4S-3 <=> CH4b + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00512, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (21.6313, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_methyl +""", +) + +entry( + index = 2610, + label = "C3H4S-3 + C2H5 <=> C2H6 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000879, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cs +""", +) + +entry( + index = 2611, + label = "C3H4S-3 + C3H7 <=> C3H8 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00124, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.4304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/NonDeC +""", +) + +entry( + index = 2612, + label = "C3H4S-3 + C4H9-4 <=> iC4H10b + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00152, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.4304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/Cs3 +""", +) + +entry( + index = 2613, + label = "C3H4S-3 + C3H5 <=> C3H6 + C3H3S-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0278, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (67.3624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cd +""", +) + +entry( + index = 2614, + label = "C4H7-4 + C3H4S-3 <=> C4H8-4 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0105, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.8936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdCs +""", +) + +entry( + index = 2615, + label = "C5H9-5 + C3H4S-3 <=> C5H10-3 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00199, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (76.9856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCs2 +""", +) + +entry( + index = 2616, + label = "C5H7-2 + C3H4S-3 <=> C5H8-2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0418, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (109.621, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdCd +""", +) + +entry( + index = 2617, + label = "C6H9 + C3H4S-3 <=> C6H10 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00228, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (111.294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCdCs +""", +) + +entry( + index = 2618, + label = "C3H3-2 + C3H4S-3 <=> C3H4 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00707, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.8899, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Ct +""", +) + +entry( + index = 2619, + label = "C4H5-5 + C3H4S-3 <=> C4H6 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00284, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.1576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtCs +""", +) + +entry( + index = 2620, + label = "C5H7-3 + C3H4S-3 <=> C5H8 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0013, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (61.9232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCs2 +""", +) + +entry( + index = 2621, + label = "C5H3 + C3H4S-3 <=> C5H4 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0127, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (85.3536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtCt +""", +) + +entry( + index = 2622, + label = "C6H5-2 + C3H4S-3 <=> C6H6-2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000624, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (89.956, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCtCs +""", +) + +entry( + index = 2623, + label = "C3H4S-3 + C7H7 <=> C7H8 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0129, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cb +""", +) + +entry( + index = 2624, + label = "C3H4S-3 + C8H9 <=> C8H10 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00661, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CbCs +""", +) + +entry( + index = 2625, + label = "C3H4S-3 + C9H11 <=> C9H12 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000395, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CbCs2 +""", +) + +entry( + index = 2626, + label = "C2H3 + C3H4S-3 <=> C2H4 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00552, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;Cd_pri_rad +""", +) + +entry( + index = 2627, + label = "C3H5-2 + C3H4S-3 <=> C3H6-2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0038, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/NonDeC +""", +) + +entry( + index = 2628, + label = "C4H3 + C2H4S <=> C4H4 + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000699, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/Ct +""", +) + +entry( + index = 2629, + label = "C4H5-3 + C3H4S-3 <=> C4H6-4 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00255, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.7776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/Cd +""", +) + +entry( + index = 2630, + label = "C3H4S-3 + C6H5 <=> C6H6 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00702, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;Cb_rad +""", +) + +entry( + index = 2631, + label = "C3H3 + C3H4S-3 <=> C3H4-1 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0157, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.484, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;Cd_Cdd_rad/H +""", +) + +entry( + index = 2632, + label = "CH3S-2 + C3H4S-3 <=> CH3SH_r2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00205, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/S +""", +) + +entry( + index = 2633, + label = "C2H5S + C3H4S-3 <=> C2H6S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.007, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CsS +""", +) + +entry( + index = 2634, + label = "C3H7S + C3H4S-3 <=> C3H8S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00495, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (35.1456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/Cs2S +""", +) + +entry( + index = 2635, + label = "C2H3S-2 + C3H4S-3 <=> C2H4S-2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0167, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.0064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/CS +""", +) + +entry( + index = 2636, + label = "C3H4S-3 + C3H5S <=> C3H6S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0317, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (94.14, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CSCs +""", +) + +entry( + index = 2637, + label = "C4H7S + C3H4S-3 <=> C4H8S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0178, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (104.6, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CSCs2 +""", +) + +entry( + index = 2638, + label = "C2H3S-3 + C3H4S-3 <=> C2H4S-3 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0132, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/NonDeS +""", +) + +entry( + index = 2639, + label = "C3H3S + C3H4S-3 <=> C3H4S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0221, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.9944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/CS +""", +) + +entry( + index = 2640, + label = "C3H5S-2 + C3H4S-3 <=> C3H6S-2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0331, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.4248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdS +""", +) + +entry( + index = 2641, + label = "C4H7S-2 + C3H4S-3 <=> C4H8S-2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00519, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (82.4248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCsS +""", +) + +entry( + index = 2642, + label = "C2H3S2 + C3H4S-3 <=> C2H4S2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.26, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (122.591, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CSS +""", +) + +entry( + index = 2643, + label = "C3H5S2 + C3H4S-3 <=> C3H6S2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0843, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (128.03, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CSCsS +""", +) + +entry( + index = 2644, + label = "C3H3S-2 + C3H4S-3 <=> C3H4S-2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0168, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (74.4752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtS +""", +) + +entry( + index = 2645, + label = "C4H5S + C3H4S-3 <=> C4H6S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00806, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (77.8224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCsS +""", +) + +entry( + index = 2646, + label = "C7H7S + C3H4S-3 <=> C7H8S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00793, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (73.22, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CbS +""", +) + +entry( + index = 2647, + label = "C8H9S + C3H4S-3 <=> C8H10S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00349, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.4544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;C_rad/CbCsS +""", +) + +entry( + index = 2648, + label = "CHS + C3H4S-3 <=> CH2S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.019, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;CS_pri_rad +""", +) + +entry( + index = 2649, + label = "C3H4S-3 + C2H3S <=> C2H4S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0148, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Cs +""", +) + +entry( + index = 2650, + label = "CHS2 + C3H4S-3 <=> CH2S2 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0227, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (52.7184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;CS_rad/S +""", +) + +entry( + index = 2651, + label = "C3HS + C3H4S-3 <=> C3H2S + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0223, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (69.036, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Ct +""", +) + +entry( + index = 2652, + label = "H + C3H2S <=> H2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.26, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (85.7302, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;H_rad +""", +) + +entry( + index = 2653, + label = "C3H2S + CH3_p23 <=> CH4b + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00615, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (147.193, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_methyl +""", +) + +entry( + index = 2654, + label = "C3H2S + C2H5 <=> C2H6 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00106, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (130.499, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cs +""", +) + +entry( + index = 2655, + label = "C3H2S + C3H7 <=> C3H8 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00149, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (119.537, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/NonDeC +""", +) + +entry( + index = 2656, + label = "C3H2S + C4H9-4 <=> iC4H10b + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00183, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (115.018, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/Cs3 +""", +) + +entry( + index = 2657, + label = "C3H2S + C3H5 <=> C3H6 + C3HS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0334, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (184.473, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cd +""", +) + +entry( + index = 2658, + label = "C3H2S + C4H7-4 <=> C4H8-4 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0126, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (172.59, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdCs +""", +) + +entry( + index = 2659, + label = "C3H2S + C5H9-5 <=> C5H10-3 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00239, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (168.071, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCs2 +""", +) + +entry( + index = 2660, + label = "C3H2S + C5H7-2 <=> C5H8-2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0502, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (210.79, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdCd +""", +) + +entry( + index = 2661, + label = "C3H2S + C6H9 <=> C6H10 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00275, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (111.671, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCdCs +""", +) + +entry( + index = 2662, + label = "C3H3-2 + C3H2S <=> C3H4 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0085, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (179.452, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Ct +""", +) + +entry( + index = 2663, + label = "C3H2S + C4H5-5 <=> C4H6 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00341, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (166.607, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtCs +""", +) + +entry( + index = 2664, + label = "C5H7-3 + C3H2S <=> C5H8 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00157, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (164.473, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCs2 +""", +) + +entry( + index = 2665, + label = "C5H3 + C3H2S <=> C5H4 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0153, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (102.341, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtCt +""", +) + +entry( + index = 2666, + label = "C6H5-2 + C3H2S <=> C6H6-2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00075, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (99.8721, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCtCs +""", +) + +entry( + index = 2667, + label = "C3H2S + C7H7 <=> C7H8 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0155, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (173.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cb +""", +) + +entry( + index = 2668, + label = "C3H2S + C8H9 <=> C8H10 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00794, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (162.699, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CbCs +""", +) + +entry( + index = 2669, + label = "C3H2S + C9H11 <=> C9H12 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000475, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (164.306, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CbCs2 +""", +) + +entry( + index = 2670, + label = "C3H2S + C2H3 <=> C2H4 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00663, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;Cd_pri_rad +""", +) + +entry( + index = 2671, + label = "C3H2S + C3H5-2 <=> C3H6-2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00457, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/NonDeC +""", +) + +entry( + index = 2672, + label = "C3H2S + C4H5-3 <=> C4H6-4 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00306, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (106.064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/Cd +""", +) + +entry( + index = 2673, + label = "C4H3 + CH2S2 <=> C4H4 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00068, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (28.7441, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/Ct +""", +) + +entry( + index = 2674, + label = "C3H2S + C6H5 <=> C6H6 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00844, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;Cb_rad +""", +) + +entry( + index = 2675, + label = "C3H2S + C3H3 <=> C3H4-1 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0189, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (153.427, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;Cd_Cdd_rad/H +""", +) + +entry( + index = 2676, + label = "C3H2S + CH3S-2 <=> CH3SH_r2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00246, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (154.808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/S +""", +) + +entry( + index = 2677, + label = "C3H2S + C2H5S <=> C2H6S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00841, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (142.925, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CsS +""", +) + +entry( + index = 2678, + label = "C3H2S + C3H7S <=> C3H8S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00595, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (132.842, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/Cs2S +""", +) + +entry( + index = 2679, + label = "C3H2S + C2H3S-2 <=> C2H4S-2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0201, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (130.708, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/CS +""", +) + +entry( + index = 2680, + label = "C3H2S + C3H5S <=> C3H6S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0381, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (119.37, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CSCs +""", +) + +entry( + index = 2681, + label = "C3H2S + C4H7S <=> C4H8S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0214, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (110.332, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CSCs2 +""", +) + +entry( + index = 2682, + label = "C2H3S-3 + C3H2S <=> C2H4S-3 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0158, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (76.6927, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/NonDeS +""", +) + +entry( + index = 2683, + label = "C3H2S + C3H3S <=> C3H4S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0265, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (58.827, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/CS +""", +) + +entry( + index = 2684, + label = "C3H2S + C3H5S-2 <=> C3H6S-2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0398, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (189.284, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdS +""", +) + +entry( + index = 2685, + label = "C3H2S + C4H7S-2 <=> C4H8S-2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00623, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (184.807, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCsS +""", +) + +entry( + index = 2686, + label = "C3H2S + C2H3S2 <=> C2H4S2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.313, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (237.275, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CSS +""", +) + +entry( + index = 2687, + label = "C3H2S + C3H5S2 <=> C3H6S2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.101, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (236.019, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CSCsS +""", +) + +entry( + index = 2688, + label = "C3H3S-2 + C3H2S <=> C3H4S-2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0202, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (172.799, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtS +""", +) + +entry( + index = 2689, + label = "C4H5S + C3H2S <=> C4H6S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00968, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (168.197, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCsS +""", +) + +entry( + index = 2690, + label = "C3H2S + C7H7S <=> C7H8S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00953, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (176.774, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CbS +""", +) + +entry( + index = 2691, + label = "C3H2S + C8H9S <=> C8H10S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00419, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (165.896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;C_rad/CbCsS +""", +) + +entry( + index = 2692, + label = "CHS + C3H2S <=> CH2S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0229, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.4967, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;CS_pri_rad +""", +) + +entry( + index = 2693, + label = "C3H2S + C2H3S <=> C2H4S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0178, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.0113, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Cs +""", +) + +entry( + index = 2694, + label = "C3H2S + CHS2 <=> CH2S2 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0272, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;CS_rad/S +""", +) + +entry( + index = 2695, + label = "C3H2S + C3H3S-3 <=> C3H4S-3 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00958, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (125.562, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Cd +""", +) + +entry( + index = 2696, + label = "C4H3 + C3H4S-3 <=> C4H4 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000598, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/Ct +""", +) + +entry( + index = 2697, + label = "H + H2S_r <=> H2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (26000, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;H_rad +""", +) + +entry( + index = 2698, + label = "H2S_r + CH3_p23 <=> CH4b + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (470, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_methyl +""", +) + +entry( + index = 2699, + label = "H2S_r + C2H5 <=> C2H6 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (33.4, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H2/Cs +""", +) + +entry( + index = 2700, + label = "C4H3 + C3H2S <=> C4H4 + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000719, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (67.5716, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/Ct +""", +) + +entry( + index = 2701, + label = "H2S_r + C3H7 <=> C3H8 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (67.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H/NonDeC +""", +) + +entry( + index = 2702, + label = "H2S_r + C4H9-4 <=> iC4H10b + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (258, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/Cs3 +""", +) + +entry( + index = 2703, + label = "H2S_r + C2H3 <=> C2H4 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (620, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;Cd_pri_rad +""", +) + +entry( + index = 2704, + label = "H2S_r + C3H5-2 <=> C3H6-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (258, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;Cd_rad/NonDeC +""", +) + +entry( + index = 2705, + label = "H2S_r + C4H5-3 <=> C4H6-4 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (220, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;Cd_rad/Cd +""", +) + +entry( + index = 2706, + label = "H2S_r + C4H3 <=> C4H4 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (38.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;Cd_rad/Ct +""", +) + +entry( + index = 2707, + label = "H2S_r + C3H5 <=> C3H6 + SH", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (484, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (30.9616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H2/Cd +""", +) + +entry( + index = 2708, + label = "H2S_r + C4H7-4 <=> C4H8-4 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (232, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (30.9616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CdCs +""", +) + +entry( + index = 2709, + label = "H2S_r + C5H9-5 <=> C5H10-3 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (40.2, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/CdCs2 +""", +) + +entry( + index = 2710, + label = "H2S_r + C5H7-2 <=> C5H8-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (318, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (66.5256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CdCd +""", +) + +entry( + index = 2711, + label = "H2S_r + C6H9 <=> C6H10 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (17.04, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (66.1072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/CdCdCs +""", +) + +entry( + index = 2712, + label = "H2S_r + C3H3-2 <=> C3H4 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (226, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H2/Ct +""", +) + +entry( + index = 2713, + label = "H2S_r + C4H5-5 <=> C4H6 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (79.4, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CtCs +""", +) + +entry( + index = 2714, + label = "H2S_r + C5H7-3 <=> C5H8 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (25.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/CtCs2 +""", +) + +entry( + index = 2715, + label = "H2S_r + C5H3 <=> C5H4 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (79.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (51.8816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CtCt +""", +) + +entry( + index = 2716, + label = "H2S_r + C6H5-2 <=> C6H6-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.28, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (51.8816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/CtCtCs +""", +) + +entry( + index = 2717, + label = "H2S_r + C6H5 <=> C6H6 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (866, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;Cb_rad +""", +) + +entry( + index = 2718, + label = "H2S_r + C7H7 <=> C7H8 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (167.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H2/Cb +""", +) + +entry( + index = 2719, + label = "H2S_r + C8H9 <=> C8H10 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (25.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CbCs +""", +) + +entry( + index = 2720, + label = "H2S_r + C9H11 <=> C9H12 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10.78, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/CbCs2 +""", +) + +entry( + index = 2721, + label = "H2S_r + CH3S-2 <=> CH3SH_r2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (59, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H2/S +""", +) + +entry( + index = 2722, + label = "H2S_r + C2H5S <=> C2H6S + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (127, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-0.4184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CsS +""", +) + +entry( + index = 2723, + label = "H2S_r + C3H7S <=> C3H8S + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (39.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/Cs2S +""", +) + +entry( + index = 2724, + label = "H2S_r + C2H3S-2 <=> C2H4S-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (118.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (49.3712, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H2/CS +""", +) + +entry( + index = 2725, + label = "H2S_r + C3H5S <=> C3H6S + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (95.2, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (55.2288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CSCs +""", +) + +entry( + index = 2726, + label = "H2S_r + C4H7S <=> C4H8S + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (62.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (63.1784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/CSCs2 +""", +) + +entry( + index = 2727, + label = "H2S_r + C2H3S-3 <=> C2H4S-3 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (362, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-9.2048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;Cd_rad/NonDeS +""", +) + +entry( + index = 2728, + label = "H2S_r + C3H3S <=> C3H4S + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (230, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (35.1456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;Cd_rad/CS +""", +) + +entry( + index = 2729, + label = "H2S_r + C3H5S-2 <=> C3H6S-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (121.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (38.9112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CdS +""", +) + +entry( + index = 2730, + label = "H2S_r + C4H7S-2 <=> C4H8S-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (28.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (35.564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/CdCsS +""", +) + +entry( + index = 2731, + label = "H2S_r + C2H3S2 <=> C2H4S2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (260, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (81.588, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CSS +""", +) + +entry( + index = 2732, + label = "H2S_r + C3H5S2 <=> C3H6S2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (102.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (85.772, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/CSCsS +""", +) + +entry( + index = 2733, + label = "H2S_r + C3H3S-2 <=> C3H4S-2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (182.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (36.8192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CtS +""", +) + +entry( + index = 2734, + label = "H2S_r + C4H5S <=> C4H6S + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (59.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (35.1456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/CtCsS +""", +) + +entry( + index = 2735, + label = "H2S_r + C7H7S <=> C7H8S + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (82.2, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/H/CbS +""", +) + +entry( + index = 2736, + label = "H2S_r + C8H9S <=> C8H10S + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (21.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;C_rad/CbCsS +""", +) + +entry( + index = 2737, + label = "CHS + H2S_r <=> CH2S + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1288, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;CS_pri_rad +""", +) + +entry( + index = 2738, + label = "H2S_r + C2H3S <=> C2H4S + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (796, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;CS_rad/Cs +""", +) + +entry( + index = 2739, + label = "H2S_r + CHS2 <=> CH2S2 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (480, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;CS_rad/S +""", +) + +entry( + index = 2740, + label = "H + CH3SH_r1 <=> H2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17500, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;H_rad +""", +) + +entry( + index = 2741, + label = "CH3SH_r1 + CH3_p23 <=> CH4b + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (316, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_methyl +""", +) + +entry( + index = 2742, + label = "CH3SH_r1 + C2H5 <=> C2H6 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (20.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-2.9288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cs +""", +) + +entry( + index = 2743, + label = "CH3SH_r1 + C3H7 <=> C3H8 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (39.1, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/NonDeC +""", +) + +entry( + index = 2744, + label = "CH3SH_r1 + C4H9-4 <=> iC4H10b + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (138, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/Cs3 +""", +) + +entry( + index = 2745, + label = "C2H3 + CH3SH_r1 <=> C2H4 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (417, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;Cd_pri_rad +""", +) + +entry( + index = 2746, + label = "CH3SH_r1 + C3H5-2 <=> C3H6-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (161, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/NonDeC +""", +) + +entry( + index = 2747, + label = "CH3SH_r1 + C4H5-3 <=> C4H6-4 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (148, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/Cd +""", +) + +entry( + index = 2748, + label = "C4H3 + CH3SH_r1 <=> C4H4 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (26, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/Ct +""", +) + +entry( + index = 2749, + label = "CH3SH_r1 + C3H5 <=> C3H6 + CH3S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (434, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (23.4304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cd +""", +) + +entry( + index = 2750, + label = "CH3SH_r1 + C4H7-4 <=> C4H8-4 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (193, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdCs +""", +) + +entry( + index = 2751, + label = "CH3SH_r1 + C5H9-5 <=> C5H10-3 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (31, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCs2 +""", +) + +entry( + index = 2752, + label = "CH3SH_r1 + C5H7-2 <=> C5H8-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (381, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (52.7184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdCd +""", +) + +entry( + index = 2753, + label = "CH3SH_r1 + C6H9 <=> C6H10 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18.9, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (53.1368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCdCs +""", +) + +entry( + index = 2754, + label = "C3H3-2 + CH3SH_r1 <=> C3H4 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (189, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Ct +""", +) + +entry( + index = 2755, + label = "C4H5-5 + CH3SH_r1 <=> C4H6 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (61.4, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtCs +""", +) + +entry( + index = 2756, + label = "C5H7-3 + CH3SH_r1 <=> C5H8 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18.4, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCs2 +""", +) + +entry( + index = 2757, + label = "C5H3 + CH3SH_r1 <=> C5H4 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (82.4, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (38.9112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtCt +""", +) + +entry( + index = 2758, + label = "C6H5-2 + CH3SH_r1 <=> C6H6-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.02, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (39.748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCtCs +""", +) + +entry( + index = 2759, + label = "CH3SH_r1 + C6H5 <=> C6H6 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (583, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;Cb_rad +""", +) + +entry( + index = 2760, + label = "CH3SH_r1 + C7H7 <=> C7H8 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (150, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cb +""", +) + +entry( + index = 2761, + label = "CH3SH_r1 + C8H9 <=> C8H10 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21.5, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CbCs +""", +) + +entry( + index = 2762, + label = "CH3SH_r1 + C9H11 <=> C9H12 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.33, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CbCs2 +""", +) + +entry( + index = 2763, + label = "CH3S-2 + CH3SH_r1 <=> CH3SH_r2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (42.9, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/S +""", +) + +entry( + index = 2764, + label = "C2H5S + CH3SH_r1 <=> C2H6S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (85.5, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-2.9288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CsS +""", +) + +entry( + index = 2765, + label = "C3H7S + CH3SH_r1 <=> C3H8S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (24.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/Cs2S +""", +) + +entry( + index = 2766, + label = "CH3SH_r1 + C2H3S-2 <=> C2H4S-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (232, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (37.656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/CS +""", +) + +entry( + index = 2767, + label = "CH3SH_r1 + C3H5S <=> C3H6S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (172, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (43.5136, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CSCs +""", +) + +entry( + index = 2768, + label = "CH3SH_r1 + C4H7S <=> C4H8S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (105, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (52.3, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CSCs2 +""", +) + +entry( + index = 2769, + label = "C2H3S-3 + CH3SH_r1 <=> C2H4S-3 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (263, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/NonDeS +""", +) + +entry( + index = 2770, + label = "CH3SH_r1 + C3H3S <=> C3H4S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (155, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (33.8904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/CS +""", +) + +entry( + index = 2771, + label = "C3H5S-2 + CH3SH_r1 <=> C3H6S-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (118, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdS +""", +) + +entry( + index = 2772, + label = "C4H7S-2 + CH3SH_r1 <=> C4H8S-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (25.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (26.7776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCsS +""", +) + +entry( + index = 2773, + label = "C2H3S2 + CH3SH_r1 <=> C2H4S2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (549, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (68.6176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CSS +""", +) + +entry( + index = 2774, + label = "C3H5S2 + CH3SH_r1 <=> C3H6S2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (200, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (73.22, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CSCsS +""", +) + +entry( + index = 2775, + label = "C3H3S-2 + CH3SH_r1 <=> C3H4S-2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (164, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtS +""", +) + +entry( + index = 2776, + label = "C4H5S + CH3SH_r1 <=> C4H6S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (49.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (26.7776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCsS +""", +) + +entry( + index = 2777, + label = "C7H7S + CH3SH_r1 <=> C7H8S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (79.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CbS +""", +) + +entry( + index = 2778, + label = "C8H9S + CH3SH_r1 <=> C8H10S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (19.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CbCsS +""", +) + +entry( + index = 2779, + label = "CH3SH_r1 + C2H3S <=> C2H4S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (497, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;CS_rad/Cs +""", +) + +entry( + index = 2780, + label = "CHS2 + CH3SH_r1 <=> CH2S2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (348, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;CS_rad/S +""", +) + +entry( + index = 2781, + label = "H + C2H4S-4 <=> H2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (24000, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;H_rad +""", +) + +entry( + index = 2782, + label = "C2H4S-4 + CH3_p23 <=> CH4b + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (433, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_methyl +""", +) + +entry( + index = 2783, + label = "C2H4S-4 + C2H5 <=> C2H6 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (28.9, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cs +""", +) + +entry( + index = 2784, + label = "C2H4S-4 + C3H7 <=> C3H8 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (54.9, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/NonDeC +""", +) + +entry( + index = 2785, + label = "C2H4S-4 + C4H9-4 <=> iC4H10b + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (197, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-20.5016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/Cs3 +""", +) + +entry( + index = 2786, + label = "C2H4S-4 + C2H3 <=> C2H4 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (571, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;Cd_pri_rad +""", +) + +entry( + index = 2787, + label = "C2H4S-4 + C3H5-2 <=> C3H6-2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (224, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;Cd_rad/NonDeC +""", +) + +entry( + index = 2788, + label = "C2H4S-4 + C4H5-3 <=> C4H6-4 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (203, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;Cd_rad/Cd +""", +) + +entry( + index = 2789, + label = "C4H3 + C2H4S-4 <=> C4H4 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (35.7, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;Cd_rad/Ct +""", +) + +entry( + index = 2790, + label = "C2H4S-4 + C3H5 <=> C3H6 + C2H3S-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (340, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cd +""", +) + +entry( + index = 2791, + label = "C2H4S-4 + C4H7-4 <=> C4H8-4 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (152, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdCs +""", +) + +entry( + index = 2792, + label = "C2H4S-4 + C5H9-5 <=> C5H10-3 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (24.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCs2 +""", +) + +entry( + index = 2793, + label = "C2H4S-4 + C5H7-2 <=> C5H8-2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (170, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdCd +""", +) + +entry( + index = 2794, + label = "C2H4S-4 + C6H9 <=> C6H10 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.52, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCdCs +""", +) + +entry( + index = 2795, + label = "C3H3-2 + C2H4S-4 <=> C3H4 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (227, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Ct +""", +) + +entry( + index = 2796, + label = "C4H5-5 + C2H4S-4 <=> C4H6 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (74.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtCs +""", +) + +entry( + index = 2797, + label = "C5H7-3 + C2H4S-4 <=> C5H8 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (22.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCs2 +""", +) + +entry( + index = 2798, + label = "C5H3 + C2H4S-4 <=> C5H4 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (86.7, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (32.6352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtCt +""", +) + +entry( + index = 2799, + label = "C6H5-2 + C2H4S-4 <=> C6H6-2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.41, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (31.7984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCtCs +""", +) + +entry( + index = 2800, + label = "C2H4S-4 + C6H5 <=> C6H6 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (799, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;Cb_rad +""", +) + +entry( + index = 2801, + label = "C2H4S-4 + C7H7 <=> C7H8 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (118, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cb +""", +) + +entry( + index = 2802, + label = "C2H4S-4 + C8H9 <=> C8H10 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CbCs +""", +) + +entry( + index = 2803, + label = "C2H4S-4 + C9H11 <=> C9H12 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.66, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-2.9288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CbCs2 +""", +) + +entry( + index = 2804, + label = "CH3S-2 + C2H4S-4 <=> CH3SH_r2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (64.9, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/S +""", +) + +entry( + index = 2805, + label = "C2H5S + C2H4S-4 <=> C2H6S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (131, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CsS +""", +) + +entry( + index = 2806, + label = "C3H7S + C2H4S-4 <=> C3H8S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (38.3, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/Cs2S +""", +) + +entry( + index = 2807, + label = "C2H4S-4 + C2H3S-2 <=> C2H4S-2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (109, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/CS +""", +) + +entry( + index = 2808, + label = "C2H4S-4 + C3H5S <=> C3H6S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (82, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (32.2168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CSCs +""", +) + +entry( + index = 2809, + label = "C2H4S-4 + C4H7S <=> C4H8S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (50.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (39.3296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CSCs2 +""", +) + +entry( + index = 2810, + label = "C2H3S-3 + C2H4S-4 <=> C2H4S-3 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (398, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;Cd_rad/NonDeS +""", +) + +entry( + index = 2811, + label = "C2H4S-4 + C3H3S <=> C3H4S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (212, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (30.9616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;Cd_rad/CS +""", +) + +entry( + index = 2812, + label = "C3H5S-2 + C2H4S-4 <=> C3H6S-2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (102, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (21.7568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdS +""", +) + +entry( + index = 2813, + label = "C4H7S-2 + C2H4S-4 <=> C4H8S-2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (22.5, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCsS +""", +) + +entry( + index = 2814, + label = "C2H3S2 + C2H4S-4 <=> C2H4S2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (285, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (56.9024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CSS +""", +) + +entry( + index = 2815, + label = "C3H5S2 + C2H4S-4 <=> C3H6S2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (105, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (59.8312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CSCsS +""", +) + +entry( + index = 2816, + label = "C3H3S-2 + C2H4S-4 <=> C3H4S-2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (218, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtS +""", +) + +entry( + index = 2817, + label = "C4H5S + C2H4S-4 <=> C4H6S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (66.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCsS +""", +) + +entry( + index = 2818, + label = "C7H7S + C2H4S-4 <=> C7H8S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (68.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CbS +""", +) + +entry( + index = 2819, + label = "C8H9S + C2H4S-4 <=> C8H10S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17.1, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;C_rad/CbCsS +""", +) + +entry( + index = 2820, + label = "CHS + C2H4S-4 <=> CH2S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1190, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (0.4184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;CS_pri_rad +""", +) + +entry( + index = 2821, + label = "C2H4S-4 + C2H3S <=> C2H4S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (689, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;CS_rad/Cs +""", +) + +entry( + index = 2822, + label = "CHS2 + C2H4S-4 <=> CH2S2 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (527, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;CS_rad/S +""", +) + +entry( + index = 2823, + label = "H + CH2S2-2 <=> H2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10800, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;H_rad +""", +) + +entry( + index = 2824, + label = "CH2S2-2 + CH3_p23 <=> CH4b + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (195, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_methyl +""", +) + +entry( + index = 2825, + label = "CH2S2-2 + C2H5 <=> C2H6 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.64, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cs +""", +) + +entry( + index = 2826, + label = "CH2S2-2 + C3H7 <=> C3H8 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10.9, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/NonDeC +""", +) + +entry( + index = 2827, + label = "CH2S2-2 + C4H9-4 <=> iC4H10b + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (25.9, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/Cs3 +""", +) + +entry( + index = 2828, + label = "C2H3 + CH2S2-2 <=> C2H4 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (258, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;Cd_pri_rad +""", +) + +entry( + index = 2829, + label = "CH2S2-2 + C3H5-2 <=> C3H6-2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (67, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;Cd_rad/NonDeC +""", +) + +entry( + index = 2830, + label = "CH2S2-2 + C4H5-3 <=> C4H6-4 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (91.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (0.4184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;Cd_rad/Cd +""", +) + +entry( + index = 2831, + label = "C4H3 + CH2S2-2 <=> C4H4 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16.1, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;Cd_rad/Ct +""", +) + +entry( + index = 2832, + label = "CH2S2-2 + C3H5 <=> C3H6 + CHS2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (18.72, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cd +""", +) + +entry( + index = 2833, + label = "CH2S2-2 + C4H7-4 <=> C4H8-4 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.57, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdCs +""", +) + +entry( + index = 2834, + label = "CH2S2-2 + C5H9-5 <=> C5H10-3 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.602, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CdCs2 +""", +) + +entry( + index = 2835, + label = "CH2S2-2 + C5H7-2 <=> C5H8-2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.14, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (45.6056, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdCd +""", +) + +entry( + index = 2836, + label = "CH2S2-2 + C6H9 <=> C6H10 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0381, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (44.3504, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CdCdCs +""", +) + +entry( + index = 2837, + label = "C3H3-2 + CH2S2-2 <=> C3H4 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Ct +""", +) + +entry( + index = 2838, + label = "C4H5-5 + CH2S2-2 <=> C4H6 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.36, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtCs +""", +) + +entry( + index = 2839, + label = "C5H7-3 + CH2S2-2 <=> C5H8 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.475, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CtCs2 +""", +) + +entry( + index = 2840, + label = "C5H3 + CH2S2-2 <=> C5H4 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.436, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtCt +""", +) + +entry( + index = 2841, + label = "C6H5-2 + CH2S2-2 <=> C6H6-2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0214, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (35.1456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CtCtCs +""", +) + +entry( + index = 2842, + label = "CH2S2-2 + C6H5 <=> C6H6 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (360, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-23.012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;Cb_rad +""", +) + +entry( + index = 2843, + label = "CH2S2-2 + C7H7 <=> C7H8 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.48, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cb +""", +) + +entry( + index = 2844, + label = "CH2S2-2 + C8H9 <=> C8H10 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.621, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CbCs +""", +) + +entry( + index = 2845, + label = "CH2S2-2 + C9H11 <=> C9H12 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.162, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CbCs2 +""", +) + +entry( + index = 2846, + label = "CH3S-2 + CH2S2-2 <=> CH3SH_r2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.42, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-9.2048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H2/S +""", +) + +entry( + index = 2847, + label = "C2H5S + CH2S2-2 <=> C2H6S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.91, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CsS +""", +) + +entry( + index = 2848, + label = "C3H7S + CH2S2-2 <=> C3H8S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.15, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-21.7568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/Cs2S +""", +) + +entry( + index = 2849, + label = "CH2S2-2 + C2H3S-2 <=> C2H4S-2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.38, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (33.472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H2/CS +""", +) + +entry( + index = 2850, + label = "CH2S2-2 + C3H5S <=> C3H6S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.69, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (38.0744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CSCs +""", +) + +entry( + index = 2851, + label = "CH2S2-2 + C4H7S <=> C4H8S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.1, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (45.1872, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CSCs2 +""", +) + +entry( + index = 2852, + label = "C2H3S-3 + CH2S2-2 <=> C2H4S-3 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (27.1, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;Cd_rad/NonDeS +""", +) + +entry( + index = 2853, + label = "CH2S2-2 + C3H3S <=> C3H4S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (95.5, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (25.9408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;Cd_rad/CS +""", +) + +entry( + index = 2854, + label = "C3H5S-2 + CH2S2-2 <=> C3H6S-2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.845, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdS +""", +) + +entry( + index = 2855, + label = "C4H7S-2 + CH2S2-2 <=> C4H8S-2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.124, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CdCsS +""", +) + +entry( + index = 2856, + label = "C2H3S2 + CH2S2-2 <=> C2H4S2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.12, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (60.2496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CSS +""", +) + +entry( + index = 2857, + label = "C3H5S2 + CH2S2-2 <=> C3H6S2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.52, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (63.5968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CSCsS +""", +) + +entry( + index = 2858, + label = "C3H3S-2 + CH2S2-2 <=> C3H4S-2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.57, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtS +""", +) + +entry( + index = 2859, + label = "C4H5S + CH2S2-2 <=> C4H6S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.319, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CtCsS +""", +) + +entry( + index = 2860, + label = "C7H7S + CH2S2-2 <=> C7H8S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.571, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/H/CbS +""", +) + +entry( + index = 2861, + label = "C8H9S + CH2S2-2 <=> C8H10S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0945, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;C_rad/CbCsS +""", +) + +entry( + index = 2862, + label = "CHS + CH2S2-2 <=> CH2S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (535, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;CS_pri_rad +""", +) + +entry( + index = 2863, + label = "CH2S2-2 + C2H3S <=> C2H4S + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (206, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;CS_rad/Cs +""", +) + +entry( + index = 2864, + label = "CHS2 + CH2S2-2 <=> CH2S2 + CHS2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (35.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-9.2048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/CS;CS_rad/S +""", +) + +entry( + index = 2865, + label = "H + C2H2S <=> H2 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (24300, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;H_rad +""", +) + +entry( + index = 2866, + label = "C2H2S + CH3_p23 <=> CH4b + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (438, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_methyl +""", +) + +entry( + index = 2867, + label = "C2H2S + C2H5 <=> C2H6 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cs +""", +) + +entry( + index = 2868, + label = "C2H2S + C3H7 <=> C3H8 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (28.7, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-20.92, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/NonDeC +""", +) + +entry( + index = 2869, + label = "C2H2S + C4H9-4 <=> iC4H10b + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (74, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-30.9616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/Cs3 +""", +) + +entry( + index = 2870, + label = "C2H2S + C2H3 <=> C2H4 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (577, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;Cd_pri_rad +""", +) + +entry( + index = 2871, + label = "C2H2S + C3H5-2 <=> C3H6-2 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (163, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;Cd_rad/NonDeC +""", +) + +entry( + index = 2872, + label = "C2H2S + C4H5-3 <=> C4H6-4 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (205, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-0.4184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;Cd_rad/Cd +""", +) + +entry( + index = 2873, + label = "C2H2S + C4H3 <=> C4H4 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (36.1, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;Cd_rad/Ct +""", +) + +entry( + index = 2874, + label = "C2H2S + C3H5 <=> C3H6 + C2HS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (306, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cd +""", +) + +entry( + index = 2875, + label = "C2H2S + C4H7-4 <=> C4H8-4 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (98.3, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CdCs +""", +) + +entry( + index = 2876, + label = "C2H2S + C5H9-5 <=> C5H10-3 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11.5, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/CdCs2 +""", +) + +entry( + index = 2877, + label = "C2H2S + C5H7-2 <=> C5H8-2 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (135, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CdCd +""", +) + +entry( + index = 2878, + label = "C2H2S + C6H9 <=> C6H10 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.89, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/CdCdCs +""", +) + +entry( + index = 2879, + label = "C3H3-2 + C2H2S <=> C3H4 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (82.4, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Ct +""", +) + +entry( + index = 2880, + label = "C2H2S + C4H5-5 <=> C4H6 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (19.5, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CtCs +""", +) + +entry( + index = 2881, + label = "C2H2S + C5H7-3 <=> C5H8 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.26, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/CtCs2 +""", +) + +entry( + index = 2882, + label = "C5H3 + C2H2S <=> C5H4 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11.3, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CtCt +""", +) + +entry( + index = 2883, + label = "C6H5-2 + C2H2S <=> C6H6-2 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.603, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/CtCtCs +""", +) + +entry( + index = 2884, + label = "C2H2S + C6H5 <=> C6H6 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (807, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;Cb_rad +""", +) + +entry( + index = 2885, + label = "C2H2S + C7H7 <=> C7H8 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (106, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cb +""", +) + +entry( + index = 2886, + label = "C2H2S + C8H9 <=> C8H10 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CbCs +""", +) + +entry( + index = 2887, + label = "C2H2S + C9H11 <=> C9H12 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.1, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/CbCs2 +""", +) + +entry( + index = 2888, + label = "C2H2S + CH3S-2 <=> CH3SH_r2 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (68.5, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/S +""", +) + +entry( + index = 2889, + label = "C2H2S + C2H5S <=> C2H6S + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (99.4, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CsS +""", +) + +entry( + index = 2890, + label = "C2H2S + C3H7S <=> C3H8S + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (20.9, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-26.7776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/Cs2S +""", +) + +entry( + index = 2891, + label = "C2H2S + C2H3S-2 <=> C2H4S-2 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (31, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/CS +""", +) + +entry( + index = 2892, + label = "C2H2S + C3H5S <=> C3H6S + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (22.5936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CSCs +""", +) + +entry( + index = 2893, + label = "C2H2S + C4H7S <=> C4H8S + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.45, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;C_rad/CSCs2 +""", +) + +entry( + index = 2894, + label = "C2H2S + C2H3S-3 <=> C2H4S-3 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (421, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;Cd_rad/NonDeS +""", +) + +entry( + index = 2895, + label = "C2H2S + C3H3S <=> C3H4S + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (214, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;Cd_rad/CS +""", +) + +entry( + index = 2896, + label = "H + C6H6S <=> H2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (19300, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;H_rad +""", +) + +entry( + index = 2897, + label = "C6H6S + CH3_p23 <=> CH4b + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (348, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_methyl +""", +) + +entry( + index = 2898, + label = "C6H6S + C2H5 <=> C2H6 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (23.2, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cs +""", +) + +entry( + index = 2899, + label = "C6H6S + C3H7 <=> C3H8 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (44.1, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/NonDeC +""", +) + +entry( + index = 2900, + label = "C6H6S + C4H9-4 <=> iC4H10b + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (158, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/Cs3 +""", +) + +entry( + index = 2901, + label = "C2H3 + C6H6S <=> C2H4 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (458, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;Cd_pri_rad +""", +) + +entry( + index = 2902, + label = "C6H6S + C3H5-2 <=> C3H6-2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (180, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;Cd_rad/NonDeC +""", +) + +entry( + index = 2903, + label = "C6H6S + C4H5-3 <=> C4H6-4 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (163, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;Cd_rad/Cd +""", +) + +entry( + index = 2904, + label = "C4H3 + C6H6S <=> C4H4 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (28.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;Cd_rad/Ct +""", +) + +entry( + index = 2905, + label = "C6H6S + C3H5 <=> C3H6 + C6H5S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (272, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cd +""", +) + +entry( + index = 2906, + label = "C6H6S + C4H7-4 <=> C4H8-4 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (122, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdCs +""", +) + +entry( + index = 2907, + label = "C6H6S + C5H9-5 <=> C5H10-3 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (19.9, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCs2 +""", +) + +entry( + index = 2908, + label = "C6H6S + C5H7-2 <=> C5H8-2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (136, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (42.6768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdCd +""", +) + +entry( + index = 2909, + label = "C6H6S + C6H9 <=> C6H10 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.83, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (41.4216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCdCs +""", +) + +entry( + index = 2910, + label = "C3H3-2 + C6H6S <=> C3H4 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (182, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Ct +""", +) + +entry( + index = 2911, + label = "C4H5-5 + C6H6S <=> C4H6 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (59.9, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtCs +""", +) + +entry( + index = 2912, + label = "C5H7-3 + C6H6S <=> C5H8 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18.2, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCs2 +""", +) + +entry( + index = 2913, + label = "C5H3 + C6H6S <=> C5H4 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (69.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (33.0536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtCt +""", +) + +entry( + index = 2914, + label = "C6H5-2 + C6H6S <=> C6H6-2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.14, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (32.2168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCtCs +""", +) + +entry( + index = 2915, + label = "C6H6S + C6H5 <=> C6H6 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (641, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;Cb_rad +""", +) + +entry( + index = 2916, + label = "C6H6S + C7H7 <=> C7H8 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (94.3, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cb +""", +) + +entry( + index = 2917, + label = "C6H6S + C8H9 <=> C8H10 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CbCs +""", +) + +entry( + index = 2918, + label = "C6H6S + C9H11 <=> C9H12 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.34, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CbCs2 +""", +) + +entry( + index = 2919, + label = "CH3S-2 + C6H6S <=> CH3SH_r2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (52.1, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/S +""", +) + +entry( + index = 2920, + label = "C2H5S + C6H6S <=> C2H6S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (105, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-7.9496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CsS +""", +) + +entry( + index = 2921, + label = "C3H7S + C6H6S <=> C3H8S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (30.7, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/Cs2S +""", +) + +entry( + index = 2922, + label = "C6H6S + C2H3S-2 <=> C2H4S-2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (87.5, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/CS +""", +) + +entry( + index = 2923, + label = "C6H6S + C3H5S <=> C3H6S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (65.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (33.0536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CSCs +""", +) + +entry( + index = 2924, + label = "C6H6S + C4H7S <=> C4H8S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (40.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (39.748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CSCs2 +""", +) + +entry( + index = 2925, + label = "C2H3S-3 + C6H6S <=> C2H4S-3 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (320, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;Cd_rad/NonDeS +""", +) + +entry( + index = 2926, + label = "C6H6S + C3H3S <=> C3H4S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (170, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (31.7984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;Cd_rad/CS +""", +) + +entry( + index = 2927, + label = "C3H5S-2 + C6H6S <=> C3H6S-2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (81.5, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (22.5936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdS +""", +) + +entry( + index = 2928, + label = "C4H7S-2 + C6H6S <=> C4H8S-2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCsS +""", +) + +entry( + index = 2929, + label = "C2H3S2 + C6H6S <=> C2H4S2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (229, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (57.3208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CSS +""", +) + +entry( + index = 2930, + label = "C3H5S2 + C6H6S <=> C3H6S2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (84.4, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CSCsS +""", +) + +entry( + index = 2931, + label = "C3H3S-2 + C6H6S <=> C3H4S-2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (175, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (22.5936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtS +""", +) + +entry( + index = 2932, + label = "C4H5S + C6H6S <=> C4H6S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (53.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCsS +""", +) + +entry( + index = 2933, + label = "C7H7S + C6H6S <=> C7H8S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (55, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CbS +""", +) + +entry( + index = 2934, + label = "C8H9S + C6H6S <=> C8H10S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13.7, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;C_rad/CbCsS +""", +) + +entry( + index = 2935, + label = "CHS + C6H6S <=> CH2S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (953, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;CS_pri_rad +""", +) + +entry( + index = 2936, + label = "C6H6S + C2H3S <=> C2H4S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (553, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;CS_rad/Cs +""", +) + +entry( + index = 2937, + label = "CHS2 + C6H6S <=> CH2S2 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (423, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;CS_rad/S +""", +) + +entry( + index = 2938, + label = "H + HSSH_r12 <=> H2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (44400, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;H_rad +""", +) + +entry( + index = 2939, + label = "HSSH_r12 + CH3_p23 <=> CH4b + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (800, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_methyl +""", +) + +entry( + index = 2940, + label = "HSSH_r12 + C2H5 <=> C2H6 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (72.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cs +""", +) + +entry( + index = 2941, + label = "HSSH_r12 + C3H7 <=> C3H8 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (188.4, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-17.9912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/NonDeC +""", +) + +entry( + index = 2942, + label = "HSSH_r12 + C4H9-4 <=> iC4H10b + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (920, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-26.7776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/Cs3 +""", +) + +entry( + index = 2943, + label = "HSSH_r12 + C2H3 <=> C2H4 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1054, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;Cd_pri_rad +""", +) + +entry( + index = 2944, + label = "HSSH_r12 + C3H5-2 <=> C3H6-2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (564, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-23.012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/NonDeC +""", +) + +entry( + index = 2945, + label = "HSSH_r12 + C4H5-3 <=> C4H6-4 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (374, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/Cd +""", +) + +entry( + index = 2946, + label = "C4H3 + HSSH_r12 <=> C4H4 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (65.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/Ct +""", +) + +entry( + index = 2947, + label = "HSSH_r12 + C3H5 <=> C3H6 + HSS_r3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (576, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cd +""", +) + +entry( + index = 2948, + label = "HSSH_r12 + C4H7-4 <=> C4H8-4 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (352, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdCs +""", +) + +entry( + index = 2949, + label = "HSSH_r12 + C5H9-5 <=> C5H10-3 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (78, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCs2 +""", +) + +entry( + index = 2950, + label = "HSSH_r12 + C5H7-2 <=> C5H8-2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (264, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (25.9408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdCd +""", +) + +entry( + index = 2951, + label = "HSSH_r12 + C6H9 <=> C6H10 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (18.02, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCdCs +""", +) + +entry( + index = 2952, + label = "C3H3-2 + HSSH_r12 <=> C3H4 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (478, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Ct +""", +) + +entry( + index = 2953, + label = "C4H5-5 + HSSH_r12 <=> C4H6 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (214, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (0.4184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtCs +""", +) + +entry( + index = 2954, + label = "C5H7-3 + HSSH_r12 <=> C5H8 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (88.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCs2 +""", +) + +entry( + index = 2955, + label = "C5H3 + HSSH_r12 <=> C5H4 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (208, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (20.5016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtCt +""", +) + +entry( + index = 2956, + label = "C6H5-2 + HSSH_r12 <=> C6H6-2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (21, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCtCs +""", +) + +entry( + index = 2957, + label = "HSSH_r12 + C6H5 <=> C6H6 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1474, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-23.4304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;Cb_rad +""", +) + +entry( + index = 2958, + label = "HSSH_r12 + C7H7 <=> C7H8 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (198.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cb +""", +) + +entry( + index = 2959, + label = "HSSH_r12 + C8H9 <=> C8H10 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (39.2, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CbCs +""", +) + +entry( + index = 2960, + label = "HSSH_r12 + C9H11 <=> C9H12 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (21, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CbCs2 +""", +) + +entry( + index = 2961, + label = "HSSH_r12 + CH3S-2 <=> CH3SH_r2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (119.2, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/S +""", +) + +entry( + index = 2962, + label = "HSSH_r12 + C2H5S <=> C2H6S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (328, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-17.9912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CsS +""", +) + +entry( + index = 2963, + label = "HSSH_r12 + C3H7S <=> C3H8S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (131, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/Cs2S +""", +) + +entry( + index = 2964, + label = "HSSH_r12 + C2H3S-2 <=> C2H4S-2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (179, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/CS +""", +) + +entry( + index = 2965, + label = "HSSH_r12 + C3H5S <=> C3H6S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (183.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CSCs +""", +) + +entry( + index = 2966, + label = "HSSH_r12 + C4H7S <=> C4H8S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (154.4, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CSCs2 +""", +) + +entry( + index = 2967, + label = "HSSH_r12 + C2H3S-3 <=> C2H4S-3 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (732, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/NonDeS +""", +) + +entry( + index = 2968, + label = "HSSH_r12 + C3H3S <=> C3H4S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (390, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/CS +""", +) + +entry( + index = 2969, + label = "HSSH_r12 + C3H5S-2 <=> C3H6S-2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (171.2, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdS +""", +) + +entry( + index = 2970, + label = "HSSH_r12 + C4H7S-2 <=> C4H8S-2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (51.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCsS +""", +) + +entry( + index = 2971, + label = "HSSH_r12 + C2H3S2 <=> C2H4S2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (466, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (38.9112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CSS +""", +) + +entry( + index = 2972, + label = "HSSH_r12 + C3H5S2 <=> C3H6S2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (234, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CSCsS +""", +) + +entry( + index = 2973, + label = "HSSH_r12 + C3H3S-2 <=> C3H4S-2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (456, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtS +""", +) + +entry( + index = 2974, + label = "C4H5S + HSSH_r12 <=> C4H6S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (190.8, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCsS +""", +) + +entry( + index = 2975, + label = "HSSH_r12 + C7H7S <=> C7H8S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (115.6, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CbS +""", +) + +entry( + index = 2976, + label = "HSSH_r12 + C8H9S <=> C8H10S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (39.4, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CbCsS +""", +) + +entry( + index = 2977, + label = "CHS + HSSH_r12 <=> CH2S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2200, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;CS_pri_rad +""", +) + +entry( + index = 2978, + label = "HSSH_r12 + C2H3S <=> C2H4S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1734, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;CS_rad/Cs +""", +) + +entry( + index = 2979, + label = "CHS2 + HSSH_r12 <=> CH2S2 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (968, 'cm^3/(mol*s)'), + n = 3.06, + Ea = (-10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;CS_rad/S +""", +) + +entry( + index = 2980, + label = "H2S_r + CH3S <=> CH3SH_r1 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1910, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;S_rad/NonDeC +""", +) + +entry( + index = 2981, + label = "H2S_r + C2H3S-4 <=> C2H4S-4 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (732, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (58.9944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;S_rad/Cd +""", +) + +entry( + index = 2982, + label = "H2S_r + C2HS <=> C2H2S + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2980, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;S_rad/Ct +""", +) + +entry( + index = 2983, + label = "H2S_r + C6H5S <=> C6H6S + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (934, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (66.1072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;S_rad/Cb +""", +) + +entry( + index = 2984, + label = "HSS_r3 + H2S_r <=> HSSH_r12 + SH", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2740, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (43.9738, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S_pri;S_rad/NonDeS +""", +) + +entry( + index = 2985, + label = "SH + CH3SH_r1 <=> H2S_r + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (903, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (-2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;S_pri_rad +""", +) + +entry( + index = 2986, + label = "CH3SH_r1 + C2H3S-4 <=> C2H4S-4 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (675, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (35.7732, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Cd +""", +) + +entry( + index = 2987, + label = "C2HS + CH3SH_r1 <=> C2H2S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (716, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (41.0032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Ct +""", +) + +entry( + index = 2988, + label = "CH3SH_r1 + C6H5S <=> C6H6S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (537, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (28.2838, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Cb +""", +) + +entry( + index = 2989, + label = "HSS_r3 + CH3SH_r1 <=> HSSH_r12 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (557, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (67.3206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeC;S_rad/NonDeS +""", +) + +entry( + index = 2990, + label = "SH + C2H4S-4 <=> H2S_r + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (931, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (-6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;S_pri_rad +""", +) + +entry( + index = 2991, + label = "C2H4S-4 + CH3S <=> CH3SH_r1 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1810, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (-2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;S_rad/NonDeC +""", +) + +entry( + index = 2992, + label = "C2HS + C2H4S-4 <=> C2H2S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2110, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;S_rad/Ct +""", +) + +entry( + index = 2993, + label = "C2H4S-4 + C6H5S <=> C6H6S + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (682, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (7.9496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;S_rad/Cb +""", +) + +entry( + index = 2994, + label = "HSS_r3 + C2H4S-4 <=> HSSH_r12 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (459, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (-6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cd;S_rad/NonDeS +""", +) + +entry( + index = 2995, + label = "SH + C2H2S <=> H2S_r + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (493, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;S_pri_rad +""", +) + +entry( + index = 2996, + label = "C2H2S + CH3S <=> CH3SH_r1 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (250, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (-3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;S_rad/NonDeC +""", +) + +entry( + index = 2997, + label = "C2H2S + C2H3S-4 <=> C2H4S-4 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (275, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;S_rad/Cd +""", +) + +entry( + index = 2998, + label = "C2H2S + C6H5S <=> C6H6S + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (964, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (-2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;S_rad/Cb +""", +) + +entry( + index = 2999, + label = "HSS_r3 + C2H2S <=> HSSH_r12 + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (351, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (33.0118, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Ct;S_rad/NonDeS +""", +) + +entry( + index = 3000, + label = "SH + C6H6S <=> H2S_r + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (199, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (-5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;S_pri_rad +""", +) + +entry( + index = 3001, + label = "C6H6S + CH3S <=> CH3SH_r1 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (241, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (-3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;S_rad/NonDeC +""", +) + +entry( + index = 3002, + label = "C6H6S + C2H3S-4 <=> C2H4S-4 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (114, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;S_rad/Cd +""", +) + +entry( + index = 3003, + label = "C2HS + C6H6S <=> C2H2S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1240, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;S_rad/Ct +""", +) + +entry( + index = 3004, + label = "HSS_r3 + C6H6S <=> HSSH_r12 + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (384, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (39.0367, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;S_rad/NonDeS +""", +) + +entry( + index = 3005, + label = "SH + HSSH_r12 <=> H2S_r + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2880, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (-10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;S_pri_rad +""", +) + +entry( + index = 3006, + label = "HSSH_r12 + CH3S <=> CH3SH_r1 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1234, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (-9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;S_rad/NonDeC +""", +) + +entry( + index = 3007, + label = "HSSH_r12 + C2H3S-4 <=> C2H4S-4 + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (380, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Cd +""", +) + +entry( + index = 3008, + label = "C2HS + HSSH_r12 <=> C2H2S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2220, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (-1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Ct +""", +) + +entry( + index = 3009, + label = "HSSH_r12 + C6H5S <=> C6H6S + HSS_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1896, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (-7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Cb +""", +) + +entry( + index = 3010, + label = "C3H3-2 + C2H4O-2 <=> C3H4 + C2H3O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0065, 'cm^3/(mol*s)'), + n = 4.245, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2500, 'K'), + ), + rank = 6, + shortDesc = u"""CBS-QB3 (RRHO), SSM""", + longDesc = +u""" +SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) + +Converted to training reaction from rate rule: O/H/OneDe;C_rad/H2/Ct +""", +) + +entry( + index = 3011, + label = "C3H4-1 + C2H3O-3 <=> C2H4O-2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.0084, 'cm^3/(mol*s)'), + n = 4.36, + Ea = (103.257, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2500, 'K'), + ), + rank = 6, + shortDesc = u"""CBS-QB3 (RRHO), SSM""", + longDesc = +u""" +SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) + +Converted to training reaction from rate rule: Cd_Cdd/H2;O_rad/Cd\H_Cd\H2 +""", +) + +entry( + index = 3012, + label = "OH_p23 + C2H4O <=> H2O + C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2e+06, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (-5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (295, 'K'), + Tmax = (600, 'K'), + ), + rank = 11, + shortDesc = u"""NIST SSM""", + longDesc = +u""" +NIST CH3CHO + OH = CH3CO + H2O rate coefficient ref: DOI: 10.1016/S0082-0784(96)80252-9 +Most estimates seem to be ~ 3E+12 for 200-350 K range + +Converted to training reaction from rate rule: CO/H/Cs;O_pri_rad +""", +) + +entry( + index = 3013, + label = "H2O2 + C2H3O <=> C2H4O + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.66e-06, 'cm^3/(mol*s)'), + n = 5.09, + Ea = (164.32, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", + longDesc = +u""" +ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and +relative yields: butanal + HO2 reactions +Refitted from four parameter fits to three parameters fits, + +Converted to training reaction from rate rule: H2O2;CO_rad/Cs +""", +) + +entry( + index = 3014, + label = "H2O2 + C3H5O <=> C3H6O + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.24e-11, 'cm^3/(mol*s)'), + n = 6.525, + Ea = (12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", + longDesc = +u""" +ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and +relative yields: butanal + HO2 reactions +Refitted from four parameter fits to three parameters fits, + +Converted to training reaction from rate rule: H2O2;C_rad/H/CO/Cs +""", +) + +entry( + index = 3015, + label = "H2O2 + C4H7O-7 <=> C4H8O-7 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.66e-07, 'cm^3/(mol*s)'), + n = 5.407, + Ea = (0.16736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", + longDesc = +u""" +ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and +relative yields: butanal + HO2 reactions +Refitted from four parameter fits to three parameters fits, + +Converted to training reaction from rate rule: H2O2;C_rad/H/Cs\H2\CO/Cs +""", +) + +entry( + index = 3016, + label = "H2O2 + C3H7 <=> C3H8 + HO2_r3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.66e-07, 'cm^3/(mol*s)'), + n = 5.407, + Ea = (0.16736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""Same as C_rad/H/Cs\H2\CO/Cs H2O2""", + longDesc = +u""" +CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR. +ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and +relative yields: butanal + HO2 reactions +Refitted from four parameter fits to three parameters fits, + +Converted to training reaction from rate rule: H2O2;C_rad/H/NonDeC +""", +) + +entry( + index = 3017, + label = "OH_p23 + C4H8-4 <=> H2O + C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (67, 'cm^3/(mol*s)'), + n = 3.475, + Ea = (-11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CCSD(T)/6-311++G(d,p)""", + longDesc = +u""" +Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical +s-allylic site from 1-Butene + OH ref: DOI: 10.1021/jp1062786 + +Converted to training reaction from rate rule: C/H2/CdCs;O_pri_rad +""", +) + +entry( + index = 3018, + label = "OH_p23 + C4H8-2 <=> H2O + C4H7-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (12.18, 'cm^3/(mol*s)'), + n = 3.774, + Ea = (-6.23416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CCSD(T)/6-311++G(d,p)""", + longDesc = +u""" +Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical +p-allylic site of 2-butene ref: DOI: 10.1021/jp1062786 + +Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;O_pri_rad +""", +) + +entry( + index = 3019, + label = "OH_p23 + C4H8 <=> H2O + C4H7", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (12, 'cm^3/(mol*s)'), + n = 3.594, + Ea = (-4.47688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CCSD(T)/6-311++G(d,p)""", + longDesc = +u""" +Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical +p-allylic site of iso-butene ref: DOI: 10.1021/jp1062786 + +Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;O_pri_rad +""", +) + From f94b26c70ca872cc4448e4fc5801d938acaf2135 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:38:04 -0400 Subject: [PATCH 19/68] HO2_Elimination_from_PeroxyRadical rules to training reactions --- .../groups.py | 448 +++++++------- .../rules.py | 567 ------------------ .../training/dictionary.txt | 406 ++++++++++++- .../training/reactions.py | 374 +++++++++++- 4 files changed, 984 insertions(+), 811 deletions(-) diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py index b9babb3358..2d096f8d77 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py @@ -12,8 +12,8 @@ template(reactants=["R2OO"], products=["R=R", "OOH"], ownReverse=False) reverse = "HO2_concerted_addition" - reversible = True + recipe(actions=[ ['BREAK_BOND', '*1', 1, '*5'], ['BREAK_BOND', '*2', 1, '*3'], @@ -28,11 +28,11 @@ label = "R2OO", group = """ -1 *1 [C,Si,O,S,N] u0 {2,S} {5,S} -2 *2 [C,Si,N,S] u0 {1,S} {3,S} -3 *3 [O,S] u0 {2,S} {4,S} +1 *2 [C,Si,N,S] u0 {2,S} {3,S} +2 *1 [C,Si,O,S,N] u0 {1,S} {5,S} +3 *3 [O,S] u0 {1,S} {4,S} 4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} +5 *5 H u0 {2,S} """, kinetics = None, ) @@ -42,11 +42,11 @@ label = "R2OO_0H", group = """ -1 *1 Cd u0 {2,S} {5,S} -2 *2 C u0 {1,S} {3,S} -3 *3 [O,S] u0 {2,S} {4,S} +1 *2 C u0 {2,S} {3,S} +2 *1 Cd u0 {1,S} {5,S} +3 *3 [O,S] u0 {1,S} {4,S} 4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} +5 *5 H u0 {2,S} """, kinetics = None, ) @@ -56,13 +56,13 @@ label = "R2OO_0H_2H", group = """ -1 *1 Cd u0 {2,S} {5,S} -2 *2 C u0 {1,S} {3,S} {6,S} {7,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {2,S} -7 H u0 {2,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 Cd u0 {1,S} {7,S} +3 *3 [O,S] u0 {1,S} {6,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *4 [O,S] u1 {3,S} +7 *5 H u0 {2,S} """, kinetics = None, ) @@ -72,11 +72,11 @@ label = "R2OO_O", group = """ -1 *1 [O,S] u0 {2,S} {5,S} -2 *2 C u0 {1,S} {3,S} -3 *3 [O,S] u0 {2,S} {4,S} +1 *2 C u0 {2,S} {3,S} +2 *1 [O,S] u0 {1,S} {5,S} +3 *3 [O,S] u0 {1,S} {4,S} 4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} +5 *5 H u0 {2,S} """, kinetics = None, ) @@ -86,13 +86,13 @@ label = "R2OO_O_HNd", group = """ -1 *1 [O,S] u0 {2,S} {5,S} -2 *2 C u0 {1,S} {3,S} {6,S} {7,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {2,S} -7 C u0 {2,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 [O,S] u0 {1,S} {7,S} +3 *3 [O,S] u0 {1,S} {6,S} +4 H u0 {1,S} +5 C u0 {1,S} +6 *4 [O,S] u1 {3,S} +7 *5 H u0 {2,S} """, kinetics = None, ) @@ -102,13 +102,13 @@ label = "R2OO_2H", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} 2 *2 C u0 {1,S} {3,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} +3 *3 [O,S] u0 {2,S} {7,S} +4 *5 H u0 {1,S} +5 H u0 {1,S} 6 H u0 {1,S} -7 H u0 {1,S} +7 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -118,15 +118,15 @@ label = "R2OO_2H_2H", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *5 H u0 {2,S} +7 H u0 {2,S} 8 H u0 {2,S} -9 H u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -136,15 +136,15 @@ label = "R2OO_2H_HNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 *5 H u0 {2,S} +7 H u0 {2,S} 8 H u0 {2,S} -9 [Cs,O,S] u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -154,15 +154,15 @@ label = "R2OO_2H_HDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 *5 H u0 {2,S} +7 H u0 {2,S} 8 H u0 {2,S} -9 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -172,16 +172,16 @@ label = "R2OO_2H_HCd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 Cd u0 {1,S} {10,D} +5 H u0 {1,S} +6 *5 H u0 {2,S} +7 H u0 {2,S} 8 H u0 {2,S} -9 Cd u0 {2,S} {10,D} -10 Cd u0 {9,D} +9 *4 [O,S] u1 {3,S} +10 Cd u0 {4,D} """, kinetics = None, ) @@ -191,15 +191,15 @@ label = "R2OO_2H_NdNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 [Cs,O,S] u0 {2,S} -9 [Cs,O,S] u0 {2,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 *5 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -209,15 +209,15 @@ label = "R2OO_2H_NdDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 [Cs,O,S] u0 {2,S} -9 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 *5 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -227,15 +227,15 @@ label = "R2OO_2H_DeDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 [Cd,Ct,Cb,CO,CS] u0 {2,S} -9 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 *5 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -245,13 +245,13 @@ label = "R2OO_HNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} 2 *2 C u0 {1,S} {3,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O,S] u0 {1,S} +3 *3 [O,S] u0 {2,S} {7,S} +4 *5 H u0 {1,S} +5 H u0 {1,S} +6 [Cs,O,S] u0 {1,S} +7 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -261,15 +261,15 @@ label = "R2OO_HNd_2H", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O,S] u0 {1,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *5 H u0 {2,S} +7 H u0 {2,S} +8 [Cs,O,S] u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -279,15 +279,15 @@ label = "R2OO_HNd_HNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O,S] u0 {1,S} -8 H u0 {2,S} -9 [Cs,O,S] u0 {2,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 *5 H u0 {2,S} +7 H u0 {2,S} +8 [Cs,O,S] u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -297,15 +297,15 @@ label = "R2OO_HNd_HDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O,S] u0 {1,S} -8 H u0 {2,S} -9 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 *5 H u0 {2,S} +7 H u0 {2,S} +8 [Cs,O,S] u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -315,15 +315,15 @@ label = "R2OO_HNd_NdNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O,S] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 *5 H u0 {2,S} +7 H u0 {2,S} 8 [Cs,O,S] u0 {2,S} -9 [Cs,O,S] u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -333,15 +333,15 @@ label = "R2OO_HNd_NdDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O,S] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 *5 H u0 {2,S} +7 H u0 {2,S} 8 [Cs,O,S] u0 {2,S} -9 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -351,15 +351,15 @@ label = "R2OO_HNd_DeDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O,S] u0 {1,S} -8 [Cd,Ct,Cb,CO,CS] u0 {2,S} -9 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 *5 H u0 {2,S} +7 H u0 {2,S} +8 [Cs,O,S] u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -369,13 +369,13 @@ label = "R2OO_HDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} 2 *2 C u0 {1,S} {3,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 H u0 {1,S} -7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 *3 [O,S] u0 {2,S} {7,S} +4 *5 H u0 {1,S} +5 H u0 {1,S} +6 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -493,13 +493,13 @@ label = "R2OO_NdNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} 2 *2 C u0 {1,S} {3,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} +3 *3 [O,S] u0 {2,S} {7,S} +4 *5 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} 6 [Cs,O,S] u0 {1,S} -7 [Cs,O,S] u0 {1,S} +7 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -509,15 +509,15 @@ label = "R2OO_NdNd_2H", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O,S] u0 {1,S} -7 [Cs,O,S] u0 {1,S} -8 H u0 {2,S} -9 H u0 {2,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *5 H u0 {2,S} +7 [Cs,O,S] u0 {2,S} +8 [Cs,O,S] u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -527,15 +527,15 @@ label = "R2OO_NdNd_HNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O,S] u0 {1,S} -7 [Cs,O,S] u0 {1,S} -8 H u0 {2,S} -9 [Cs,O,S] u0 {2,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 *5 H u0 {2,S} +7 [Cs,O,S] u0 {2,S} +8 [Cs,O,S] u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -545,15 +545,15 @@ label = "R2OO_NdNd_HDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O,S] u0 {1,S} -7 [Cs,O,S] u0 {1,S} -8 H u0 {2,S} -9 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 *5 H u0 {2,S} +7 [Cs,O,S] u0 {2,S} +8 [Cs,O,S] u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -563,15 +563,15 @@ label = "R2OO_NdNd_NdNd", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O,S] u0 {1,S} -7 [Cs,O,S] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 *5 H u0 {2,S} +7 [Cs,O,S] u0 {2,S} 8 [Cs,O,S] u0 {2,S} -9 [Cs,O,S] u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -581,15 +581,15 @@ label = "R2OO_NdNd_NdDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O,S] u0 {1,S} -7 [Cs,O,S] u0 {1,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 *5 H u0 {2,S} +7 [Cs,O,S] u0 {2,S} 8 [Cs,O,S] u0 {2,S} -9 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -599,15 +599,15 @@ label = "R2OO_NdNd_DeDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,S} {8,S} {9,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O,S] u0 {1,S} -7 [Cs,O,S] u0 {1,S} -8 [Cd,Ct,Cb,CO,CS] u0 {2,S} -9 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 {1,S} {6,S} {7,S} {8,S} +3 *3 [O,S] u0 {1,S} {9,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 *5 H u0 {2,S} +7 [Cs,O,S] u0 {2,S} +8 [Cs,O,S] u0 {2,S} +9 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -617,13 +617,13 @@ label = "R2OO_NdDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} 2 *2 C u0 {1,S} {3,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} -6 [Cs,O,S] u0 {1,S} -7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 *3 [O,S] u0 {2,S} {7,S} +4 *5 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 *4 [O,S] u1 {3,S} """, kinetics = None, ) @@ -741,13 +741,13 @@ label = "R2OO_DeDe", group = """ -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} 2 *2 C u0 {1,S} {3,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 *4 [O,S] u1 {3,S} -5 *5 H u0 {1,S} +3 *3 [O,S] u0 {2,S} {7,S} +4 *5 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} 6 [Cd,Ct,Cb,CO,CS] u0 {1,S} -7 [Cd,Ct,Cb,CO,CS] u0 {1,S} +7 *4 [O,S] u1 {3,S} """, kinetics = None, ) diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py index a6641afad7..ad2f8e0072 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py @@ -10,570 +10,3 @@ .. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') """ -entry( - index = 835, - label = "R2OO", - kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), - n = 1, - alpha = 0, - E0 = (30, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, -) - -entry( - index = 836, - label = "R2OO_2H_2H", - kinetics = ArrheniusEP( - A = (1.56e+07, 's^-1'), - n = 1.69, - alpha = 0, - E0 = (29.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", -) - -entry( - index = 837, - label = "R2OO_HNd_2H", - kinetics = ArrheniusEP( - A = (4.79e+07, 's^-1'), - n = 1.46, - alpha = 0, - E0 = (29.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", -) - -entry( - index = 838, - label = "R2OO_NdNd_2H", - kinetics = ArrheniusEP( - A = (5.06e+08, 's^-1'), - n = 1.19, - alpha = 0, - E0 = (29.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", -) - -entry( - index = 839, - label = "R2OO_2H_HNd", - kinetics = ArrheniusEP( - A = (9.79e+08, 's^-1'), - n = 1.17, - alpha = 0, - E0 = (30.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", -) - -entry( - index = 840, - label = "R2OO_HNd_HNd", - kinetics = ArrheniusEP( - A = (1.65e+09, 's^-1'), - n = 1.01, - alpha = 0, - E0 = (29.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", -) - -entry( - index = 841, - label = "R2OO_NdNd_HNd", - kinetics = ArrheniusEP( - A = (6.48e+10, 's^-1'), - n = 0.57, - alpha = 0, - E0 = (29.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", -) - -entry( - index = 842, - label = "R2OO_2H_NdNd", - kinetics = ArrheniusEP( - A = (7.48e+09, 's^-1'), - n = 1.08, - alpha = 0, - E0 = (29.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", -) - -entry( - index = 843, - label = "R2OO_HNd_NdNd", - kinetics = ArrheniusEP( - A = (8.11e+14, 's^-1'), - n = -0.78, - alpha = 0, - E0 = (30.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", -) - -entry( - index = 844, - label = "R2OO_NdNd_NdNd", - kinetics = ArrheniusEP( - A = (3.1e+19, 's^-1'), - n = -1.78, - alpha = 0, - E0 = (31.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", -) - -entry( - index = 845, - label = "R2OO_2H_HCd", - kinetics = ArrheniusEP( - A = (825300, 's^-1', '*|/', 5), - n = 1.829, - alpha = 0, - E0 = (24.247, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections.""", - longDesc = -u""" -MRH CBS-QB3 calculations for the reaction CH3-CH(OO)-CH=CH2 => CH2=CH-CH=CH2 + HO2 - -Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of -interest to MRH/MHS because the butanol model was sensitive to CH3-*CH-CH=CHOH => CH2=CH-CH=CHOH + HO2. -The high-p limit kinetics were necessary to estimate a k(T,P) for this PES. MRH could not find a -stable TS geometry for the exact reaction. Instead, I removed the OH group and found -a stable TS for that reaction (the titled reaction for this node). - -Reactant: 3 hindered rotors were considered (the -OO, -CH3, and -CH=CH2 torsions) -TS: 0 hindered rotors were considered (MRH attempted to treat the -CH=CH2 torsion as a hindered rotor, - but with no luck. The complete 360 degree spin would interfere with the HO2 elimination). -Product: 1 hindered rotor was considered (the -CH=CH2 torsion of 1,3-butadiene) - -All external symmetry numbers were set equal to one, with the exception of 1,3-butadience which was set to two. -The k(T) was calculated from 600 - 2000 K, in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: -k(T) = 2.476e+06 * (T/1K)^1.829 * exp(-24.247 kcal/mol / RT) cm3/mol/s. MRH divided this rate coefficient by -three to account for the reaction path degeneracy, yielding the value stored in the rateLibrary. -""", -) - -entry( - index = 846, - label = "R2OO_2H_HDe", - kinetics = ArrheniusEP( - A = (825300, 's^-1', '*|/', 5), - n = 1.829, - alpha = 0, - E0 = (24.247, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Same as node 845 (MRH assumption)""", - longDesc = -u""" -MRH approximation for the general R2OO_2H_HDe node - -MRH computed the rate coefficient for the reaction CH3-CH(OO)-CH=CH2 => CH2=CH-CH=CH2 + HO2 (see node 845). -The difference between the R2OO_2H_HDe and CH3CH(OO)CHCH2 nodes is defining the delocalized group (in the -case of the CH3CH(OO)CHCH2 node, the -CH=CH2 functional group). MRH thinks using the kinetics for node 845 -in the event node 846 is hit is reasonable, considering this part of the molecule does not play a role in the -TS (and it is certainly better than leaving RMG to estimate via "Average of Average"). -""", -) - -entry( - index = 847, - label = "R2OO_O_HNd", - kinetics = ArrheniusEP( - A = (6.813e+10, 's^-1', '*|/', 10), - n = 0.493, - alpha = 0, - E0 = (11.894, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections.""", - longDesc = -u""" -MRH CBS-QB3 calculations for the reaction CH3-CH(OO)-OH => CH3-CH=O + HO2 - -Previous RMG estimate for this reaction was zero (RMG only allowed HO2 direct elimination -to occur for species with the structure H-C-C-O-O* ... note the atom next to the hydrogen -had to be a carbon). - -MRH calculated the rate coefficient using the CBS-QB3 method. 1-d hindered rotor -corrections were applied and NO tunneling correction. The reason no tunneling correction -was applied is that the TS is lower in energy than the products, CH3CHO + HO2. - -da Silva, Bozzelli, Liang, and Farrell (dx.doi.org/10.1021/jp903210a) recently studied -this reaction system (ethanol + O2). In their calculations (G3B3), they determined a stable -adduct existed between the reactant CH3CH(OO)OH and the products CH3CHO+HO2. The adduct is -stable due to H-bonding. MRH believes his TS is for the reactant to the adduct. -Comparing my k(T) with the da Silva et al. k(T) (for forming the adduct) shows very -good agreement, within a factor of 2 over the valid temperature range. Furthermore, the -da Silva et al. calculation for the adduct going to product is between 2-5 orders of -magnitude faster than reactants going to adduct, so it is a reasonable assumption -to say the first step is the rate-limiting step. - -Comparing my k(T) with two other sources for this reaction (dx.doi.org/10.1021/jp003762p and -I. Hermans et al., AIAA Journal, 109, (2005), 4303-4311) also shows good agreement. -I am setting the rank for this k(T) to be 5 (very uncertain). - -Information on the TST calculations: - -Reactant: 3 hindered rotors were considered (the -OO, -CH3, and -OH torsions) -TS: 1 hindered rotor was considered (the -CH3 torsion) -Product: 1 hindered rotor was considered (the -CH3 torsion of CH3CHO) - -All external symmetry numbers were set equal to one. -The k(T) was calculated from 600 - 2000 K, in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: -k(T) = 6.813e+10 * (T/1K)^0.493 * exp(-11.894 kcal/mol / RT) cm3/mol/s. -""", -) - -entry( - index = 848, - label = "R2OO_O", - kinetics = ArrheniusEP( - A = (6.38e+12, 's^-1', '*|/', 5), - n = 0, - alpha = 0, - E0 = (11.4, 'kcal/mol', '+|-', 2), - Tmin = (200, 'K'), - Tmax = (600, 'K'), - ), - rank = 5, - shortDesc = u"""Hermans et al. 2005 (doi:10.1021/jp044080v) G2M calculations""", - longDesc = -u""" -MRH approximation for the general OCOO node - -In the event RMG finds any H-O-C-O-O* connection, the kinetics used for direct -HO2 elimination will be those of CH3-CH(OO)-OH => CH3CHO + HO2. -""", -) - -entry( - index = 849, - label = "R2OO_2H_2H", - kinetics = ArrheniusEP( - A = (4.84e+06, 's^-1'), - n = 1.67, - alpha = 0, - E0 = (29.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""pp, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 849, - label = "R2OO_2H_2H", - kinetics = ArrheniusEP( - A = (4.84e+06, 's^-1'), - n = 1.67, - alpha = 0, - E0 = (29.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""pp, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 850, - label = "R2OO_2H_HNd", - kinetics = ArrheniusEP( - A = (1.36e+08, 's^-1'), - n = 1.28, - alpha = 0, - E0 = (30, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""sp, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 850, - label = "R2OO_2H_HNd", - kinetics = ArrheniusEP( - A = (1.36e+08, 's^-1'), - n = 1.28, - alpha = 0, - E0 = (30, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""sp, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 851, - label = "R2OO_HNd_2H", - kinetics = ArrheniusEP( - A = (2.08e+08, 's^-1'), - n = 1.25, - alpha = 0, - E0 = (29.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""ps, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 851, - label = "R2OO_HNd_2H", - kinetics = ArrheniusEP( - A = (2.08e+08, 's^-1'), - n = 1.25, - alpha = 0, - E0 = (29.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""ps, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 852, - label = "R2OO_2H_NdNd", - kinetics = ArrheniusEP( - A = (3.66e+10, 's^-1'), - n = 0.62, - alpha = 0, - E0 = (30.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""tp, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 852, - label = "R2OO_2H_NdNd", - kinetics = ArrheniusEP( - A = (3.66e+10, 's^-1'), - n = 0.62, - alpha = 0, - E0 = (30.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""tp, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 853, - label = "R2OO_NdNd_2H", - kinetics = ArrheniusEP( - A = (1.94e+08, 's^-1'), - n = 1.27, - alpha = 0, - E0 = (29.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""pt, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 853, - label = "R2OO_NdNd_2H", - kinetics = ArrheniusEP( - A = (1.94e+08, 's^-1'), - n = 1.27, - alpha = 0, - E0 = (29.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""pt, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 855, - label = "R2OO_HNd_HNd", - kinetics = ArrheniusEP( - A = (1.087e+11, 's^-1'), - n = 0.8, - alpha = 0, - E0 = (29.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""ss ,Multiplied 1.5 to trans rate coefficient , CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 855, - label = "R2OO_HNd_HNd", - kinetics = ArrheniusEP( - A = (1.087e+11, 's^-1'), - n = 0.8, - alpha = 0, - E0 = (29.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""ss ,Multiplied 1.5 to trans rate coefficient , CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 856, - label = "R2OO_NdNd_HNd", - kinetics = ArrheniusEP( - A = (3.5e+10, 's^-1'), - n = 0.71, - alpha = 0, - E0 = (30.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""st, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 856, - label = "R2OO_NdNd_HNd", - kinetics = ArrheniusEP( - A = (3.5e+10, 's^-1'), - n = 0.71, - alpha = 0, - E0 = (30.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""st, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 857, - label = "R2OO_HNd_NdNd", - kinetics = ArrheniusEP( - A = (5.62e+10, 's^-1'), - n = 0.58, - alpha = 0, - E0 = (29.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""ts, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 857, - label = "R2OO_HNd_NdNd", - kinetics = ArrheniusEP( - A = (5.62e+10, 's^-1'), - n = 0.58, - alpha = 0, - E0 = (29.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""ts, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 858, - label = "R2OO_NdNd_NdNd", - kinetics = ArrheniusEP( - A = (6.25e+12, 's^-1'), - n = 0.02, - alpha = 0, - E0 = (30.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""tt, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 858, - label = "R2OO_NdNd_NdNd", - kinetics = ArrheniusEP( - A = (6.25e+12, 's^-1'), - n = 0.02, - alpha = 0, - E0 = (30.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""tt, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 869, - label = "R2OO_0H_2H", - kinetics = ArrheniusEP( - A = (3.63e+09, 's^-1'), - n = 1.11, - alpha = 0, - E0 = (42.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""BMK/cbsb7, HO""", -) - diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/dictionary.txt b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/dictionary.txt index 9b89ca579a..a06a9e65ff 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/dictionary.txt +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/dictionary.txt @@ -1,24 +1,400 @@ C2H3O3 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,D} -3 *3 O u0 p2 c0 {2,S} {6,S} -4 *5 H u0 p0 c0 {1,S} -5 O u0 p2 c0 {2,D} -6 *4 O u1 p2 c0 {3,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +1 *3 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 *4 O u1 p2 c0 {1,S} +4 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +6 *5 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} C2H2O -1 *1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 *2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} HO2 multiplicity 2 1 *4 O u0 p2 c0 {2,S} {3,S} -2 *5 H u0 p0 c0 {1,S} -3 *3 O u1 p2 c0 {1,S} +2 *3 O u1 p2 c0 {1,S} +3 *5 H u0 p0 c0 {1,S} + +C2H5O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *5 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H7O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *4 O u1 p2 c0 {1,S} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 *5 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H9O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *4 O u1 p2 c0 {1,S} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 *5 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H8 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C3H7O2-2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 *5 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C3H6-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H9O2-2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 *1 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *5 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H8-2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *2 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +C5H11O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *4 O u1 p2 c0 {1,S} +3 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 *5 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C5H10 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *2 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} + +C4H9O2-3 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 *5 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H8-3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C5H11O2-2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 *5 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C5H10-2 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *1 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} + +C6H13O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +9 *5 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} + +C6H12 +1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *1 C u0 p0 c0 {3,S} {4,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} + +C4H7O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 *1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {12,S} {13,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *5 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C4H6 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C2H5O3 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {4,S} +2 *1 O u0 p2 c0 {4,S} {10,S} +3 *4 O u1 p2 c0 {1,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *5 H u0 p0 c0 {2,S} + +C2H4O +1 *1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH3O3 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {4,S} +2 *1 O u0 p2 c0 {4,S} {7,S} +3 *4 O u1 p2 c0 {1,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *5 H u0 p0 c0 {2,S} + +CH2O +1 *1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C3H5O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *5 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C3H4 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py index 3a91c6b67c..5ce0db73ef 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py @@ -18,12 +18,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'J. W. Allen'", "'C. F. Goldsmith'", "'W. H. Green'"], + authors = [""'J. W. Allen'"", ""'C. F. Goldsmith'"", ""'W. H. Green'""], title = 'Automatic Estimation of Pressure-Dependent Rate Coefficients', - journal = "'Phys. Chem. Chem. Phys.'", - volume = "'14'", - pages = """'1131-1155'""", - year = "'2012'", + journal = ""'Phys. Chem. Chem. Phys.'"", + volume = ""'14'"", + pages = ""'1131-1155'"", + year = ""'2012'"", ), referenceType = "theory", rank = 10, @@ -37,3 +37,367 @@ """, ) +entry( + index = 1, + label = "C2H5O2 <=> C2H4 + HO2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (3e+10, 's^-1'), + n = 1, + Ea = (125.52, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + longDesc = +u""" +Converted to training reaction from rate rule: R2OO +""", +) + +entry( + index = 2, + label = "C2H5O2 <=> C2H4 + HO2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4.68e+07, 's^-1'), + n = 1.69, + Ea = (124.683, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_2H_2H +""", +) + +entry( + index = 3, + label = "C3H7O2 <=> C3H6 + HO2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.58e+07, 's^-1'), + n = 1.46, + Ea = (123.01, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_HNd_2H +""", +) + +entry( + index = 4, + label = "C4H9O2 <=> C4H8 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.06e+08, 's^-1'), + n = 1.19, + Ea = (125.102, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_NdNd_2H +""", +) + +entry( + index = 5, + label = "C3H7O2-2 <=> C3H6-2 + HO2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (5.874e+09, 's^-1'), + n = 1.17, + Ea = (125.938, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_2H_HNd +""", +) + +entry( + index = 6, + label = "C4H9O2-2 <=> C4H8-2 + HO2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.3e+09, 's^-1'), + n = 1.01, + Ea = (123.846, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_HNd_HNd +""", +) + +entry( + index = 7, + label = "C5H11O2 <=> C5H10 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.48e+10, 's^-1'), + n = 0.57, + Ea = (125.102, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_NdNd_HNd +""", +) + +entry( + index = 8, + label = "C4H9O2-3 <=> C4H8-3 + HO2", + degeneracy = 9.0, + kinetics = Arrhenius( + A = (6.732e+10, 's^-1'), + n = 1.08, + Ea = (124.265, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_2H_NdNd +""", +) + +entry( + index = 9, + label = "C5H11O2-2 <=> C5H10-2 + HO2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.622e+15, 's^-1'), + n = -0.78, + Ea = (127.194, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_HNd_NdNd +""", +) + +entry( + index = 10, + label = "C6H13O2 <=> C6H12 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.1e+19, 's^-1'), + n = -1.78, + Ea = (132.633, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_NdNd_NdNd +""", +) + +entry( + index = 11, + label = "C4H7O2 <=> C4H6 + HO2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.4759e+06, 's^-1', '*|/', 5), + n = 1.829, + Ea = (101.449, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections.""", + longDesc = +u""" +MRH CBS-QB3 calculations for the reaction CH3-CH(OO)-CH=CH2 => CH2=CH-CH=CH2 + HO2 + +Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of +interest to MRH/MHS because the butanol model was sensitive to CH3-*CH-CH=CHOH => CH2=CH-CH=CHOH + HO2. +The high-p limit kinetics were necessary to estimate a k(T,P) for this PES. MRH could not find a +stable TS geometry for the exact reaction. Instead, I removed the OH group and found +a stable TS for that reaction (the titled reaction for this node). + +Reactant: 3 hindered rotors were considered (the -OO, -CH3, and -CH=CH2 torsions) +TS: 0 hindered rotors were considered (MRH attempted to treat the -CH=CH2 torsion as a hindered rotor, + but with no luck. The complete 360 degree spin would interfere with the HO2 elimination). +Product: 1 hindered rotor was considered (the -CH=CH2 torsion of 1,3-butadiene) + +All external symmetry numbers were set equal to one, with the exception of 1,3-butadience which was set to two. +The k(T) was calculated from 600 - 2000 K, in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: +k(T) = 2.476e+06 * (T/1K)^1.829 * exp(-24.247 kcal/mol / RT) cm3/mol/s. MRH divided this rate coefficient by +three to account for the reaction path degeneracy, yielding the value stored in the rateLibrary. + +Converted to training reaction from rate rule: R2OO_2H_HCd +""", +) + +entry( + index = 12, + label = "C4H7O2 <=> C4H6 + HO2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.4759e+06, 's^-1', '*|/', 5), + n = 1.829, + Ea = (101.449, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""Same as node 845 (MRH assumption)""", + longDesc = +u""" +MRH approximation for the general R2OO_2H_HDe node + +MRH computed the rate coefficient for the reaction CH3-CH(OO)-CH=CH2 => CH2=CH-CH=CH2 + HO2 (see node 845). +The difference between the R2OO_2H_HDe and CH3CH(OO)CHCH2 nodes is defining the delocalized group (in the +case of the CH3CH(OO)CHCH2 node, the -CH=CH2 functional group). MRH thinks using the kinetics for node 845 +in the event node 846 is hit is reasonable, considering this part of the molecule does not play a role in the +TS (and it is certainly better than leaving RMG to estimate via "Average of Average"). + +Converted to training reaction from rate rule: R2OO_2H_HDe +""", +) + +entry( + index = 13, + label = "C2H5O3 <=> C2H4O + HO2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.813e+10, 's^-1', '*|/', 10), + n = 0.493, + Ea = (123.219, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections.""", + longDesc = +u""" +MRH CBS-QB3 calculations for the reaction CH3-CH(OO)-OH => CH3-CH=O + HO2 + +Previous RMG estimate for this reaction was zero (RMG only allowed HO2 direct elimination +to occur for species with the structure H-C-C-O-O* ... note the atom next to the hydrogen +had to be a carbon). + +MRH calculated the rate coefficient using the CBS-QB3 method. 1-d hindered rotor +corrections were applied and NO tunneling correction. The reason no tunneling correction +was applied is that the TS is lower in energy than the products, CH3CHO + HO2. + +da Silva, Bozzelli, Liang, and Farrell (dx.doi.org/10.1021/jp903210a) recently studied +this reaction system (ethanol + O2). In their calculations (G3B3), they determined a stable +adduct existed between the reactant CH3CH(OO)OH and the products CH3CHO+HO2. The adduct is +stable due to H-bonding. MRH believes his TS is for the reactant to the adduct. +Comparing my k(T) with the da Silva et al. k(T) (for forming the adduct) shows very +good agreement, within a factor of 2 over the valid temperature range. Furthermore, the +da Silva et al. calculation for the adduct going to product is between 2-5 orders of +magnitude faster than reactants going to adduct, so it is a reasonable assumption +to say the first step is the rate-limiting step. + +Comparing my k(T) with two other sources for this reaction (dx.doi.org/10.1021/jp003762p and +I. Hermans et al., AIAA Journal, 109, (2005), 4303-4311) also shows good agreement. +I am setting the rank for this k(T) to be 5 (very uncertain). + +Information on the TST calculations: + +Reactant: 3 hindered rotors were considered (the -OO, -CH3, and -OH torsions) +TS: 1 hindered rotor was considered (the -CH3 torsion) +Product: 1 hindered rotor was considered (the -CH3 torsion of CH3CHO) + +All external symmetry numbers were set equal to one. +The k(T) was calculated from 600 - 2000 K, in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: +k(T) = 6.813e+10 * (T/1K)^0.493 * exp(-11.894 kcal/mol / RT) cm3/mol/s. + +Converted to training reaction from rate rule: R2OO_O_HNd +""", +) + +entry( + index = 14, + label = "CH3O3 <=> CH2O + HO2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.38e+12, 's^-1', '*|/', 5), + n = 0, + Ea = (123.219, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (600, 'K'), + ), + rank = 6, + shortDesc = u"""Hermans et al. 2005 (doi:10.1021/jp044080v) G2M calculations""", + longDesc = +u""" +MRH approximation for the general OCOO node + +In the event RMG finds any H-O-C-O-O* connection, the kinetics used for direct +HO2 elimination will be those of CH3-CH(OO)-OH => CH3CHO + HO2. + +Converted to training reaction from rate rule: R2OO_O +""", +) + +entry( + index = 15, + label = "C3H5O2 <=> C3H4 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.63e+09, 's^-1'), + n = 1.11, + Ea = (178.657, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""BMK/cbsb7, HO""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OO_0H_2H +""", +) + From 2094bb87df4ed68c878fba8b7ad3eb35134d17d7 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:38:20 -0400 Subject: [PATCH 20/68] Intra_Disporportionation rules to training reactions --- input/kinetics/families/Intra_Disproportionation/groups.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/families/Intra_Disproportionation/groups.py b/input/kinetics/families/Intra_Disproportionation/groups.py index ef96c7407c..8d9440b650 100644 --- a/input/kinetics/families/Intra_Disproportionation/groups.py +++ b/input/kinetics/families/Intra_Disproportionation/groups.py @@ -10,8 +10,8 @@ template(reactants=["Rn"], products=["Y"], ownReverse=False) reverse = "BiradFromMultipleBond" - reversible = True + recipe(actions=[ ['FORM_BOND', '*1', 1, '*4'], ['BREAK_BOND', '*2', 1, '*4'], From 1c1264c9b7329981f61dfee9a3ebdb97a26edfdc Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:38:37 -0400 Subject: [PATCH 21/68] intra_H_migration rules to training reactions --- .../families/intra_H_migration/groups.py | 2137 ++--- .../families/intra_H_migration/rules.py | 5177 +---------- .../intra_H_migration/training/dictionary.txt | 8151 ++++++++++++++--- .../intra_H_migration/training/reactions.py | 5322 ++++++++++- 4 files changed, 13551 insertions(+), 7236 deletions(-) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index c084007fe4..14bb2eda95 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -10,6 +10,7 @@ template(reactants=["RnH"], products=["RnH"], ownReverse=True) reversible = True + recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*3'], @@ -59,9 +60,9 @@ label = "R2H", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *2 R!H u0 {1,[S,D,T,B]} {3,S} -3 *3 H u0 {2,S} +1 *2 R!H u0 {2,[S,D,T,B]} {3,S} +2 *1 R!H u1 {1,[S,D,T,B]} +3 *3 H u0 {1,S} """, kinetics = None, ) @@ -71,9 +72,9 @@ label = "R2H_S", group = """ -1 *1 R!H u1 {2,S} -2 *2 R!H u0 {1,S} {3,S} -3 *3 H u0 {2,S} +1 *2 R!H u0 {2,S} {3,S} +2 *1 R!H u1 {1,S} +3 *3 H u0 {1,S} """, kinetics = None, ) @@ -83,10 +84,10 @@ label = "R2H_S_cy3", group = """ -1 *1 R!H u1 {2,S} {4,[S,D,B]} -2 *2 R!H u0 {1,S} {3,S} {4,[S,D,B]} -3 *3 H u0 {2,S} -4 R!H u0 {1,[S,D,B]} {2,[S,D,B]} +1 *2 R!H u0 {2,S} {3,[S,D,B]} {4,S} +2 *1 R!H u1 {1,S} {3,[S,D,B]} +3 R!H u0 {1,[S,D,B]} {2,[S,D,B]} +4 *3 H u0 {1,S} """, kinetics = None, ) @@ -96,11 +97,11 @@ label = "R2H_S_cy4", group = """ -1 *1 R!H u1 {2,S} {5,[S,D,B]} -2 *2 R!H u0 {1,S} {3,S} {4,[S,D,B]} -3 *3 H u0 {2,S} -4 R!H u0 {2,[S,D,B]} {5,[S,D,B]} -5 R!H u0 {1,[S,D,B]} {4,[S,D,B]} +1 *2 R!H u0 {2,S} {3,[S,D,B]} {5,S} +2 *1 R!H u1 {1,S} {4,[S,D,B]} +3 R!H u0 {1,[S,D,B]} {4,[S,D,B]} +4 R!H u0 {2,[S,D,B]} {3,[S,D,B]} +5 *3 H u0 {1,S} """, kinetics = None, ) @@ -110,12 +111,12 @@ label = "R2H_S_cy5", group = """ -1 *1 R!H u1 {2,S} {6,[S,D,B]} -2 *2 R!H u0 {1,S} {3,S} {4,[S,D,B]} -3 *3 H u0 {2,S} -4 R!H u0 {2,[S,D,B]} {5,[S,D,B]} -5 R!H u0 {4,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} +1 *2 R!H u0 {2,S} {3,[S,D,B]} {6,S} +2 *1 R!H u1 {1,S} {5,[S,D,B]} +3 R!H u0 {1,[S,D,B]} {4,[S,D,B]} +4 R!H u0 {3,[S,D,B]} {5,[S,D,B]} +5 R!H u0 {2,[S,D,B]} {4,[S,D,B]} +6 *3 H u0 {1,S} """, kinetics = None, ) @@ -145,9 +146,9 @@ label = "R2H_D", group = """ -1 *1 R!H u1 {2,D} -2 *2 R!H u0 {1,D} {3,S} -3 *3 H u0 {2,S} +1 *2 R!H u0 {2,D} {3,S} +2 *1 R!H u1 {1,D} +3 *3 H u0 {1,S} """, kinetics = None, ) @@ -169,10 +170,10 @@ label = "R3Hall", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *2 R!H u0 {2,[S,D,T,B]} {4,S} -4 *3 H u0 {3,S} +1 *4 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *2 R!H u0 {1,[S,D,T,B]} {4,S} +3 *1 R!H u1 {1,[S,D,T,B]} +4 *3 H u0 {2,S} """, kinetics = None, ) @@ -195,10 +196,10 @@ label = "R3H", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *2 R!H u0 {2,[S,D,T,B]} {4,S} -4 *3 H u0 {3,S} +1 *4 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *2 R!H u0 {1,[S,D,T,B]} {4,S} +3 *1 R!H u1 {1,[S,D,T,B]} +4 *3 H u0 {2,S} """, kinetics = None, ) @@ -208,10 +209,10 @@ label = "R3H_SR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,[S,D,T,B]} -3 *2 R!H u0 {2,[S,D,T,B]} {4,S} -4 *3 H u0 {3,S} +1 *4 R!H u0 {2,[S,D,T,B]} {3,S} +2 *2 R!H u0 {1,[S,D,T,B]} {4,S} +3 *1 R!H u1 {1,S} +4 *3 H u0 {2,S} """, kinetics = None, ) @@ -221,10 +222,10 @@ label = "R3H_SS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} +1 *4 R!H u0 {2,S} {3,S} +2 *2 R!H u0 {1,S} {4,S} +3 *1 R!H u1 {1,S} +4 *3 H u0 {2,S} """, kinetics = None, ) @@ -234,11 +235,11 @@ label = "R3H_SS_12cy3", group = """ -1 *1 R!H u1 {2,S} {5,[S,D,B]} -2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} -3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} -5 R!H u0 {1,[S,D,B]} {2,[S,D,B]} +1 *4 R!H u0 {2,S} {3,[S,D,B]} {4,S} +2 *1 R!H u1 {1,S} {3,[S,D,B]} +3 R!H u0 {1,[S,D,B]} {2,[S,D,B]} +4 *2 R!H u0 {1,S} {5,S} +5 *3 H u0 {4,S} """, kinetics = None, ) @@ -248,11 +249,11 @@ label = "R3H_SS_23cy3", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} -3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} -4 *3 H u0 {3,S} -5 R!H u0 {2,[S,D,B]} {3,[S,D,B]} +1 *4 R!H u0 {2,S} {3,[S,D,B]} {4,S} +2 *2 R!H u0 {1,S} {3,[S,D,B]} {5,S} +3 R!H u0 {1,[S,D,B]} {2,[S,D,B]} +4 *1 R!H u1 {1,S} +5 *3 H u0 {2,S} """, kinetics = None, ) @@ -276,12 +277,12 @@ label = "R3H_SS_12cy4", group = """ -1 *1 R!H u1 {2,S} {6,[S,D,B]} -2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} -3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} -5 R!H u0 {2,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} +1 *4 R!H u0 {2,S} {3,[S,D,B]} {5,S} +2 *1 R!H u1 {1,S} {4,[S,D,B]} +3 R!H u0 {1,[S,D,B]} {4,[S,D,B]} +4 R!H u0 {2,[S,D,B]} {3,[S,D,B]} +5 *2 R!H u0 {1,S} {6,S} +6 *3 H u0 {5,S} """, kinetics = None, ) @@ -291,12 +292,12 @@ label = "R3H_SS_23cy4", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {6,[S,D,B]} -3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} -4 *3 H u0 {3,S} -5 R!H u0 {3,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {2,[S,D,B]} {5,[S,D,B]} +1 *4 R!H u0 {2,S} {4,[S,D,B]} {5,S} +2 *2 R!H u0 {1,S} {3,[S,D,B]} {6,S} +3 R!H u0 {2,[S,D,B]} {4,[S,D,B]} +4 R!H u0 {1,[S,D,B]} {3,[S,D,B]} +5 *1 R!H u1 {1,S} +6 *3 H u0 {2,S} """, kinetics = None, ) @@ -306,12 +307,12 @@ label = "R3H_SS_13cy5", group = """ -1 *1 R!H u1 {2,S} {6,[S,D,B]} -2 *4 R!H u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} -4 *3 H u0 {3,S} -5 R!H u0 {3,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} +1 *2 R!H u0 {2,S} {3,[S,D,B]} {6,S} +2 *4 R!H u0 {1,S} {4,S} +3 R!H u0 {1,[S,D,B]} {5,[S,D,B]} +4 *1 R!H u1 {2,S} {5,[S,D,B]} +5 R!H u0 {3,[S,D,B]} {4,[S,D,B]} +6 *3 H u0 {1,S} """, kinetics = None, ) @@ -321,13 +322,13 @@ label = "R3H_SS_12cy5", group = """ -1 *1 R!H u1 {2,S} {7,[S,D,B]} -2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} -3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} -5 R!H u0 {2,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {5,[S,D,B]} {7,[S,D,B]} -7 R!H u0 {1,[S,D,B]} {6,[S,D,B]} +1 *4 R!H u0 {2,S} {3,[S,D,B]} {6,S} +2 *1 R!H u1 {1,S} {5,[S,D,B]} +3 R!H u0 {1,[S,D,B]} {4,[S,D,B]} +4 R!H u0 {3,[S,D,B]} {5,[S,D,B]} +5 R!H u0 {2,[S,D,B]} {4,[S,D,B]} +6 *2 R!H u0 {1,S} {7,S} +7 *3 H u0 {6,S} """, kinetics = None, ) @@ -337,13 +338,13 @@ label = "R3H_SS_23cy5", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {7,[S,D,B]} -3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} -4 *3 H u0 {3,S} -5 R!H u0 {3,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {5,[S,D,B]} {7,[S,D,B]} -7 R!H u0 {2,[S,D,B]} {6,[S,D,B]} +1 *4 R!H u0 {2,S} {4,[S,D,B]} {6,S} +2 *2 R!H u0 {1,S} {3,[S,D,B]} {7,S} +3 R!H u0 {2,[S,D,B]} {5,[S,D,B]} +4 R!H u0 {1,[S,D,B]} {5,[S,D,B]} +5 R!H u0 {3,[S,D,B]} {4,[S,D,B]} +6 *1 R!H u1 {1,S} +7 *3 H u0 {2,S} """, kinetics = None, ) @@ -353,10 +354,10 @@ label = "R3H_SS_2Cd", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} +1 *4 Cd u0 {2,S} {3,S} +2 *2 R!H u0 {1,S} {4,S} +3 *1 R!H u1 {1,S} +4 *3 H u0 {2,S} """, kinetics = None, ) @@ -366,10 +367,10 @@ label = "R3H_SS_O", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} +1 *4 O2s u0 {2,S} {3,S} +2 *2 R!H u0 {1,S} {4,S} +3 *1 R!H u1 {1,S} +4 *3 H u0 {2,S} """, kinetics = None, ) @@ -379,10 +380,10 @@ label = "R3H_SS_Cs", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} +1 *4 Cs u0 {2,S} {3,S} +2 *2 R!H u0 {1,S} {4,S} +3 *1 R!H u1 {1,S} +4 *3 H u0 {2,S} """, kinetics = None, ) @@ -392,10 +393,10 @@ label = "R3H_SS_S", group = """ -1 *1 R!H u1 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} +1 *4 S2s u0 {2,S} {3,S} +2 *2 R!H u0 {1,S} {4,S} +3 *1 R!H u1 {1,S} +4 *3 H u0 {2,S} """, kinetics = None, ) @@ -405,10 +406,10 @@ label = "R3H_SD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *2 R!H u0 {2,D} {4,S} -4 *3 H u0 {3,S} +1 *4 Cd u0 {2,D} {3,S} +2 *2 R!H u0 {1,D} {4,S} +3 *1 R!H u1 {1,S} +4 *3 H u0 {2,S} """, kinetics = None, ) @@ -444,10 +445,10 @@ label = "R3H_MS", group = """ -1 *1 R!H u1 {2,[D,T,B]} -2 *4 R!H u0 {1,[D,T,B]} {3,S} -3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} +1 *4 R!H u0 {2,S} {3,[D,T,B]} +2 *2 R!H u0 {1,S} {4,S} +3 *1 R!H u1 {1,[D,T,B]} +4 *3 H u0 {2,S} """, kinetics = None, ) @@ -457,10 +458,10 @@ label = "R3H_DS", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} +1 *4 Cd u0 {2,S} {3,D} +2 *2 R!H u0 {1,S} {4,S} +3 *1 R!H u1 {1,D} +4 *3 H u0 {2,S} """, kinetics = None, ) @@ -529,11 +530,11 @@ label = "R4Hall", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *2 R!H u0 {3,[S,D,T,B]} {5,S} -5 *3 H u0 {4,S} +1 *5 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *2 R!H u0 {1,[S,D,T,B]} {5,S} +4 *1 R!H u1 {2,[S,D,T,B]} +5 *3 H u0 {3,S} """, kinetics = None, ) @@ -571,11 +572,11 @@ label = "R4H", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *2 R!H u0 {3,[S,D,T,B]} {5,S} -5 *3 H u0 {4,S} +1 *5 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *2 R!H u0 {1,[S,D,T,B]} {5,S} +4 *1 R!H u1 {2,[S,D,T,B]} +5 *3 H u0 {3,S} """, kinetics = None, ) @@ -585,11 +586,11 @@ label = "R4H_RSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *5 R!H u0 {2,S} {4,[S,D,T,B]} -4 *2 R!H u0 {3,[S,D,T,B]} {5,S} -5 *3 H u0 {4,S} +1 *5 R!H u0 {2,S} {3,[S,D,T,B]} +2 *4 R!H u0 {1,S} {4,[S,D,T,B]} +3 *2 R!H u0 {1,[S,D,T,B]} {5,S} +4 *1 R!H u1 {2,[S,D,T,B]} +5 *3 H u0 {3,S} """, kinetics = None, ) @@ -599,11 +600,11 @@ label = "R4H_RSS", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +1 *5 R!H u0 {2,S} {3,S} +2 *4 R!H u0 {1,S} {4,[S,D,T,B]} +3 *2 R!H u0 {1,S} {5,S} +4 *1 R!H u1 {2,[S,D,T,B]} +5 *3 H u0 {3,S} """, kinetics = None, ) @@ -613,11 +614,11 @@ label = "R4H_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +1 *5 R!H u0 {2,S} {3,S} +2 *4 R!H u0 {1,S} {4,S} +3 *2 R!H u0 {1,S} {5,S} +4 *1 R!H u1 {2,S} +5 *3 H u0 {3,S} """, kinetics = None, ) @@ -627,12 +628,12 @@ label = "R4H_SS(Cd)S", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} {6,D} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} -6 Cd u0 {3,D} +1 *5 R!H u0 {2,S} {3,S} {4,D} +2 *4 R!H u0 {1,S} {5,S} +3 *2 R!H u0 {1,S} {6,S} +4 Cd u0 {1,D} +5 *1 R!H u1 {2,S} +6 *3 H u0 {3,S} """, kinetics = None, ) @@ -642,12 +643,12 @@ label = "R4H_S(Cd)SS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {6,D} -3 *5 R!H u0 {2,S} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} -6 Cd u0 {2,D} +1 *4 R!H u0 {2,S} {4,S} {5,D} +2 *5 R!H u0 {1,S} {3,S} +3 *2 R!H u0 {2,S} {6,S} +4 *1 R!H u1 {1,S} +5 Cd u0 {1,D} +6 *3 H u0 {3,S} """, kinetics = None, ) @@ -671,11 +672,11 @@ label = "R4H_SSS_CsS", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} -3 *5 S2s u0 {2,S} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +1 *5 S2s u0 {2,S} {3,S} +2 *4 Cs u0 {1,S} {4,S} +3 *2 R!H u0 {1,S} {5,S} +4 *1 R!H u1 {2,S} +5 *3 H u0 {3,S} """, kinetics = None, ) @@ -685,11 +686,11 @@ label = "R4H_SSS_OCs", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *5 Cs u0 {2,S} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +1 *5 Cs u0 {2,S} {3,S} +2 *4 O2s u0 {1,S} {4,S} +3 *2 R!H u0 {1,S} {5,S} +4 *1 R!H u1 {2,S} +5 *3 H u0 {3,S} """, kinetics = None, ) @@ -699,12 +700,12 @@ label = "R4H_SSS_O(Cs)Cs", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *5 Cs u0 {2,S} {4,S} {6,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} -6 Cs u0 {3,S} +1 *5 Cs u0 {2,S} {3,S} {4,S} +2 *4 O2s u0 {1,S} {5,S} +3 *2 R!H u0 {1,S} {6,S} +4 Cs u0 {1,S} +5 *1 R!H u1 {2,S} +6 *3 H u0 {3,S} """, kinetics = None, ) @@ -714,13 +715,13 @@ label = "R4H_SSS_O(Cs)CsCs", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *5 Cs u0 {2,S} {4,S} {6,S} {7,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +1 *5 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 O2s u0 {1,S} {6,S} +3 *2 R!H u0 {1,S} {7,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 *1 R!H u1 {2,S} +7 *3 H u0 {3,S} """, kinetics = None, ) @@ -1017,11 +1018,11 @@ label = "R4H_SMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +1 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {3,S} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {4,S} +3 *2 R!H u0 {1,S} {5,S} +4 *1 R!H u1 {2,S} +5 *3 H u0 {3,S} """, kinetics = None, ) @@ -1031,11 +1032,11 @@ label = "R4H_SDS", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +1 *5 Cd u0 {2,D} {3,S} +2 *4 Cd u0 {1,D} {4,S} +3 *2 R!H u0 {1,S} {5,S} +4 *1 R!H u1 {2,S} +5 *3 H u0 {3,S} """, kinetics = None, ) @@ -1153,12 +1154,12 @@ label = "R5Hall", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +1 *6 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *5 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *4 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *2 R!H u0 {2,[S,D,T,B]} {6,S} +5 *1 R!H u1 {3,[S,D,T,B]} +6 *3 H u0 {4,S} """, kinetics = None, ) @@ -1213,12 +1214,12 @@ label = "R5H", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +1 *6 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *5 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *4 R!H u0 {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *2 R!H u0 {2,[S,D,T,B]} {6,S} +5 *1 R!H u1 {3,[S,D,T,B]} +6 *3 H u0 {4,S} """, kinetics = None, ) @@ -1228,12 +1229,12 @@ label = "R5H_RSSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +1 *6 R!H u0 {2,S} {3,S} +2 *5 R!H u0 {1,S} {4,[S,D,T,B]} +3 *4 R!H u0 {1,S} {5,[S,D,T,B]} +4 *2 R!H u0 {2,[S,D,T,B]} {6,S} +5 *1 R!H u1 {3,[S,D,T,B]} +6 *3 H u0 {4,S} """, kinetics = None, ) @@ -1243,12 +1244,12 @@ label = "R5H_SSSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +1 *6 R!H u0 {2,S} {3,S} +2 *5 R!H u0 {1,S} {4,[S,D,T,B]} +3 *4 R!H u0 {1,S} {5,S} +4 *2 R!H u0 {2,[S,D,T,B]} {6,S} +5 *1 R!H u1 {3,S} +6 *3 H u0 {4,S} """, kinetics = None, ) @@ -1258,12 +1259,12 @@ label = "R5H_SSSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *6 R!H u0 {2,S} {3,S} +2 *5 R!H u0 {1,S} {4,S} +3 *4 R!H u0 {1,S} {5,S} +4 *2 R!H u0 {2,S} {6,S} +5 *1 R!H u1 {3,S} +6 *3 H u0 {4,S} """, kinetics = None, ) @@ -1273,12 +1274,12 @@ label = "R5H_CCC", group = """ -1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} -3 *6 C u0 {2,S} {4,S} -4 *5 C u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *6 C u0 {2,S} {3,S} +2 *5 C u0 {1,S} {4,S} +3 *4 C u0 {1,S} {5,S} +4 *2 R!H u0 {2,S} {6,S} +5 *1 R!H u1 {3,S} +6 *3 H u0 {4,S} """, kinetics = None, ) @@ -1288,13 +1289,13 @@ label = "R5H_CCC(Cd)", group = """ -1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} -3 *6 C u0 {2,S} {4,S} -4 *5 C u0 {3,S} {5,S} {7,D} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cd u0 {4,D} +1 *5 C u0 {2,S} {3,S} {5,D} +2 *6 C u0 {1,S} {4,S} +3 *2 R!H u0 {1,S} {6,S} +4 *4 C u0 {2,S} {7,S} +5 Cd u0 {1,D} +6 *3 H u0 {3,S} +7 *1 R!H u1 {4,S} """, kinetics = None, ) @@ -1304,13 +1305,13 @@ label = "R5H_C(Cd)CC", group = """ -1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} {7,D} -3 *6 C u0 {2,S} {4,S} -4 *5 C u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cd u0 {2,D} +1 *4 C u0 {2,S} {5,S} {6,D} +2 *6 C u0 {1,S} {3,S} +3 *5 C u0 {2,S} {4,S} +4 *2 R!H u0 {3,S} {7,S} +5 *1 R!H u1 {1,S} +6 Cd u0 {1,D} +7 *3 H u0 {4,S} """, kinetics = None, ) @@ -1320,13 +1321,13 @@ label = "R5H_CCC_O", group = """ -1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} +1 *2 R!H u0 {2,S} {5,S} {6,D} +2 *5 C u0 {1,S} {3,S} 3 *6 C u0 {2,S} {4,S} -4 *5 C u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} {7,D} -6 *3 H u0 {5,S} -7 O2d u0 {5,D} +4 *4 C u0 {3,S} {7,S} +5 *3 H u0 {1,S} +6 O2d u0 {1,D} +7 *1 R!H u1 {4,S} """, kinetics = None, ) @@ -1384,12 +1385,12 @@ label = "R5H_SSSS_CsCsS", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *5 S2s u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *6 Cs u0 {2,S} {3,S} +2 *5 S2s u0 {1,S} {4,S} +3 *4 Cs u0 {1,S} {5,S} +4 *2 R!H u0 {2,S} {6,S} +5 *1 R!H u1 {3,S} +6 *3 H u0 {4,S} """, kinetics = None, ) @@ -1399,12 +1400,12 @@ label = "R5H_SSSS_OCC", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *5 Cs u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *6 Cs u0 {2,S} {3,S} +2 *5 Cs u0 {1,S} {4,S} +3 *4 O2s u0 {1,S} {5,S} +4 *2 R!H u0 {2,S} {6,S} +5 *1 R!H u1 {3,S} +6 *3 H u0 {4,S} """, kinetics = None, ) @@ -1414,13 +1415,13 @@ label = "R5H_SSSS_OCC_C", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} {7,S} -4 *5 Cs u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cs u0 {3,S} +1 *6 Cs u0 {2,S} {3,S} {5,S} +2 *5 Cs u0 {1,S} {4,S} +3 *4 O2s u0 {1,S} {6,S} +4 *2 R!H u0 {2,S} {7,S} +5 Cs u0 {1,S} +6 *1 R!H u1 {3,S} +7 *3 H u0 {4,S} """, kinetics = None, ) @@ -1430,14 +1431,14 @@ label = "R5H_SSSS_OCC_CC", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} {7,S} {8,S} -4 *5 Cs u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +1 *6 Cs u0 {2,S} {3,S} {5,S} {6,S} +2 *5 Cs u0 {1,S} {4,S} +3 *4 O2s u0 {1,S} {7,S} +4 *2 R!H u0 {2,S} {8,S} +5 Cs u0 {1,S} +6 Cs u0 {1,S} +7 *1 R!H u1 {3,S} +8 *3 H u0 {4,S} """, kinetics = None, ) @@ -1447,13 +1448,13 @@ label = "R5H_SSSS_OCs(Cs/Cs)", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *5 Cs u0 {3,S} {5,S} {7,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cs u0 {4,S} +1 *5 Cs u0 {2,S} {3,S} {5,S} +2 *6 Cs u0 {1,S} {4,S} +3 *2 R!H u0 {1,S} {6,S} +4 *4 O2s u0 {2,S} {7,S} +5 Cs u0 {1,S} +6 *3 H u0 {3,S} +7 *1 R!H u1 {4,S} """, kinetics = None, ) @@ -1463,14 +1464,14 @@ label = "R5H_SSSS_OCs(Cs/Cs/Cs)", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *5 Cs u0 {3,S} {5,S} {7,S} {8,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cs u0 {4,S} -8 Cs u0 {4,S} +1 *5 Cs u0 {2,S} {3,S} {5,S} {6,S} +2 *6 Cs u0 {1,S} {4,S} +3 *2 R!H u0 {1,S} {7,S} +4 *4 O2s u0 {2,S} {8,S} +5 Cs u0 {1,S} +6 Cs u0 {1,S} +7 *3 H u0 {3,S} +8 *1 R!H u1 {4,S} """, kinetics = None, ) @@ -1480,12 +1481,12 @@ label = "R5H_SSSD", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} -6 *3 H u0 {5,S} +1 *6 R!H u0 {2,S} {3,S} +2 *5 Cd u0 {1,S} {4,D} +3 *4 R!H u0 {1,S} {5,S} +4 *2 R!H u0 {2,D} {6,S} +5 *1 R!H u1 {3,S} +6 *3 H u0 {4,S} """, kinetics = None, ) @@ -1750,12 +1751,12 @@ label = "R5H_RSMS", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[D,T,B]} -4 *5 R!H u0 {3,[D,T,B]} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *6 R!H u0 {2,[D,T,B]} {3,S} +2 *5 R!H u0 {1,[D,T,B]} {4,S} +3 *4 R!H u0 {1,S} {5,[S,D,T,B]} +4 *2 R!H u0 {2,S} {6,S} +5 *1 R!H u1 {3,[S,D,T,B]} +6 *3 H u0 {4,S} """, kinetics = None, ) @@ -1796,12 +1797,12 @@ label = "R5H_DSMS", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,[D,T,B]} -4 *5 R!H u0 {3,[D,T,B]} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *6 R!H u0 {2,[D,T,B]} {3,S} +2 *5 R!H u0 {1,[D,T,B]} {4,S} +3 *4 Cd u0 {1,S} {5,D} +4 *2 R!H u0 {2,S} {6,S} +5 *1 R!H u1 {3,D} +6 *3 H u0 {4,S} """, kinetics = None, ) @@ -1841,12 +1842,12 @@ label = "R5H_SMSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,[D,T,B]} -3 *6 R!H u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,S} -6 *3 H u0 {5,S} +1 *6 R!H u0 {2,S} {3,[D,T,B]} +2 *5 R!H u0 {1,S} {4,[S,D,T,B]} +3 *4 R!H u0 {1,[D,T,B]} {5,S} +4 *2 R!H u0 {2,[S,D,T,B]} {6,S} +5 *1 R!H u1 {3,S} +6 *3 H u0 {4,S} """, kinetics = None, ) @@ -1856,12 +1857,12 @@ label = "R5H_SMSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,[D,T,B]} -3 *6 R!H u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *6 R!H u0 {2,S} {3,[D,T,B]} +2 *5 R!H u0 {1,S} {4,S} +3 *4 R!H u0 {1,[D,T,B]} {5,S} +4 *2 R!H u0 {2,S} {6,S} +5 *1 R!H u1 {3,S} +6 *3 H u0 {4,S} """, kinetics = None, ) @@ -1871,12 +1872,12 @@ label = "R5H_SMSD", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,[D,T,B]} -3 *6 R!H u0 {2,[D,T,B]} {4,S} -4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} -6 *3 H u0 {5,S} +1 *6 R!H u0 {2,S} {3,[D,T,B]} +2 *5 Cd u0 {1,S} {4,D} +3 *4 R!H u0 {1,[D,T,B]} {5,S} +4 *2 R!H u0 {2,D} {6,S} +5 *1 R!H u1 {3,S} +6 *3 H u0 {4,S} """, kinetics = None, ) @@ -2174,13 +2175,13 @@ label = "R6Hall", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *7 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *6 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *5 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *4 R!H ux {2,[S,D,T,B]} {6,[S,D,T,B]} +5 *2 R!H u0 {3,[S,D,T,B]} {7,S} +6 *1 R!H u1 {4,[S,D,T,B]} +7 *3 H u0 {5,S} """, kinetics = None, ) @@ -2254,13 +2255,13 @@ label = "R6H", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *7 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *6 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *5 R!H u0 {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *4 R!H u0 {2,[S,D,T,B]} {6,[S,D,T,B]} +5 *2 R!H u0 {3,[S,D,T,B]} {7,S} +6 *1 R!H u1 {4,[S,D,T,B]} +7 *3 H u0 {5,S} """, kinetics = None, ) @@ -2270,13 +2271,13 @@ label = "R6H_RSSSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *7 R!H u0 {2,S} {3,S} +2 *6 R!H u0 {1,S} {4,S} +3 *5 R!H u0 {1,S} {5,[S,D,T,B]} +4 *4 R!H u0 {2,S} {6,[S,D,T,B]} +5 *2 R!H u0 {3,[S,D,T,B]} {7,S} +6 *1 R!H u1 {4,[S,D,T,B]} +7 *3 H u0 {5,S} """, kinetics = None, ) @@ -2286,13 +2287,13 @@ label = "R6H_SSSSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,S} -7 *3 H u0 {6,S} +1 *7 R!H u0 {2,S} {3,S} +2 *6 R!H u0 {1,S} {4,S} +3 *5 R!H u0 {1,S} {5,[S,D,T,B]} +4 *4 R!H u0 {2,S} {6,S} +5 *2 R!H u0 {3,[S,D,T,B]} {7,S} +6 *1 R!H u1 {4,S} +7 *3 H u0 {5,S} """, kinetics = None, ) @@ -2302,13 +2303,13 @@ label = "R6H_SSSSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +1 *7 R!H u0 {2,S} {3,S} +2 *6 R!H u0 {1,S} {4,S} +3 *5 R!H u0 {1,S} {5,S} +4 *4 R!H u0 {2,S} {6,S} +5 *2 R!H u0 {3,S} {7,S} +6 *1 R!H u1 {4,S} +7 *3 H u0 {5,S} """, kinetics = None, ) @@ -2318,14 +2319,14 @@ label = "R6H_SSSS(Cd)S", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} {8,D} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} -8 Cd u0 {5,D} +1 *5 R!H u0 {2,S} {4,S} {6,D} +2 *7 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {5,S} +4 *2 R!H u0 {1,S} {7,S} +5 *4 R!H u0 {3,S} {8,S} +6 Cd u0 {1,D} +7 *3 H u0 {4,S} +8 *1 R!H u1 {5,S} """, kinetics = None, ) @@ -2335,14 +2336,14 @@ label = "R6H_S(Cd)SSSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {8,D} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} -8 Cd u0 {2,D} +1 *4 R!H u0 {2,S} {6,S} {7,D} +2 *6 R!H u0 {1,S} {3,S} +3 *7 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 R!H u0 {4,S} {8,S} +6 *1 R!H u1 {1,S} +7 Cd u0 {1,D} +8 *3 H u0 {5,S} """, kinetics = None, ) @@ -2352,13 +2353,13 @@ label = "R6H_SSSSS_OO", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *7 Cs u0 {3,S} {5,S} -5 *5 Cs u0 {4,S} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +1 *7 Cs u0 {2,S} {3,S} +2 *6 Cs u0 {1,S} {4,S} +3 *5 Cs u0 {1,S} {5,S} +4 *4 O2s u0 {2,S} {6,S} +5 *2 R!H u0 {3,S} {7,S} +6 *1 R!H u1 {4,S} +7 *3 H u0 {5,S} """, kinetics = None, ) @@ -2368,14 +2369,14 @@ label = "R6H_SSSSS_OO(Cs/Cs)Cs", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} {8,S} -4 *7 Cs u0 {3,S} {5,S} -5 *5 Cs u0 {4,S} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} -8 Cs u0 {3,S} +1 *6 Cs u0 {2,S} {4,S} {6,S} +2 *7 Cs u0 {1,S} {3,S} +3 *5 Cs u0 {2,S} {5,S} +4 *4 O2s u0 {1,S} {7,S} +5 *2 R!H u0 {3,S} {8,S} +6 Cs u0 {1,S} +7 *1 R!H u1 {4,S} +8 *3 H u0 {5,S} """, kinetics = None, ) @@ -2385,15 +2386,15 @@ label = "R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs)", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} {8,S} -4 *7 Cs u0 {3,S} {5,S} -5 *5 Cs u0 {4,S} {6,S} -6 *2 R!H u0 {5,S} {7,S} {9,S} -7 *3 H u0 {6,S} -8 Cs u0 {3,S} -9 Cs u0 {6,S} +1 *6 Cs u0 {3,S} {5,S} {6,S} +2 *2 R!H u0 {4,S} {7,S} {8,S} +3 *7 Cs u0 {1,S} {4,S} +4 *5 Cs u0 {2,S} {3,S} +5 *4 O2s u0 {1,S} {9,S} +6 Cs u0 {1,S} +7 *3 H u0 {2,S} +8 Cs u0 {2,S} +9 *1 R!H u1 {5,S} """, kinetics = None, ) @@ -2403,14 +2404,14 @@ label = "R6H_SSSSS_OOCCC(Cs/Cs)", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *7 Cs u0 {3,S} {5,S} -5 *5 Cs u0 {4,S} {6,S} -6 *2 R!H u0 {5,S} {7,S} {8,S} -7 *3 H u0 {6,S} -8 Cs u0 {6,S} +1 *2 R!H u0 {2,S} {6,S} {7,S} +2 *5 Cs u0 {1,S} {3,S} +3 *7 Cs u0 {2,S} {4,S} +4 *6 Cs u0 {3,S} {5,S} +5 *4 O2s u0 {4,S} {8,S} +6 *3 H u0 {1,S} +7 Cs u0 {1,S} +8 *1 R!H u1 {5,S} """, kinetics = None, ) @@ -2420,17 +2421,17 @@ label = "R6H_SSSSS_bicyclopentane", group = """ -1 *1 R!H u1 {2,S} {8,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} {9,S} -4 *7 R!H u0 {3,S} {5,S} {11,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 R!H u0 {5,S} {7,S} {10,S} -7 *3 H u0 {6,S} -8 C u0 {1,S} {9,S} -9 C u0 {3,S} {8,S} -10 C u0 {6,S} {11,D} -11 C u0 {4,S} {10,D} +1 *7 R!H u0 {2,S} {4,S} {5,S} +2 *6 R!H u0 {1,S} {6,S} {7,S} +3 *2 R!H u0 {4,S} {8,S} {11,S} +4 *5 R!H u0 {1,S} {3,S} +5 C u0 {1,S} {8,D} +6 *4 R!H u0 {2,S} {9,S} +7 C u0 {2,S} {10,S} +8 C u0 {3,S} {5,D} +9 *1 R!H u1 {6,S} {10,S} +10 C u0 {7,S} {9,S} +11 *3 H u0 {3,S} """, kinetics = None, ) @@ -2985,14 +2986,14 @@ label = "R7Hall", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *2 R!H u0 {6,[S,D,T,B]} {8,S} -8 *3 H u0 {7,S} +1 *7 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *8 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *6 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *5 R!H ux {2,[S,D,T,B]} {6,[S,D,T,B]} +5 *4 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} +6 *2 R!H u0 {4,[S,D,T,B]} {8,S} +7 *1 R!H u1 {5,[S,D,T,B]} +8 *3 H u0 {6,S} """, kinetics = None, ) @@ -3087,14 +3088,14 @@ label = "R7H", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *2 R!H u0 {6,[S,D,T,B]} {8,S} -8 *3 H u0 {7,S} +1 *7 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *8 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *6 R!H u0 {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *5 R!H u0 {2,[S,D,T,B]} {6,[S,D,T,B]} +5 *4 R!H u0 {3,[S,D,T,B]} {7,[S,D,T,B]} +6 *2 R!H u0 {4,[S,D,T,B]} {8,S} +7 *1 R!H u1 {5,[S,D,T,B]} +8 *3 H u0 {6,S} """, kinetics = None, ) @@ -3104,14 +3105,14 @@ label = "R7H_OOCs4", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *2 R!H u0 {6,[S,D,T,B]} {8,S} -8 *3 H u0 {7,S} +1 *7 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *8 R!H u0 {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *6 R!H u0 {1,[S,D,T,B]} {5,S} +4 *5 R!H u0 {2,[S,D,T,B]} {6,[S,D,T,B]} +5 *4 O2s u0 {3,S} {7,S} +6 *2 R!H u0 {4,[S,D,T,B]} {8,S} +7 *1 R!H u1 {5,S} +8 *3 H u0 {6,S} """, kinetics = None, ) @@ -3121,15 +3122,15 @@ label = "R7H_OOCCCC(Cs/Cs)", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +1 *2 R!H u0 {2,[S,D,T,B]} {7,S} {8,S} +2 *5 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *8 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} 4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *2 R!H u0 {6,[S,D,T,B]} {8,S} {9,S} -8 *3 H u0 {7,S} -9 Cs u0 {7,S} +5 *6 R!H u0 {4,[S,D,T,B]} {6,S} +6 *4 O2s u0 {5,S} {9,S} +7 *3 H u0 {1,S} +8 Cs u0 {1,S} +9 *1 R!H u1 {6,S} """, kinetics = None, ) @@ -3156,15 +3157,15 @@ label = "R8Hall", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *5 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 *2 R!H u0 {7,[S,D,T,B]} {9,S} -9 *3 H u0 {8,S} +1 *7 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +2 *8 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *9 R!H ux {2,[S,D,T,B]} {5,[S,D,T,B]} +4 *6 R!H ux {1,[S,D,T,B]} {6,[S,D,T,B]} +5 *5 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} +6 *4 R!H ux {4,[S,D,T,B]} {8,[S,D,T,B]} +7 *2 R!H u0 {5,[S,D,T,B]} {9,S} +8 *1 R!H u1 {6,[S,D,T,B]} +9 *3 H u0 {7,S} """, kinetics = None, ) @@ -3262,9 +3263,9 @@ label = "Cd_rad_out_Cd_Cb", group = """ -1 *1 Cd u1 {2,D} -2 Cd u0 {1,D} {3,S} -3 Cb u0 {2,S} +1 Cd u0 {2,D} {3,S} +2 *1 Cd u1 {1,D} +3 Cb u0 {1,S} """, kinetics = None, ) @@ -3468,13 +3469,13 @@ label = "C_rad_out_H/Cyclopentadiene", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {7,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {4,D} {6,S} -6 Cd u0 {5,S} {7,D} -7 Cd u0 {3,S} {6,D} +1 Cs u0 {2,S} {3,S} {6,S} +2 Cd u0 {1,S} {4,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,D} {5,S} +5 Cd u0 {3,D} {4,S} +6 *1 C u1 {1,S} {7,S} +7 H u0 {6,S} """, kinetics = None, ) @@ -3520,13 +3521,13 @@ label = "C_rad_out_H/(Cd-Cd-Cd-Cd-Cd)", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cd u0 {4,S} {6,D} -6 Cd u0 {5,D} {7,S} -7 Cd u0 {6,S} +1 Cd u0 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} +3 Cd u0 {1,S} {5,D} +4 *1 C u1 {2,S} {6,S} +5 Cd u0 {3,D} {7,S} +6 H u0 {4,S} +7 Cd u0 {5,S} """, kinetics = None, ) @@ -3536,11 +3537,11 @@ label = "C_rad_out_H/(Cd-Cd-Cd)", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cd u0 {4,S} +1 Cd u0 {2,S} {3,D} +2 *1 C u1 {1,S} {4,S} +3 Cd u0 {1,D} {5,S} +4 H u0 {2,S} +5 Cd u0 {3,S} """, kinetics = None, ) @@ -3868,12 +3869,12 @@ label = "Cd_H_out_double(Cd-Cd-Cd-Cd)", group = """ -1 *2 Cd u0 {2,S} {3,D} -2 *3 H u0 {1,S} -3 Cd u0 {1,D} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {4,D} {6,S} -6 Cd u0 {5,S} +1 Cd u0 {2,S} {3,D} +2 Cd u0 {1,S} {4,D} +3 *2 Cd u0 {1,D} {5,S} +4 Cd u0 {2,D} {6,S} +5 *3 H u0 {3,S} +6 Cd u0 {4,S} """, kinetics = None, ) @@ -3943,11 +3944,11 @@ label = "Cd_H_out_CdCb", group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cb u0 {4,S} +1 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,S} +3 Cd u0 {1,D} {5,S} +4 *3 H u0 {2,S} +5 Cb u0 {3,S} """, kinetics = None, ) @@ -3971,10 +3972,10 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 R u0 {1,S} -4 O u0 {1,S} {5,S} -5 O u0 {4,S} +2 O u0 {1,S} {5,S} +3 *3 H u0 {1,S} +4 R u0 {1,S} +5 O u0 {2,S} """, kinetics = None, ) @@ -3985,10 +3986,10 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} -4 O u0 {1,S} {5,S} -5 O u0 {4,S} +2 O u0 {1,S} {5,S} +3 *3 H u0 {1,S} +4 Cs u0 {1,S} +5 O u0 {2,S} """, kinetics = None, ) @@ -3999,10 +4000,10 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} {5,S} -5 O u0 {4,S} +2 O u0 {1,S} {5,S} +3 *3 H u0 {1,S} +4 H u0 {1,S} +5 O u0 {2,S} """, kinetics = None, ) @@ -4065,9 +4066,9 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} {4,S} -4 Cs u0 {1,S} {3,S} +2 Cs u0 {1,S} {3,S} +3 Cs u0 {1,S} {2,S} +4 *3 H u0 {1,S} """, kinetics = None, ) @@ -4077,11 +4078,11 @@ label = "Cs_H_out_Cs2_cy4", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} -4 Cs u0 {1,S} {5,S} -5 Cs u0 {3,S} {4,S} +1 *2 Cs u0 {2,S} {3,S} {5,S} +2 Cs u0 {1,S} {4,S} +3 Cs u0 {1,S} {4,S} +4 Cs u0 {2,S} {3,S} +5 *3 H u0 {1,S} """, kinetics = None, ) @@ -4091,12 +4092,12 @@ label = "Cs_H_out_Cs2_cy5", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {6,S} +2 Cs u0 {1,S} {4,S} 3 Cs u0 {1,S} {5,S} -4 Cs u0 {1,S} {6,S} -5 Cs u0 {3,S} {6,S} -6 Cs u0 {4,S} {5,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {3,S} {4,S} +6 *3 H u0 {1,S} """, kinetics = None, ) @@ -4126,12 +4127,12 @@ label = "Cs_H_out_Ct", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} {5,T} -4 [Cs,O] u0 {1,S} -5 C u0 {3,T} {6,S} -6 R u0 {5,S} +1 *2 Cs u0 {2,S} {4,S} {5,S} +2 C u0 {1,S} {3,T} +3 C u0 {2,T} {6,S} +4 *3 H u0 {1,S} +5 [Cs,O] u0 {1,S} +6 R u0 {3,S} """, kinetics = None, ) @@ -4142,11 +4143,11 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} {5,D} {6,S} +2 C u0 {1,S} {5,D} {6,S} +3 *3 H u0 {1,S} 4 [Cs,O] u0 {1,S} -5 O u0 {3,D} -6 R u0 {3,S} +5 O u0 {2,D} +6 R u0 {2,S} """, kinetics = None, ) @@ -4171,14 +4172,14 @@ label = "Cs_H_out_Cd", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} {5,D} {6,S} -4 [Cs,O] u0 {1,S} -5 C u0 {3,D} {7,S} {8,S} -6 R u0 {3,S} -7 R u0 {5,S} -8 R u0 {5,S} +1 C u0 {2,S} {3,D} {4,S} +2 *2 Cs u0 {1,S} {5,S} {6,S} +3 C u0 {1,D} {7,S} {8,S} +4 R u0 {1,S} +5 *3 H u0 {2,S} +6 [Cs,O] u0 {2,S} +7 R u0 {3,S} +8 R u0 {3,S} """, kinetics = None, ) @@ -4212,14 +4213,14 @@ label = "Cs_H_out_CtCt", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {6,S} +2 C u0 {1,S} {4,T} 3 C u0 {1,S} {5,T} -4 C u0 {1,S} {7,T} -5 C u0 {3,T} {6,S} -6 R u0 {5,S} -7 C u0 {4,T} {8,S} -8 R u0 {7,S} +4 C u0 {2,T} {7,S} +5 C u0 {3,T} {8,S} +6 *3 H u0 {1,S} +7 R u0 {4,S} +8 R u0 {5,S} """, kinetics = None, ) @@ -4229,16 +4230,16 @@ label = "Cs_H_out_CdCt", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} {5,D} {9,S} -4 C u0 {1,S} {7,T} -5 C u0 {3,D} {6,S} {10,S} -6 R u0 {5,S} -7 C u0 {4,T} {8,S} -8 C u0 {7,S} +1 C u0 {2,S} {3,D} {6,S} +2 *2 Cs u0 {1,S} {4,S} {7,S} +3 C u0 {1,D} {8,S} {9,S} +4 C u0 {2,S} {5,T} +5 C u0 {4,T} {10,S} +6 R u0 {1,S} +7 *3 H u0 {2,S} +8 R u0 {3,S} 9 R u0 {3,S} -10 R u0 {5,S} +10 C u0 {5,S} """, kinetics = None, ) @@ -4248,18 +4249,18 @@ label = "Cs_H_out_CdCd", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} {5,D} {9,S} -4 C u0 {1,S} {7,D} {10,S} -5 C u0 {3,D} {6,S} {11,S} -6 R u0 {5,S} -7 C u0 {4,D} {8,S} {12,S} -8 C u0 {7,S} -9 R u0 {3,S} -10 R u0 {4,S} -11 R u0 {5,S} -12 R u0 {7,S} +1 *2 Cs u0 {2,S} {3,S} {6,S} +2 C u0 {1,S} {4,D} {7,S} +3 C u0 {1,S} {5,D} {8,S} +4 C u0 {2,D} {9,S} {11,S} +5 C u0 {3,D} {10,S} {12,S} +6 *3 H u0 {1,S} +7 R u0 {2,S} +8 R u0 {3,S} +9 R u0 {4,S} +10 C u0 {5,S} +11 R u0 {4,S} +12 R u0 {5,S} """, kinetics = None, ) @@ -4269,12 +4270,12 @@ label = "CPD", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {6,S} +2 C u0 {1,S} {4,D} 3 C u0 {1,S} {5,D} -4 C u0 {1,S} {6,D} -5 C u0 {3,D} {6,S} -6 C u0 {4,D} {5,S} +4 C u0 {2,D} {5,S} +5 C u0 {3,D} {4,S} +6 *3 H u0 {1,S} """, kinetics = None, ) @@ -4324,10 +4325,10 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} +2 Cs u0 {1,S} {5,S} +3 *3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {3,S} +5 Cs u0 {2,S} """, kinetics = None, ) @@ -4338,11 +4339,11 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} {6,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 *3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) @@ -4352,13 +4353,13 @@ label = "Cs_H_out_H/(NonDeC/Cs/Cs/Cs)", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {1,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} {6,S} {7,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 *3 H u0 {2,S} +7 H u0 {2,S} """, kinetics = None, ) @@ -4368,12 +4369,12 @@ label = "Cs_H_out_H/(NonDeC/O)", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} -4 H u0 {1,S} -5 O u0 {3,S} {6,S} -6 H u0 {5,S} +1 *2 Cs u0 {2,S} {4,S} {5,S} +2 Cs u0 {1,S} {3,S} +3 O u0 {2,S} {6,S} +4 *3 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -4422,12 +4423,12 @@ label = "Cs_H_out_H/Ct", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Ct u0 {1,S} {5,T} -4 H u0 {1,S} -5 C u0 {3,T} {6,S} -6 R u0 {5,S} +1 *2 Cs u0 {2,S} {4,S} {5,S} +2 Ct u0 {1,S} {3,T} +3 C u0 {2,T} {6,S} +4 *3 H u0 {1,S} +5 H u0 {1,S} +6 R u0 {3,S} """, kinetics = None, ) @@ -4438,11 +4439,11 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 CO u0 {1,S} {5,D} {6,S} +2 CO u0 {1,S} {5,D} {6,S} +3 *3 H u0 {1,S} 4 H u0 {1,S} -5 O u0 {3,D} -6 R u0 {3,S} +5 O u0 {2,D} +6 R u0 {2,S} """, kinetics = None, ) @@ -4468,10 +4469,10 @@ group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cd u0 {1,S} {5,D} +2 Cd u0 {1,S} {5,D} +3 *3 H u0 {1,S} 4 H u0 {1,S} -5 C u0 {3,D} +5 C u0 {2,D} """, kinetics = None, ) @@ -4481,12 +4482,12 @@ label = "Cs_H_out_H/(Cd-Cd-Cd)", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 Cd u0 {3,D} {6,S} -6 Cd u0 {5,S} +1 *2 Cs u0 {2,S} {4,S} {5,S} +2 Cd u0 {1,S} {3,D} +3 Cd u0 {2,D} {6,S} +4 *3 H u0 {1,S} +5 H u0 {1,S} +6 Cd u0 {3,S} """, kinetics = None, ) @@ -4513,14 +4514,14 @@ label = "Cs_H_out_H/Cd/C/Cb", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cd u0 {1,S} {5,D} {6,S} -4 H u0 {1,S} -5 C u0 {3,D} {7,S} {8,S} -6 R u0 {3,S} -7 Cb u0 {5,S} -8 R u0 {5,S} +1 Cd u0 {2,S} {3,D} {4,S} +2 *2 Cs u0 {1,S} {5,S} {6,S} +3 C u0 {1,D} {7,S} {8,S} +4 R u0 {1,S} +5 *3 H u0 {2,S} +6 H u0 {2,S} +7 Cb u0 {3,S} +8 R u0 {3,S} """, kinetics = None, ) @@ -4880,14 +4881,14 @@ label = "H_mig_from_m_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res2", group = """ -1 *1 R!H u1 {2,[S,D,T]} -2 C u0 {1,[S,D,T]} {3,D} {4,S} -3 C u0 {2,D} {6,S} -4 C u0 {2,S} {7,D} -5 C u0 {6,D} {7,S} -6 C u0 {3,S} {5,D} -7 *2 C u0 {4,D} {5,S} {8,S} -8 *3 H u0 {7,S} +1 C u0 {3,S} {4,D} {7,[S,D,T]} +2 *2 C u0 {3,D} {5,S} {8,S} +3 C u0 {1,S} {2,D} +4 C u0 {1,D} {6,S} +5 C u0 {2,S} {6,D} +6 C u0 {4,S} {5,D} +7 *1 R!H u1 {1,[S,D,T]} +8 *3 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -4901,14 +4902,14 @@ label = "H_mig_from_m_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res3", group = """ -1 *1 R!H u1 {2,[S,D,T]} -2 C u0 {1,[S,D,T]} {3,S} {4,D} -3 C u0 {2,S} {6,D} -4 C u0 {2,D} {7,S} -5 C u0 {6,S} {7,D} -6 C u0 {3,D} {5,S} -7 *2 C u0 {4,S} {5,D} {8,S} -8 *3 H u0 {7,S} +1 C u0 {3,D} {4,S} {7,[S,D,T]} +2 *2 C u0 {3,S} {5,D} {8,S} +3 C u0 {1,D} {2,S} +4 C u0 {1,S} {6,D} +5 C u0 {2,D} {6,S} +6 C u0 {4,D} {5,S} +7 *1 R!H u1 {1,[S,D,T]} +8 *3 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -4944,15 +4945,15 @@ label = "H_mig_from_m_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res2", group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,D} {5,S} -3 *1 R!H u1 {1,[S,D,T]} -4 C u0 {2,D} {7,S} -5 C u0 {2,S} {8,D} -6 C u0 {7,D} {8,S} -7 *2 C u0 {4,S} {6,D} {9,S} -8 C u0 {5,D} {6,S} -9 *3 H u0 {7,S} +1 C u0 {3,D} {4,S} {7,[S,D,T]} +2 *2 C u0 {3,S} {5,D} {8,S} +3 C u0 {1,D} {2,S} +4 C u0 {1,S} {6,D} +5 C u0 {2,D} {6,S} +6 C u0 {4,D} {5,S} +7 R!H u0 {1,[S,D,T]} {9,[S,D,T]} +8 *3 H u0 {2,S} +9 *1 R!H u1 {7,[S,D,T]} """, shortDesc = u"""""", longDesc = @@ -4966,15 +4967,15 @@ label = "H_mig_from_m_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res3", group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,S} {5,D} -3 *1 R!H u1 {1,[S,D,T]} -4 C u0 {2,S} {7,D} -5 C u0 {2,D} {8,S} -6 C u0 {7,S} {8,D} -7 *2 C u0 {4,D} {6,S} {9,S} -8 C u0 {5,S} {6,D} -9 *3 H u0 {7,S} +1 C u0 {3,S} {4,D} {7,[S,D,T]} +2 *2 C u0 {3,D} {5,S} {8,S} +3 C u0 {1,S} {2,D} +4 C u0 {1,D} {6,S} +5 C u0 {2,S} {6,D} +6 C u0 {4,S} {5,D} +7 R!H u0 {1,[S,D,T]} {9,[S,D,T]} +8 *3 H u0 {2,S} +9 *1 R!H u1 {7,[S,D,T]} """, shortDesc = u"""""", longDesc = @@ -5011,16 +5012,16 @@ label = "H_mig_from_m_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res2", group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,S} {5,D} -3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} -4 C u0 {2,S} {7,D} -5 C u0 {2,D} {8,S} -6 C u0 {7,S} {8,D} -7 *2 C u0 {4,D} {6,S} {9,S} -8 C u0 {5,S} {6,D} -9 *3 H u0 {7,S} -10 *1 R!H u1 {3,[S,D,T]} +1 C u0 {3,S} {4,D} {5,[S,D,T]} +2 *2 C u0 {3,D} {6,S} {9,S} +3 C u0 {1,S} {2,D} +4 C u0 {1,D} {7,S} +5 R!H u0 {1,[S,D,T]} {8,[S,D,T]} +6 C u0 {2,S} {7,D} +7 C u0 {4,S} {6,D} +8 R!H u0 {5,[S,D,T]} {10,[S,D,T]} +9 *3 H u0 {2,S} +10 *1 R!H u1 {8,[S,D,T]} """, shortDesc = u"""""", longDesc = @@ -5034,16 +5035,16 @@ label = "H_mig_from_m_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res3", group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,D} {5,S} -3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} -4 C u0 {2,D} {7,S} -5 C u0 {2,S} {8,D} -6 C u0 {7,D} {8,S} -7 *2 C u0 {4,S} {6,D} {9,S} -8 C u0 {5,D} {6,S} -9 *3 H u0 {7,S} -10 *1 R!H u1 {3,[S,D,T]} +1 C u0 {3,D} {4,S} {5,[S,D,T]} +2 *2 C u0 {3,S} {6,D} {9,S} +3 C u0 {1,D} {2,S} +4 C u0 {1,S} {7,D} +5 R!H u0 {1,[S,D,T]} {8,[S,D,T]} +6 C u0 {2,D} {7,S} +7 C u0 {4,D} {6,S} +8 R!H u0 {5,[S,D,T]} {10,[S,D,T]} +9 *3 H u0 {2,S} +10 *1 R!H u1 {8,[S,D,T]} """, shortDesc = u"""""", longDesc = @@ -5057,14 +5058,14 @@ label = "H_mig_from_p_position_of_cyc6_sidegroup_to_1_position_of_double_bonded_sidechain_dir_1", group = """ -1 *1 R!H u1 {2,D} -2 R!H u0 {1,D} {3,[S,D,T,B]} {4,[S,D,T,B]} -3 R!H u0 {2,[S,D,T,B]} {6,[S,D,T,B]} -4 R!H u0 {2,[S,D,T,B]} {7,[S,D,T,B]} -5 *2 R!H u0 {6,[S,D,T,B]} {7,[S,D,T,B]} {8,S} -6 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -7 R!H u0 {4,[S,D,T,B]} {5,[S,D,T,B]} -8 *3 H u0 {5,S} +1 R!H u0 {3,[S,D,T,B]} {4,[S,D,T,B]} {7,D} +2 *2 R!H u0 {5,[S,D,T,B]} {6,[S,D,T,B]} {8,S} +3 R!H u0 {1,[S,D,T,B]} {5,[S,D,T,B]} +4 R!H u0 {1,[S,D,T,B]} {6,[S,D,T,B]} +5 R!H u0 {2,[S,D,T,B]} {3,[S,D,T,B]} +6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} +7 *1 R!H u1 {1,D} +8 *3 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -5098,14 +5099,14 @@ label = "H_mig_from_p_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res2", group = """ -1 *1 R!H u1 {2,[S,D,T]} -2 C u0 {1,[S,D,T]} {3,D} {4,S} -3 C u0 {2,D} {6,S} -4 C u0 {2,S} {7,D} -5 *2 C u0 {6,D} {7,S} {8,S} -6 C u0 {3,S} {5,D} -7 C u0 {4,D} {5,S} -8 *3 H u0 {5,S} +1 C u0 {3,D} {4,S} {7,[S,D,T]} +2 *2 C u0 {5,D} {6,S} {8,S} +3 C u0 {1,D} {5,S} +4 C u0 {1,S} {6,D} +5 C u0 {2,D} {3,S} +6 C u0 {2,S} {4,D} +7 *1 R!H u1 {1,[S,D,T]} +8 *3 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -5119,14 +5120,14 @@ label = "H_mig_from_p_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res3", group = """ -1 *1 R!H u1 {2,[S,D,T]} -2 C u0 {1,[S,D,T]} {3,S} {4,D} -3 C u0 {2,S} {6,D} -4 C u0 {2,D} {7,S} -5 *2 C u0 {6,S} {7,D} {8,S} -6 C u0 {3,D} {5,S} -7 C u0 {4,S} {5,D} -8 *3 H u0 {5,S} +1 C u0 {3,S} {4,D} {7,[S,D,T]} +2 *2 C u0 {5,S} {6,D} {8,S} +3 C u0 {1,S} {5,D} +4 C u0 {1,D} {6,S} +5 C u0 {2,S} {3,D} +6 C u0 {2,D} {4,S} +7 *1 R!H u1 {1,[S,D,T]} +8 *3 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -5162,15 +5163,15 @@ label = "H_mig_from_p_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res2", group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,D} {5,S} -3 *1 R!H u1 {1,[S,D,T]} -4 C u0 {2,D} {7,S} -5 C u0 {2,S} {8,D} -6 *2 C u0 {7,D} {8,S} {9,S} -7 C u0 {4,S} {6,D} -8 C u0 {5,D} {6,S} -9 *3 H u0 {6,S} +1 C u0 {3,D} {4,S} {7,[S,D,T]} +2 *2 C u0 {5,D} {6,S} {8,S} +3 C u0 {1,D} {5,S} +4 C u0 {1,S} {6,D} +5 C u0 {2,D} {3,S} +6 C u0 {2,S} {4,D} +7 R!H u0 {1,[S,D,T]} {9,[S,D,T]} +8 *3 H u0 {2,S} +9 *1 R!H u1 {7,[S,D,T]} """, shortDesc = u"""""", longDesc = @@ -5184,15 +5185,15 @@ label = "H_mig_from_p_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res3", group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,S} {5,D} -3 *1 R!H u1 {1,[S,D,T]} -4 C u0 {2,S} {7,D} -5 C u0 {2,D} {8,S} -6 *2 C u0 {7,S} {8,D} {9,S} -7 C u0 {4,D} {6,S} -8 C u0 {5,S} {6,D} -9 *3 H u0 {6,S} +1 C u0 {3,S} {4,D} {7,[S,D,T]} +2 *2 C u0 {5,S} {6,D} {8,S} +3 C u0 {1,S} {5,D} +4 C u0 {1,D} {6,S} +5 C u0 {2,S} {3,D} +6 C u0 {2,D} {4,S} +7 R!H u0 {1,[S,D,T]} {9,[S,D,T]} +8 *3 H u0 {2,S} +9 *1 R!H u1 {7,[S,D,T]} """, shortDesc = u"""""", longDesc = @@ -5229,16 +5230,16 @@ label = "H_mig_from_p_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res2", group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,S} {5,D} -3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} -4 C u0 {2,S} {7,D} -5 C u0 {2,D} {8,S} -6 *2 C u0 {7,S} {8,D} {9,S} -7 C u0 {4,D} {6,S} -8 C u0 {5,S} {6,D} -9 *3 H u0 {6,S} -10 *1 R!H u1 {3,[S,D,T]} +1 C u0 {3,S} {4,D} {7,[S,D,T]} +2 *2 C u0 {5,S} {6,D} {9,S} +3 C u0 {1,S} {5,D} +4 C u0 {1,D} {6,S} +5 C u0 {2,S} {3,D} +6 C u0 {2,D} {4,S} +7 R!H u0 {1,[S,D,T]} {8,[S,D,T]} +8 R!H u0 {7,[S,D,T]} {10,[S,D,T]} +9 *3 H u0 {2,S} +10 *1 R!H u1 {8,[S,D,T]} """, shortDesc = u"""""", longDesc = @@ -5252,16 +5253,16 @@ label = "H_mig_from_p_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res3", group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,D} {5,S} -3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} -4 C u0 {2,D} {7,S} -5 C u0 {2,S} {8,D} -6 *2 C u0 {7,D} {8,S} {9,S} -7 C u0 {4,S} {6,D} -8 C u0 {5,D} {6,S} -9 *3 H u0 {6,S} -10 *1 R!H u1 {3,[S,D,T]} +1 C u0 {3,D} {4,S} {7,[S,D,T]} +2 *2 C u0 {5,D} {6,S} {9,S} +3 C u0 {1,D} {5,S} +4 C u0 {1,S} {6,D} +5 C u0 {2,D} {3,S} +6 C u0 {2,S} {4,D} +7 R!H u0 {1,[S,D,T]} {8,[S,D,T]} +8 R!H u0 {7,[S,D,T]} {10,[S,D,T]} +9 *3 H u0 {2,S} +10 *1 R!H u1 {8,[S,D,T]} """, shortDesc = u"""""", longDesc = @@ -5338,13 +5339,13 @@ label = "bridged56_1243", group = """ -1 *1 C u1 {2,S} {6,S} -2 *4 C u0 {1,S} {3,S} {7,S} -3 *2 C u0 {2,S} {4,S} {8,S} -4 *5 C u0 {3,S} {5,S} -5 C u0 {4,S} {6,S} {7,S} -6 C u0 {1,S} {5,S} -7 C u0 {2,S} {5,S} +1 *4 C u0 {3,S} {4,S} {6,S} +2 C u0 {4,S} {5,S} {7,S} +3 *2 C u0 {1,S} {5,S} {8,S} +4 C u0 {1,S} {2,S} +5 *5 C u0 {2,S} {3,S} +6 *1 C u1 {1,S} {7,S} +7 C u0 {2,S} {6,S} 8 *3 H u0 {3,S} """, shortDesc = u"""""", @@ -5358,14 +5359,14 @@ label = "bridged56_1254", group = """ -1 *1 C u1 {2,S} {6,S} -2 *4 C u0 {1,S} {3,S} {7,S} -3 C u0 {2,S} {4,S} -4 *2 C u0 {3,S} {5,S} {8,S} -5 *5 C u0 {4,S} {6,S} {7,S} -6 C u0 {1,S} {5,S} -7 C u0 {2,S} {5,S} -8 *3 H u0 {4,S} +1 *5 C u0 {3,S} {4,S} {6,S} +2 *4 C u0 {4,S} {5,S} {7,S} +3 *2 C u0 {1,S} {5,S} {8,S} +4 C u0 {1,S} {2,S} +5 C u0 {2,S} {3,S} +6 C u0 {1,S} {7,S} +7 *1 C u1 {2,S} {6,S} +8 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5378,14 +5379,14 @@ label = "bridged56_1257", group = """ -1 *1 C u1 {2,S} {6,S} -2 *4 C u0 {1,S} {3,S} {7,S} -3 C u0 {2,S} {4,S} -4 C u0 {3,S} {5,S} -5 *5 C u0 {4,S} {6,S} {7,S} -6 C u0 {1,S} {5,S} -7 *2 C u0 {2,S} {5,S} {8,S} -8 *3 H u0 {7,S} +1 *4 C u0 {3,S} {4,S} {5,S} +2 *5 C u0 {3,S} {6,S} {7,S} +3 *2 C u0 {1,S} {2,S} {8,S} +4 *1 C u1 {1,S} {7,S} +5 C u0 {1,S} {6,S} +6 C u0 {2,S} {5,S} +7 C u0 {2,S} {4,S} +8 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5398,13 +5399,13 @@ label = "bridged56_1623", group = """ -1 *1 C u1 {2,S} {6,S} -2 *5 C u0 {1,S} {3,S} {7,S} -3 *2 C u0 {2,S} {4,S} {8,S} -4 C u0 {3,S} {5,S} -5 C u0 {4,S} {6,S} {7,S} -6 *4 C u0 {1,S} {5,S} -7 C u0 {2,S} {5,S} +1 *5 C u0 {3,S} {4,S} {6,S} +2 C u0 {4,S} {5,S} {7,S} +3 *2 C u0 {1,S} {5,S} {8,S} +4 C u0 {1,S} {2,S} +5 C u0 {2,S} {3,S} +6 *1 C u1 {1,S} {7,S} +7 *4 C u0 {2,S} {6,S} 8 *3 H u0 {3,S} """, shortDesc = u"""""", @@ -5418,14 +5419,14 @@ label = "bridged56_1627", group = """ -1 *1 C u1 {2,S} {6,S} -2 *5 C u0 {1,S} {3,S} {7,S} -3 C u0 {2,S} {4,S} -4 C u0 {3,S} {5,S} -5 C u0 {4,S} {6,S} {7,S} -6 *4 C u0 {1,S} {5,S} -7 *2 C u0 {2,S} {5,S} {8,S} -8 *3 H u0 {7,S} +1 *5 C u0 {3,S} {4,S} {5,S} +2 C u0 {3,S} {6,S} {7,S} +3 *2 C u0 {1,S} {2,S} {8,S} +4 *1 C u1 {1,S} {7,S} +5 C u0 {1,S} {6,S} +6 C u0 {2,S} {5,S} +7 *4 C u0 {2,S} {4,S} +8 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5438,14 +5439,14 @@ label = "bridged56_1634", group = """ -1 *1 C u1 {2,S} {6,S} -2 C u0 {1,S} {3,S} {7,S} -3 *5 C u0 {2,S} {4,S} -4 *2 C u0 {3,S} {5,S} {8,S} -5 C u0 {4,S} {6,S} {7,S} -6 *4 C u0 {1,S} {5,S} -7 C u0 {2,S} {5,S} -8 *3 H u0 {4,S} +1 C u0 {3,S} {4,S} {6,S} +2 C u0 {4,S} {5,S} {7,S} +3 *2 C u0 {1,S} {5,S} {8,S} +4 C u0 {1,S} {2,S} +5 *5 C u0 {2,S} {3,S} +6 *4 C u0 {1,S} {7,S} +7 *1 C u1 {2,S} {6,S} +8 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5458,14 +5459,14 @@ label = "bridged56_7521", group = """ -1 *2 C u0 {2,S} {6,S} {8,S} -2 *5 C u0 {1,S} {3,S} {7,S} -3 C u0 {2,S} {4,S} -4 C u0 {3,S} {5,S} -5 *4 C u0 {4,S} {6,S} {7,S} -6 C u0 {1,S} {5,S} -7 *1 C u1 {2,S} {5,S} -8 *3 H u0 {1,S} +1 *5 C u0 {3,S} {4,S} {6,S} +2 *4 C u0 {4,S} {5,S} {7,S} +3 *2 C u0 {1,S} {5,S} {8,S} +4 *1 C u1 {1,S} {2,S} +5 C u0 {2,S} {3,S} +6 C u0 {1,S} {7,S} +7 C u0 {2,S} {6,S} +8 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5478,13 +5479,13 @@ label = "fulvene_H_mig_ring_edge_to_tail", group = """ -1 *1 C u1 {2,S} -2 C u0 {1,S} {3,D} {4,S} -3 C u0 {2,D} {5,S} -4 C u0 {2,S} {6,D} -5 *2 C u0 {3,S} {6,S} {7,S} -6 C u0 {4,D} {5,S} -7 *3 H u0 {5,S} +1 C u0 {3,D} {4,S} {6,S} +2 *2 C u0 {3,S} {5,S} {7,S} +3 C u0 {1,D} {2,S} +4 C u0 {1,S} {5,D} +5 C u0 {2,S} {4,D} +6 *1 C u1 {1,S} +7 *3 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -5518,15 +5519,15 @@ label = "fused55_212", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {9,S} -7 C u0 {6,S} {8,S} -8 C u0 {2,S} {7,S} -9 *3 H u0 {6,S} +1 *4 C u0 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {1,S} {7,S} {9,S} +4 *1 C u1 {1,S} {8,S} +5 C u0 {2,S} {7,S} +6 C u0 {2,S} {8,S} +7 C u0 {3,S} {5,S} +8 C u0 {4,S} {6,S} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5539,15 +5540,15 @@ label = "fused55_2123", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 *5 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +1 C u0 {2,S} {5,S} {6,S} +2 *4 C u0 {1,S} {4,S} {7,S} +3 *2 C u0 {4,S} {5,S} {9,S} +4 *5 C u0 {2,S} {3,S} +5 C u0 {1,S} {3,S} +6 C u0 {1,S} {8,S} +7 *1 C u1 {2,S} {8,S} +8 C u0 {6,S} {7,S} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5560,15 +5561,15 @@ label = "fused55_2132", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {9,S} -7 *5 C u0 {6,S} {8,S} -8 C u0 {2,S} {7,S} -9 *3 H u0 {6,S} +1 *4 C u0 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {1,S} {7,S} {9,S} +4 *1 C u1 {1,S} {8,S} +5 C u0 {2,S} {7,S} +6 C u0 {2,S} {8,S} +7 *5 C u0 {3,S} {5,S} +8 C u0 {4,S} {6,S} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5581,15 +5582,15 @@ label = "fused55_2134", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *5 C u0 {6,S} {8,S} -8 *2 C u0 {2,S} {7,S} {9,S} -9 *3 H u0 {8,S} +1 C u0 {2,S} {3,S} {4,S} +2 *4 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {1,S} {7,S} {9,S} +4 C u0 {1,S} {8,S} +5 C u0 {2,S} {7,S} +6 *1 C u1 {2,S} {8,S} +7 *5 C u0 {3,S} {5,S} +8 C u0 {4,S} {6,S} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5602,15 +5603,15 @@ label = "fused55_2143", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 *5 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +1 C u0 {2,S} {5,S} {6,S} +2 *4 C u0 {1,S} {4,S} {7,S} +3 *2 C u0 {4,S} {5,S} {9,S} +4 C u0 {2,S} {3,S} +5 *5 C u0 {1,S} {3,S} +6 C u0 {1,S} {8,S} +7 *1 C u1 {2,S} {8,S} +8 C u0 {6,S} {7,S} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5623,15 +5624,15 @@ label = "fused55_2154", group = """ -1 C u0 {2,S} {5,S} -2 *5 C u0 {1,S} {3,S} {8,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 C u0 {6,S} {8,S} -8 *2 C u0 {2,S} {7,S} {9,S} -9 *3 H u0 {8,S} +1 *5 C u0 {2,S} {3,S} {4,S} +2 *4 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {1,S} {7,S} {9,S} +4 C u0 {1,S} {8,S} +5 C u0 {2,S} {7,S} +6 *1 C u1 {2,S} {8,S} +7 C u0 {3,S} {5,S} +8 C u0 {4,S} {6,S} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5665,15 +5666,15 @@ label = "fused55_2332", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {9,S} -7 *5 C u0 {6,S} {8,S} -8 C u0 {2,S} {7,S} -9 *3 H u0 {6,S} +1 C u0 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {1,S} {7,S} {9,S} +4 *1 C u1 {1,S} {8,S} +5 C u0 {2,S} {7,S} +6 C u0 {2,S} {8,S} +7 *5 C u0 {3,S} {5,S} +8 C u0 {4,S} {6,S} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5686,15 +5687,15 @@ label = "fused55_2334", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *5 C u0 {6,S} {8,S} -8 *2 C u0 {2,S} {7,S} {9,S} -9 *3 H u0 {8,S} +1 C u0 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {1,S} {7,S} {9,S} +4 C u0 {1,S} {8,S} +5 C u0 {2,S} {7,S} +6 *1 C u1 {2,S} {8,S} +7 *5 C u0 {3,S} {5,S} +8 *4 C u0 {4,S} {6,S} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5707,15 +5708,15 @@ label = "fused55_2343", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 *5 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +1 C u0 {2,S} {5,S} {6,S} +2 C u0 {1,S} {4,S} {7,S} +3 *2 C u0 {4,S} {5,S} {9,S} +4 C u0 {2,S} {3,S} +5 *5 C u0 {1,S} {3,S} +6 C u0 {1,S} {8,S} +7 *1 C u1 {2,S} {8,S} +8 *4 C u0 {6,S} {7,S} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5728,15 +5729,15 @@ label = "fused55_2354", group = """ -1 C u0 {2,S} {5,S} -2 *5 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 C u0 {6,S} {8,S} -8 *2 C u0 {2,S} {7,S} {9,S} -9 *3 H u0 {8,S} +1 *5 C u0 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {1,S} {7,S} {9,S} +4 C u0 {1,S} {8,S} +5 C u0 {2,S} {7,S} +6 *1 C u1 {2,S} {8,S} +7 C u0 {3,S} {5,S} +8 *4 C u0 {4,S} {6,S} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5749,15 +5750,15 @@ label = "fused55_3223", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 *4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 *5 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +1 C u0 {2,S} {5,S} {6,S} +2 C u0 {1,S} {4,S} {7,S} +3 *2 C u0 {4,S} {5,S} {9,S} +4 *5 C u0 {2,S} {3,S} +5 C u0 {1,S} {3,S} +6 C u0 {1,S} {8,S} +7 *4 C u0 {2,S} {8,S} +8 *1 C u1 {6,S} {7,S} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5770,15 +5771,15 @@ label = "fused55_3245", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 *4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 *5 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +1 C u0 {2,S} {5,S} {6,S} +2 C u0 {1,S} {4,S} {7,S} +3 *2 C u0 {4,S} {5,S} {9,S} +4 C u0 {2,S} {3,S} +5 *5 C u0 {1,S} {3,S} +6 C u0 {1,S} {8,S} +7 *4 C u0 {2,S} {8,S} +8 *1 C u1 {6,S} {7,S} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5791,15 +5792,15 @@ label = "fused55_3423", group = """ -1 *4 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 *5 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +1 C u0 {2,S} {5,S} {6,S} +2 C u0 {1,S} {4,S} {7,S} +3 *2 C u0 {4,S} {5,S} {9,S} +4 *5 C u0 {2,S} {3,S} +5 C u0 {1,S} {3,S} +6 *4 C u0 {1,S} {8,S} +7 C u0 {2,S} {8,S} +8 *1 C u1 {6,S} {7,S} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5812,15 +5813,15 @@ label = "fused55_3443", group = """ -1 *4 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 *5 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +1 C u0 {2,S} {5,S} {6,S} +2 C u0 {1,S} {4,S} {7,S} +3 *2 C u0 {4,S} {5,S} {9,S} +4 C u0 {2,S} {3,S} +5 *5 C u0 {1,S} {3,S} +6 *4 C u0 {1,S} {8,S} +7 C u0 {2,S} {8,S} +8 *1 C u1 {6,S} {7,S} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5877,16 +5878,16 @@ label = "fused56_212", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {10,S} -7 C u0 {6,S} {8,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {6,S} +1 *4 C u0 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {1,S} {7,S} {10,S} +4 *1 C u1 {1,S} {8,S} +5 C u0 {2,S} {8,S} +6 C u0 {2,S} {9,S} +7 C u0 {3,S} {9,S} +8 C u0 {4,S} {5,S} +9 C u0 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5899,16 +5900,16 @@ label = "fused56_2123", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 *5 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {10,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {7,S} +1 *4 C u0 {2,S} {4,S} {7,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {4,S} {8,S} {10,S} +4 *5 C u0 {1,S} {3,S} +5 C u0 {2,S} {8,S} +6 C u0 {2,S} {9,S} +7 *1 C u1 {1,S} {9,S} +8 C u0 {3,S} {5,S} +9 C u0 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5943,16 +5944,16 @@ label = "fused56_2134", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *5 C u0 {6,S} {8,S} -8 *2 C u0 {7,S} {9,S} {10,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {8,S} +1 C u0 {2,S} {4,S} {6,S} +2 *4 C u0 {1,S} {5,S} {7,S} +3 *2 C u0 {4,S} {8,S} {10,S} +4 C u0 {1,S} {3,S} +5 C u0 {2,S} {8,S} +6 C u0 {1,S} {9,S} +7 *1 C u1 {2,S} {9,S} +8 *5 C u0 {3,S} {5,S} +9 C u0 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5965,16 +5966,16 @@ label = "fused56_2143", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {10,S} -8 *5 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {7,S} +1 *4 C u0 {2,S} {4,S} {7,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {4,S} {8,S} {10,S} +4 C u0 {1,S} {3,S} +5 C u0 {2,S} {8,S} +6 C u0 {2,S} {9,S} +7 *1 C u1 {1,S} {9,S} +8 *5 C u0 {3,S} {5,S} +9 C u0 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5987,16 +5988,16 @@ label = "fused56_2145", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 C u0 {6,S} {8,S} -8 *5 C u0 {7,S} {9,S} -9 *2 C u0 {2,S} {8,S} {10,S} -10 *3 H u0 {9,S} +1 C u0 {2,S} {3,S} {4,S} +2 *4 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {1,S} {7,S} {10,S} +4 C u0 {1,S} {8,S} +5 *1 C u1 {2,S} {8,S} +6 C u0 {2,S} {9,S} +7 *5 C u0 {3,S} {9,S} +8 C u0 {4,S} {5,S} +9 C u0 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6009,16 +6010,16 @@ label = "fused56_2154", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 C u0 {6,S} {8,S} -8 *2 C u0 {7,S} {9,S} {10,S} -9 *5 C u0 {2,S} {8,S} -10 *3 H u0 {8,S} +1 C u0 {2,S} {4,S} {6,S} +2 *4 C u0 {1,S} {5,S} {7,S} +3 *2 C u0 {4,S} {8,S} {10,S} +4 *5 C u0 {1,S} {3,S} +5 C u0 {2,S} {8,S} +6 C u0 {1,S} {9,S} +7 *1 C u1 {2,S} {9,S} +8 C u0 {3,S} {5,S} +9 C u0 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6031,16 +6032,16 @@ label = "fused56_2165", group = """ -1 C u0 {2,S} {5,S} -2 *5 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 C u0 {6,S} {8,S} -8 C u0 {7,S} {9,S} -9 *2 C u0 {2,S} {8,S} {10,S} -10 *3 H u0 {9,S} +1 *5 C u0 {2,S} {3,S} {4,S} +2 *4 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {1,S} {7,S} {10,S} +4 C u0 {1,S} {8,S} +5 *1 C u1 {2,S} {8,S} +6 C u0 {2,S} {9,S} +7 C u0 {3,S} {9,S} +8 C u0 {4,S} {5,S} +9 C u0 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6075,16 +6076,16 @@ label = "fused56_2323", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 *5 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {10,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {7,S} +1 C u0 {2,S} {4,S} {7,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {4,S} {8,S} {10,S} +4 *5 C u0 {1,S} {3,S} +5 C u0 {2,S} {8,S} +6 C u0 {2,S} {9,S} +7 *1 C u1 {1,S} {9,S} +8 C u0 {3,S} {5,S} +9 *4 C u0 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6097,16 +6098,16 @@ label = "fused56_2343", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {10,S} -8 *5 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {7,S} +1 C u0 {2,S} {4,S} {7,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {4,S} {8,S} {10,S} +4 C u0 {1,S} {3,S} +5 C u0 {2,S} {8,S} +6 C u0 {2,S} {9,S} +7 *1 C u1 {1,S} {9,S} +8 *5 C u0 {3,S} {5,S} +9 *4 C u0 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6119,16 +6120,16 @@ label = "fused56_2354", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 C u0 {6,S} {8,S} -8 *2 C u0 {7,S} {9,S} {10,S} -9 *5 C u0 {2,S} {8,S} -10 *3 H u0 {8,S} +1 C u0 {2,S} {4,S} {6,S} +2 C u0 {1,S} {5,S} {7,S} +3 *2 C u0 {4,S} {8,S} {10,S} +4 *5 C u0 {1,S} {3,S} +5 C u0 {2,S} {8,S} +6 C u0 {1,S} {9,S} +7 *1 C u1 {2,S} {9,S} +8 C u0 {3,S} {5,S} +9 *4 C u0 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6141,16 +6142,16 @@ label = "fused56_2365", group = """ -1 C u0 {2,S} {5,S} -2 *5 C u0 {1,S} {3,S} {9,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 C u0 {6,S} {8,S} -8 C u0 {7,S} {9,S} -9 *2 C u0 {2,S} {8,S} {10,S} -10 *3 H u0 {9,S} +1 *5 C u0 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {1,S} {7,S} {10,S} +4 C u0 {1,S} {8,S} +5 *1 C u1 {2,S} {8,S} +6 C u0 {2,S} {9,S} +7 C u0 {3,S} {9,S} +8 *4 C u0 {4,S} {5,S} +9 C u0 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6163,16 +6164,16 @@ label = "fused56_3212", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *5 C u0 {2,S} {4,S} {6,S} -4 *4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {10,S} -7 C u0 {6,S} {8,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {6,S} +1 *5 C u0 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {1,S} {7,S} {10,S} +4 *4 C u0 {1,S} {8,S} +5 C u0 {2,S} {8,S} +6 C u0 {2,S} {9,S} +7 C u0 {3,S} {9,S} +8 *1 C u1 {4,S} {5,S} +9 C u0 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6185,16 +6186,16 @@ label = "fused56_3223", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 C u0 {2,S} {4,S} {6,S} -4 *4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 *5 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {10,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {7,S} +1 C u0 {2,S} {4,S} {7,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {4,S} {8,S} {10,S} +4 *5 C u0 {1,S} {3,S} +5 C u0 {2,S} {8,S} +6 C u0 {2,S} {9,S} +7 *4 C u0 {1,S} {9,S} +8 C u0 {3,S} {5,S} +9 *1 C u1 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6207,16 +6208,16 @@ label = "fused56_3243", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 C u0 {2,S} {4,S} {6,S} -4 *4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {10,S} -8 *5 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {7,S} +1 C u0 {2,S} {4,S} {7,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {4,S} {8,S} {10,S} +4 C u0 {1,S} {3,S} +5 C u0 {2,S} {8,S} +6 C u0 {2,S} {9,S} +7 *4 C u0 {1,S} {9,S} +8 *5 C u0 {3,S} {5,S} +9 *1 C u1 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6229,16 +6230,16 @@ label = "fused56_3412", group = """ -1 *4 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *5 C u0 {2,S} {4,S} {6,S} -4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {10,S} -7 C u0 {6,S} {8,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {6,S} +1 *5 C u0 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {1,S} {7,S} {10,S} +4 C u0 {1,S} {8,S} +5 *4 C u0 {2,S} {8,S} +6 C u0 {2,S} {9,S} +7 C u0 {3,S} {9,S} +8 *1 C u1 {4,S} {5,S} +9 C u0 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -6251,16 +6252,16 @@ label = "fused56_3432", group = """ -1 *4 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 C u0 {2,S} {4,S} {6,S} -4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {10,S} -7 *5 C u0 {6,S} {8,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {6,S} +1 C u0 {2,S} {3,S} {4,S} +2 C u0 {1,S} {5,S} {6,S} +3 *2 C u0 {1,S} {7,S} {10,S} +4 C u0 {1,S} {8,S} +5 *4 C u0 {2,S} {8,S} +6 C u0 {2,S} {9,S} +7 *5 C u0 {3,S} {9,S} +8 *1 C u1 {4,S} {5,S} +9 C u0 {6,S} {7,S} +10 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = diff --git a/input/kinetics/families/intra_H_migration/rules.py b/input/kinetics/families/intra_H_migration/rules.py index f9a7dd547f..22573e9042 100644 --- a/input/kinetics/families/intra_H_migration/rules.py +++ b/input/kinetics/families/intra_H_migration/rules.py @@ -43,28 +43,6 @@ """, ) -entry( - index = 616, - label = "R2H_S;C_rad_out_single;Cs_H_out_1H", - kinetics = ArrheniusEP( - A = (9.59e+08, 's^-1'), - n = 1.39, - alpha = 0, - E0 = (39.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", - longDesc = -u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked by Paul Green. -""", -) - entry( index = 617, label = "R3H_SS;C_rad_out_single;Cs_H_out_2H", @@ -87,28 +65,6 @@ """, ) -entry( - index = 618, - label = "R3H_SS;C_rad_out_single;Cs_H_out_1H", - kinetics = ArrheniusEP( - A = (1.76e+09, 's^-1'), - n = 0.76, - alpha = 0, - E0 = (34.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", - longDesc = -u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked By Paul Green. -""", -) - entry( index = 619, label = "R4H_SSS;C_rad_out_single;Cs_H_out_2H", @@ -132,13 +88,13 @@ ) entry( - index = 620, - label = "R4H_SSS;C_rad_out_single;Cs_H_out_1H", + index = 622, + label = "R5H_SSSS;C_rad_out_single;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (3.22e+09, 's^-1'), - n = 0.13, + A = (4.28e+11, 's^-1'), + n = -1.05, alpha = 0, - E0 = (20.7, 'kcal/mol'), + E0 = (11.76, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -149,324 +105,303 @@ [5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. Currans's estimation in his reaction type 5. C7H15 -Checked By Paul Green. +Checked By Paul Green """, ) entry( - index = 621, - label = "R4H_SSS;C_rad_out_single;Cs_H_out_noH", + index = 636, + label = "R2H_S;C_rad_out_2H;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (1.86e+10, 's^-1'), - n = 0.58, + A = (4.45e+09, 's^-1'), + n = 1.12, alpha = 0, - E0 = (26.19, 'kcal/mol'), + E0 = (38.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. - -NEEDS TO BE CHECKED +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 622, - label = "R5H_SSSS;C_rad_out_single;Cs_H_out_2H", + index = 641, + label = "R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (4.28e+11, 's^-1'), - n = -1.05, + A = (1.28e+10, 's^-1'), + n = 0.97, alpha = 0, - E0 = (11.76, 'kcal/mol'), + E0 = (38.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked By Paul Green +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 623, - label = "R5H_SSSS;C_rad_out_single;Cs_H_out_1H", + index = 642, + label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (1.36e+10, 's^-1'), - n = -0.66, + A = (3.38e+09, 's^-1'), + n = 0.88, alpha = 0, - E0 = (14.28, 'kcal/mol'), + E0 = (38, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked by Paul Green +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 624, - label = "R4H_SSS;O_rad_out;Cs_H_out_2H", + index = 649, + label = "R2H_S;Cd_rad_out;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (1e+11, 's^-1'), - n = 0, + A = (1.67e+10, 's^-1'), + n = 0.79, alpha = 0, - E0 = (29.4, 'kcal/mol'), + E0 = (35.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 625, - label = "R4H_SSS;O_rad_out;Cs_H_out_1H", + index = 658, + label = "R2H_S;C_rad_out_2H;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (1e+11, 's^-1'), - n = 0, + A = (4.89e+09, 's^-1'), + n = 0.81, alpha = 0, - E0 = (26.85, 'kcal/mol'), + E0 = (25.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 626, - label = "R4H_SSS;O_rad_out;Cs_H_out_noH", + index = 660, + label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (1e+11, 's^-1'), - n = 0, + A = (8.83e+10, 's^-1'), + n = 0.3, alpha = 0, - E0 = (24.1, 'kcal/mol'), + E0 = (29.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 627, - label = "R5H_SSSS;O_rad_out;Cs_H_out_2H", + index = 662, + label = "R2H_S;C_rad_out_Cs2;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (1.25e+10, 's^-1'), - n = 0, + A = (8.2e+09, 's^-1'), + n = 0.65, alpha = 0, - E0 = (24.4, 'kcal/mol'), + E0 = (31.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 628, - label = "R5H_SSSS;O_rad_out;Cs_H_out_1H", + index = 663, + label = "R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH", kinetics = ArrheniusEP( - A = (1.25e+10, 's^-1'), - n = 0, + A = (7.28e+10, 's^-1'), + n = 0.86, alpha = 0, - E0 = (20.85, 'kcal/mol'), + E0 = (45.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 629, - label = "R5H_SSSS;O_rad_out;Cs_H_out_noH", + index = 666, + label = "R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd", kinetics = ArrheniusEP( - A = (1.25e+10, 's^-1'), - n = 0, + A = (3.94e+11, 's^-1'), + n = 0.69, alpha = 0, - E0 = (19.1, 'kcal/mol'), + E0 = (44.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 630, - label = "R6H_SSSSS;O_rad_out;Cs_H_out_2H", + index = 685, + label = "R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (1.56e+09, 's^-1'), - n = 0, + A = (2.25e+11, 's^-1'), + n = 0.6, alpha = 0, - E0 = (22.35, 'kcal/mol'), + E0 = (44, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 631, - label = "R6H_SSSSS;O_rad_out;Cs_H_out_1H", + index = 686, + label = "R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (1.56e+09, 's^-1'), - n = 0, + A = (1.72e+12, 's^-1'), + n = 0.37, alpha = 0, - E0 = (19.05, 'kcal/mol'), + E0 = (41.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 632, - label = "R6H_SSSSS;O_rad_out;Cs_H_out_noH", + index = 687, + label = "R2H_S_cy3;C_rad_out_Cs2;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (1.56e+09, 's^-1'), - n = 0, + A = (5.69e+11, 's^-1'), + n = 0.51, alpha = 0, - E0 = (17.05, 'kcal/mol'), + E0 = (43.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 633, - label = "R7H;O_rad_out;Cs_H_out_2H", + index = 688, + label = "R2H_S_cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (1.95e+08, 's^-1'), - n = 0, + A = (1.56e+12, 's^-1'), + n = 0.24, alpha = 0, - E0 = (25.55, 'kcal/mol'), + E0 = (39, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 634, - label = "R7H;O_rad_out;Cs_H_out_1H", + index = 689, + label = "R2H_S_cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (1.95e+08, 's^-1'), - n = 0, + A = (1.49e+10, 's^-1'), + n = 0.79, alpha = 0, - E0 = (25.55, 'kcal/mol'), + E0 = (42.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 635, - label = "R7H;O_rad_out;Cs_H_out_noH", + index = 691, + label = "R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (1.95e+08, 's^-1'), - n = 0, + A = (1.71e+11, 's^-1'), + n = 0.61, alpha = 0, - E0 = (25.55, 'kcal/mol'), + E0 = (41.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 10, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + rank = 4, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) """, ) entry( - index = 636, - label = "R2H_S;C_rad_out_2H;Cs_H_out_2H", + index = 692, + label = "R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (4.45e+09, 's^-1'), - n = 1.12, + A = (3.72e+12, 's^-1'), + n = 0.26, alpha = 0, - E0 = (38.7, 'kcal/mol'), + E0 = (39.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -479,13 +414,13 @@ ) entry( - index = 637, - label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H", + index = 693, + label = "R2H_S_cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (8.1e+08, 's^-1'), - n = 1.32, + A = (5.88e+11, 's^-1'), + n = 0.51, alpha = 0, - E0 = (40.3, 'kcal/mol'), + E0 = (41.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -498,28 +433,32 @@ ) entry( - index = 638, - label = "R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC", + index = 694, + label = "R3H_SS;C_rad_out_2H;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (359000, 's^-1'), - n = 2.05, + A = (5.76e+08, 's^-1'), + n = 1.17, alpha = 0, - E0 = (36.3, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), + E0 = (36.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), ), rank = 4, - shortDesc = u"""JWA CCSD(T)-F12/cc-pVTZ-F12 with 1d-HR""", + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) +""", ) entry( - index = 639, - label = "R2H_S;C_rad_out_Cs2;Cs_H_out_2H", + index = 697, + label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (8.12e+07, 's^-1'), - n = 1.66, + A = (5.5e+08, 's^-1'), + n = 1.01, alpha = 0, - E0 = (40.6, 'kcal/mol'), + E0 = (36.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -532,13 +471,13 @@ ) entry( - index = 640, - label = "R2H_S;C_rad_out_2H;Cs_H_out_Cs2", + index = 702, + label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (4.04e+10, 's^-1'), - n = 0.64, + A = (6.78e+08, 's^-1'), + n = 1, alpha = 0, - E0 = (33.9, 'kcal/mol'), + E0 = (35.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -551,13 +490,13 @@ ) entry( - index = 641, - label = "R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2", + index = 721, + label = "R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (1.28e+10, 's^-1'), - n = 0.97, + A = (3.93e+09, 's^-1'), + n = 1.26, alpha = 0, - E0 = (38.5, 'kcal/mol'), + E0 = (52.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -570,13 +509,13 @@ ) entry( - index = 642, - label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", + index = 726, + label = "R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (3.38e+09, 's^-1'), - n = 0.88, + A = (1.21e+10, 's^-1'), + n = 0.91, alpha = 0, - E0 = (38, 'kcal/mol'), + E0 = (49, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -589,13 +528,13 @@ ) entry( - index = 643, - label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2", + index = 729, + label = "R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (7.25e+10, 's^-1'), - n = 0.6, + A = (1.76e+09, 's^-1'), + n = 1.18, alpha = 0, - E0 = (36.9, 'kcal/mol'), + E0 = (43.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -608,13 +547,13 @@ ) entry( - index = 644, - label = "R2H_S;C_rad_out_Cs2;Cs_H_out_H/NonDeC", + index = 736, + label = "R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (1.12e+09, 's^-1'), - n = 1.19, + A = (2.62e+10, 's^-1'), + n = 0.69, alpha = 0, - E0 = (39, 'kcal/mol'), + E0 = (35.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -627,13 +566,13 @@ ) entry( - index = 645, - label = "R2H_S;Cd_rad_out;Cs_H_out_2H", + index = 737, + label = "R3H_SS_23cy3;C_rad_out_2H;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (2.44e+09, 's^-1'), - n = 1.12, + A = (1.04e+10, 's^-1'), + n = 0.71, alpha = 0, - E0 = (41.3, 'kcal/mol'), + E0 = (34.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -646,13 +585,13 @@ ) entry( - index = 646, - label = "R2H_S;C_rad_out_2H;Cd_H_out_doubleC", + index = 738, + label = "R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (2.68e+11, 's^-1'), - n = 0.63, + A = (3.16e+11, 's^-1'), + n = 0.26, alpha = 0, - E0 = (62.2, 'kcal/mol'), + E0 = (33.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -665,13 +604,13 @@ ) entry( - index = 647, - label = "R2H_S;Cd_rad_out;Cs_H_out_H/OneDe", + index = 739, + label = "R3H_SS_23cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (7.24e+09, 's^-1'), - n = 0.82, + A = (5.63e+08, 's^-1'), + n = 1.01, alpha = 0, - E0 = (37.5, 'kcal/mol'), + E0 = (45.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -684,13 +623,13 @@ ) entry( - index = 648, - label = "R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC", + index = 740, + label = "R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (9.38e+10, 's^-1'), - n = 0.71, + A = (2.26e+13, 's^-1'), + n = 0.26, alpha = 0, - E0 = (62.8, 'kcal/mol'), + E0 = (32.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -703,13 +642,13 @@ ) entry( - index = 649, - label = "R2H_S;Cd_rad_out;Cs_H_out_OneDe", + index = 741, + label = "R3H_SS_23cy3;C_rad_out_Cs2;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (1.67e+10, 's^-1'), - n = 0.79, + A = (2.68e+07, 's^-1'), + n = 1.42, alpha = 0, - E0 = (35.8, 'kcal/mol'), + E0 = (46.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -722,13 +661,13 @@ ) entry( - index = 650, - label = "R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC", + index = 748, + label = "R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (1.03e+09, 's^-1'), - n = 1.31, + A = (2.9e+10, 's^-1'), + n = 0.57, alpha = 0, - E0 = (62.9, 'kcal/mol'), + E0 = (39.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -741,13 +680,13 @@ ) entry( - index = 651, - label = "R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H", + index = 749, + label = "R3H_SS_23cy4;C_rad_out_2H;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (2.06e+09, 's^-1'), - n = 1.22, + A = (3.43e+09, 's^-1'), + n = 0.93, alpha = 0, - E0 = (47.8, 'kcal/mol'), + E0 = (38.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -760,13 +699,13 @@ ) entry( - index = 652, - label = "R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe", + index = 750, + label = "R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (1.41e+08, 's^-1'), - n = 1.28, + A = (1.9e+11, 's^-1'), + n = 0.27, alpha = 0, - E0 = (27.9, 'kcal/mol'), + E0 = (37.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -779,13 +718,13 @@ ) entry( - index = 653, - label = "R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC", + index = 751, + label = "R3H_SS_23cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (3.45e+10, 's^-1'), - n = 0.75, + A = (2.59e+08, 's^-1'), + n = 1.2, alpha = 0, - E0 = (45.6, 'kcal/mol'), + E0 = (39.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -798,13 +737,13 @@ ) entry( - index = 654, - label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe", + index = 752, + label = "R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (8.41e+09, 's^-1'), - n = 0.35, + A = (1.63e+12, 's^-1'), + n = -0.04, alpha = 0, - E0 = (29.9, 'kcal/mol'), + E0 = (37, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -817,13 +756,13 @@ ) entry( - index = 655, - label = "R2H_S;C_rad_out_H/OneDe;Cs_H_out_Cs2", + index = 753, + label = "R3H_SS_23cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (1.01e+12, 's^-1'), - n = 0.33, + A = (2.19e+07, 's^-1'), + n = 1.55, alpha = 0, - E0 = (42.3, 'kcal/mol'), + E0 = (40.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -836,13 +775,13 @@ ) entry( - index = 656, - label = "R2H_S;C_rad_out_Cs2;Cs_H_out_H/OneDe", + index = 760, + label = "R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (1.47e+08, 's^-1'), - n = 1.27, + A = (6.85e+10, 's^-1'), + n = 0.6, alpha = 0, - E0 = (30.1, 'kcal/mol'), + E0 = (40.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -855,13 +794,13 @@ ) entry( - index = 657, - label = "R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H", + index = 761, + label = "R3H_SS_23cy5;C_rad_out_2H;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (7.69e+08, 's^-1'), - n = 1.31, + A = (1.25e+09, 's^-1'), + n = 0.99, alpha = 0, - E0 = (48.6, 'kcal/mol'), + E0 = (34.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -874,13 +813,13 @@ ) entry( - index = 658, - label = "R2H_S;C_rad_out_2H;Cs_H_out_OneDe", + index = 762, + label = "R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (4.89e+09, 's^-1'), - n = 0.81, + A = (3.67e+11, 's^-1'), + n = 0.29, alpha = 0, - E0 = (25.7, 'kcal/mol'), + E0 = (38.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -893,13 +832,13 @@ ) entry( - index = 659, - label = "R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_H/NonDeC", + index = 763, + label = "R3H_SS_23cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (2.13e+10, 's^-1'), - n = 0.77, + A = (2.42e+08, 's^-1'), + n = 1.14, alpha = 0, - E0 = (46, 'kcal/mol'), + E0 = (36, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -912,13 +851,13 @@ ) entry( - index = 660, - label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe", + index = 764, + label = "R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (8.83e+10, 's^-1'), - n = 0.3, + A = (9.42e+11, 's^-1'), + n = 0.12, alpha = 0, - E0 = (29.1, 'kcal/mol'), + E0 = (37.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -931,13 +870,13 @@ ) entry( - index = 661, - label = "R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_Cs2", + index = 765, + label = "R3H_SS_23cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (3.62e+13, 's^-1'), - n = -0.14, + A = (1.58e+06, 's^-1'), + n = 1.78, alpha = 0, - E0 = (44, 'kcal/mol'), + E0 = (39.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -950,13 +889,13 @@ ) entry( - index = 662, - label = "R2H_S;C_rad_out_Cs2;Cs_H_out_OneDe", + index = 772, + label = "R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (8.2e+09, 's^-1'), - n = 0.65, + A = (8.64e+09, 's^-1'), + n = 0.84, alpha = 0, - E0 = (31.4, 'kcal/mol'), + E0 = (6.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -969,13 +908,13 @@ ) entry( - index = 663, - label = "R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH", + index = 773, + label = "R3H_SS_23cy3;C_rad_out_2H;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (7.28e+10, 's^-1'), - n = 0.86, + A = (5.02e+10, 's^-1'), + n = 0.56, alpha = 0, - E0 = (45.7, 'kcal/mol'), + E0 = (42.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -988,13 +927,13 @@ ) entry( - index = 664, - label = "R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd", + index = 774, + label = "R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (3.24e+11, 's^-1'), - n = 0.73, + A = (1.22e+11, 's^-1'), + n = 0.4, alpha = 0, - E0 = (42.4, 'kcal/mol'), + E0 = (34.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1007,13 +946,13 @@ ) entry( - index = 665, - label = "R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH", + index = 775, + label = "R3H_SS_23cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (1.62e+11, 's^-1'), - n = 0.8, + A = (4.34e+09, 's^-1'), + n = 0.81, alpha = 0, - E0 = (47.5, 'kcal/mol'), + E0 = (43.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1026,13 +965,13 @@ ) entry( - index = 666, - label = "R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd", + index = 776, + label = "R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (3.94e+11, 's^-1'), - n = 0.69, + A = (2.72e+12, 's^-1'), + n = -0.04, alpha = 0, - E0 = (44.6, 'kcal/mol'), + E0 = (33.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1045,13 +984,13 @@ ) entry( - index = 667, - label = "R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H", + index = 777, + label = "R3H_SS_23cy3;C_rad_out_Cs2;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (4.58e+09, 's^-1'), - n = 1.08, + A = (1.61e+08, 's^-1'), + n = 1.26, alpha = 0, - E0 = (40.4, 'kcal/mol'), + E0 = (42, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1064,13 +1003,13 @@ ) entry( - index = 668, - label = "R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3", + index = 778, + label = "R3H_SS_13cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (1.14e+10, 's^-1'), - n = 0.81, + A = (1.78e+11, 's^-1'), + n = 0.29, alpha = 0, - E0 = (46.1, 'kcal/mol'), + E0 = (54.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1083,13 +1022,13 @@ ) entry( - index = 669, - label = "R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_H/NonDeC", + index = 779, + label = "R3H_SS_13cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (6.33e+10, 's^-1'), - n = 0.65, + A = (2.48e+10, 's^-1'), + n = 0.6, alpha = 0, - E0 = (38.7, 'kcal/mol'), + E0 = (54.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1102,13 +1041,13 @@ ) entry( - index = 670, - label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3", + index = 780, + label = "R3H_SS_13cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (2.74e+09, 's^-1'), - n = 0.98, + A = (2.66e+12, 's^-1'), + n = 0, alpha = 0, - E0 = (46.6, 'kcal/mol'), + E0 = (51.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1121,13 +1060,13 @@ ) entry( - index = 671, - label = "R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_Cs2", + index = 781, + label = "R3H_SS_13cy4;C_rad_out_Cs2;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (5.9e+11, 's^-1'), - n = 0.36, + A = (3.55e+11, 's^-1'), + n = 0.37, alpha = 0, - E0 = (35.8, 'kcal/mol'), + E0 = (51.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1140,11 +1079,11 @@ ) entry( - index = 672, - label = "R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2_cy3", + index = 782, + label = "R3H_SS_13cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (1.44e+08, 's^-1'), - n = 1.39, + A = (1.36e+11, 's^-1'), + n = 0.46, alpha = 0, E0 = (47.2, 'kcal/mol'), Tmin = (300, 'K'), @@ -1159,13 +1098,13 @@ ) entry( - index = 673, - label = "R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4", + index = 783, + label = "R3H_SS_13cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (9.75e+09, 's^-1'), - n = 0.98, + A = (5.72e+09, 's^-1'), + n = 0.86, alpha = 0, - E0 = (36.6, 'kcal/mol'), + E0 = (47.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1178,13 +1117,13 @@ ) entry( - index = 674, - label = "R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H", + index = 784, + label = "R3H_SS_13cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (7.44e+08, 's^-1'), - n = 1.2, + A = (1.1e+12, 's^-1'), + n = 0.23, alpha = 0, - E0 = (41.7, 'kcal/mol'), + E0 = (44.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1197,13 +1136,13 @@ ) entry( - index = 675, - label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4", + index = 785, + label = "R3H_SS_13cy5;C_rad_out_Cs2;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (5.64e+09, 's^-1'), - n = 1, + A = (6.07e+10, 's^-1'), + n = 0.62, alpha = 0, - E0 = (38.8, 'kcal/mol'), + E0 = (43.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1216,13 +1155,13 @@ ) entry( - index = 676, - label = "R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_H/NonDeC", + index = 786, + label = "R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (6.56e+09, 's^-1'), - n = 0.81, + A = (1.84e+09, 's^-1'), + n = 1.05, alpha = 0, - E0 = (39.7, 'kcal/mol'), + E0 = (41.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1235,13 +1174,13 @@ ) entry( - index = 677, - label = "R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2_cy4", + index = 787, + label = "R3H_SS_23cy5;C_rad_out_2H;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (9.31e+08, 's^-1'), - n = 1.21, + A = (4.51e+09, 's^-1'), + n = 0.86, alpha = 0, - E0 = (38.9, 'kcal/mol'), + E0 = (33.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1254,13 +1193,13 @@ ) entry( - index = 678, - label = "R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_Cs2", + index = 788, + label = "R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (4.86e+10, 's^-1'), - n = 0.58, + A = (5.04e+09, 's^-1'), + n = 0.74, alpha = 0, - E0 = (38.2, 'kcal/mol'), + E0 = (38.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1273,13 +1212,13 @@ ) entry( - index = 679, - label = "R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H", + index = 789, + label = "R3H_SS_23cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (1.07e+09, 's^-1'), - n = 1.19, + A = (1.95e+09, 's^-1'), + n = 0.88, alpha = 0, - E0 = (42.8, 'kcal/mol'), + E0 = (35.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1292,13 +1231,13 @@ ) entry( - index = 680, - label = "R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5", + index = 790, + label = "R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (3.35e+09, 's^-1'), - n = 0.99, + A = (1.44e+10, 's^-1'), + n = 0.74, alpha = 0, - E0 = (33.7, 'kcal/mol'), + E0 = (37.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1311,11 +1250,11 @@ ) entry( - index = 681, - label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5", + index = 791, + label = "R3H_SS_23cy5;C_rad_out_Cs2;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (3.29e+09, 's^-1'), - n = 0.89, + A = (2.85e+07, 's^-1'), + n = 1.46, alpha = 0, E0 = (36.4, 'kcal/mol'), Tmin = (300, 'K'), @@ -1330,32 +1269,13 @@ ) entry( - index = 682, - label = "R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_H/NonDeC", + index = 792, + label = "R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (1.08e+10, 's^-1'), - n = 0.81, - alpha = 0, - E0 = (41.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 683, - label = "R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2_cy5", - kinetics = ArrheniusEP( - A = (7.48e+07, 's^-1'), - n = 1.45, + A = (8.28e+08, 's^-1'), + n = 1.07, alpha = 0, - E0 = (37.4, 'kcal/mol'), + E0 = (40.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1368,13 +1288,13 @@ ) entry( - index = 684, - label = "R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_Cs2", + index = 793, + label = "R3H_SS_23cy4;C_rad_out_2H;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (1.24e+11, 's^-1'), - n = 1.47, + A = (1.93e+10, 's^-1'), + n = 0.75, alpha = 0, - E0 = (39.8, 'kcal/mol'), + E0 = (36.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1387,13 +1307,13 @@ ) entry( - index = 685, - label = "R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", + index = 794, + label = "R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (2.25e+11, 's^-1'), - n = 0.6, + A = (4.41e+09, 's^-1'), + n = 0.77, alpha = 0, - E0 = (44, 'kcal/mol'), + E0 = (38.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1406,13 +1326,13 @@ ) entry( - index = 686, - label = "R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2", + index = 795, + label = "R3H_SS_23cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (1.72e+12, 's^-1'), - n = 0.37, + A = (1.96e+09, 's^-1'), + n = 0.96, alpha = 0, - E0 = (41.6, 'kcal/mol'), + E0 = (38.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1425,13 +1345,13 @@ ) entry( - index = 687, - label = "R2H_S_cy3;C_rad_out_Cs2;Cs_H_out_Cs2", + index = 796, + label = "R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (5.69e+11, 's^-1'), - n = 0.51, + A = (2.37e+10, 's^-1'), + n = 0.62, alpha = 0, - E0 = (43.3, 'kcal/mol'), + E0 = (37.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1444,13 +1364,13 @@ ) entry( - index = 688, - label = "R2H_S_cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", + index = 797, + label = "R3H_SS_23cy4;C_rad_out_Cs2;Cs_H_out_Cs2", kinetics = ArrheniusEP( - A = (1.56e+12, 's^-1'), - n = 0.24, + A = (4.96e+07, 's^-1'), + n = 1.46, alpha = 0, - E0 = (39, 'kcal/mol'), + E0 = (39.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1463,4295 +1383,153 @@ ) entry( - index = 689, - label = "R2H_S_cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", + index = 1018, + label = "R3H_SS;C_rad_out_2H;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (1.49e+10, 's^-1'), - n = 0.79, + A = (5.14e-16, 's^-1'), + n = 8.15, alpha = 0, - E0 = (42.6, 'kcal/mol'), + E0 = (16.41, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", + rank = 10, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) entry( - index = 691, - label = "R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", + index = 1019, + label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (1.71e+11, 's^-1'), - n = 0.61, + A = (2.76e-23, 's^-1'), + n = 10.17, alpha = 0, - E0 = (41.9, 'kcal/mol'), + E0 = (13.52, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", + rank = 10, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) entry( - index = 692, - label = "R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", + index = 1020, + label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (3.72e+12, 's^-1'), - n = 0.26, + A = (8.59e-19, 's^-1'), + n = 8.79, alpha = 0, - E0 = (39.2, 'kcal/mol'), + E0 = (16.66, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", + rank = 10, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) entry( - index = 693, - label = "R2H_S_cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", + index = 1022, + label = "R4H_SSS;C_rad_out_2H;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (5.88e+11, 's^-1'), - n = 0.51, + A = (0.00181, 's^-1'), + n = 4.25, alpha = 0, - E0 = (41.7, 'kcal/mol'), + E0 = (9.07, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", + rank = 10, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) entry( - index = 694, - label = "R3H_SS;C_rad_out_2H;Cs_H_out_2H", + index = 1024, + label = "R5H_SSSS;C_rad_out_2H;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (5.76e+08, 's^-1'), - n = 1.17, + A = (10500, 's^-1'), + n = 2.14, alpha = 0, - E0 = (36.7, 'kcal/mol'), + E0 = (7.97, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", + rank = 10, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) entry( - index = 695, - label = "R3H_SS;C_rad_out_2H;Cs_H_out_H/NonDeC", + index = 1028, + label = "R6H_SSSSS;C_rad_out_2H;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (5.9e+09, 's^-1'), - n = 0.82, + A = (10500, 's^-1'), + n = 2.14, alpha = 0, - E0 = (35.1, 'kcal/mol'), + E0 = (7.97, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", + rank = 10, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) entry( - index = 696, - label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H", + index = 1029, + label = "R6H_SSSSS_bicyclopentane;C_rad_out_H/NonDeC;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (1.19e+08, 's^-1'), - n = 1.32, + A = (46.1, 's^-1'), + n = 3.21, alpha = 0, - E0 = (38.6, 'kcal/mol'), + E0 = (14.53, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", + rank = 10, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) entry( - index = 697, - label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", + index = 1031, + label = "R6H_SSSSS_bicyclopentane;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe", kinetics = ArrheniusEP( - A = (5.5e+08, 's^-1'), - n = 1.01, + A = (10500, 's^-1'), + n = 2.14, alpha = 0, - E0 = (36.4, 'kcal/mol'), + E0 = (15.97, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", + rank = 10, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) entry( - index = 698, - label = "R3H_SS;C_rad_out_2H;Cs_H_out_Cs2", + index = 1032, + label = "R4H_SMS;Y_rad_out;XH_out", kinetics = ArrheniusEP( - A = (2.25e+10, 's^-1'), - n = 0.66, + A = (1e+10, 's^-1'), + n = 0, alpha = 0, - E0 = (32.9, 'kcal/mol'), + E0 = (100, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2500, 'K'), ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", + rank = 10, + shortDesc = u"""estimate""", ) entry( - index = 699, - label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_2H", + index = 1034, + label = "R6H_SSSSS;C_rad_out_single;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (3.89e+06, 's^-1'), - n = 1.77, + A = (4.28e+11, 's^-1'), + n = -1.05, alpha = 0, - E0 = (37.9, 'kcal/mol'), + E0 = (11.76, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 700, - label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (7.27e+09, 's^-1'), - n = 0.66, - alpha = 0, - E0 = (34.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 701, - label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.71e+07, 's^-1'), - n = 1.41, - alpha = 0, - E0 = (36.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 702, - label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (6.78e+08, 's^-1'), - n = 1, - alpha = 0, - E0 = (35.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 703, - label = "R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (5.1e+09, 's^-1'), - n = 0.97, - alpha = 0, - E0 = (37.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 704, - label = "R3H_SD;C_rad_out_2H;Cd_H_out_singleH", - kinetics = ArrheniusEP( - A = (4760, 's^-1'), - n = 2.82, - alpha = 0, - E0 = (57.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""calculated BMK/cbsb7 Aaron Vandeputte""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 705, - label = "R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (9.23e+09, 's^-1'), - n = 0.74, - alpha = 0, - E0 = (34.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 706, - label = "R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH", - kinetics = ArrheniusEP( - A = (4.16e+10, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (64.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 707, - label = "R3H_DS;Cd_rad_out_singleH;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (6.04e+10, 's^-1'), - n = 0.59, - alpha = 0, - E0 = (32.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 708, - label = "R3H_SD;C_rad_out_Cs2;Cd_H_out_singleH", - kinetics = ArrheniusEP( - A = (8.53e+08, 's^-1'), - n = 1.27, - alpha = 0, - E0 = (63.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 709, - label = "R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (2.58e+09, 's^-1'), - n = 1.08, - alpha = 0, - E0 = (38.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 710, - label = "R3H_SD;C_rad_out_2H;Cd_H_out_singleNd", - kinetics = ArrheniusEP( - A = (1.91e+11, 's^-1'), - n = 0.63, - alpha = 0, - E0 = (61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 711, - label = "R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (5.91e+09, 's^-1'), - n = 0.86, - alpha = 0, - E0 = (35.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 712, - label = "R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd", - kinetics = ArrheniusEP( - A = (3.96e+10, 's^-1'), - n = 0.83, - alpha = 0, - E0 = (61.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 713, - label = "R3H_DS;Cd_rad_out_singleNd;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (8.05e+09, 's^-1'), - n = 0.86, - alpha = 0, - E0 = (33.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 714, - label = "R3H_SD;C_rad_out_Cs2;Cd_H_out_singleNd", - kinetics = ArrheniusEP( - A = (6.05e+10, 's^-1'), - n = 0.79, - alpha = 0, - E0 = (61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 715, - label = "R3H_SS;Cd_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (7.68e+08, 's^-1'), - n = 1.24, - alpha = 0, - E0 = (36.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 716, - label = "R3H_SS;C_rad_out_2H;Cd_H_out_doubleC", - kinetics = ArrheniusEP( - A = (3.24e+08, 's^-1'), - n = 1.14, - alpha = 0, - E0 = (41.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 717, - label = "R3H_SS;Cd_rad_out;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.66e+09, 's^-1'), - n = 0.99, - alpha = 0, - E0 = (33.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 718, - label = "R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC", - kinetics = ArrheniusEP( - A = (3.37e+07, 's^-1'), - n = 1.41, - alpha = 0, - E0 = (42.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 719, - label = "R3H_SS;Cd_rad_out;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.1e+10, 's^-1'), - n = 0.78, - alpha = 0, - E0 = (31.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 720, - label = "R3H_SS;C_rad_out_Cs2;Cd_H_out_doubleC", - kinetics = ArrheniusEP( - A = (3.5e+06, 's^-1'), - n = 1.68, - alpha = 0, - E0 = (42.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 721, - label = "R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (3.93e+09, 's^-1'), - n = 1.26, - alpha = 0, - E0 = (52.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 722, - label = "R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (4.2e+10, 's^-1'), - n = 0.82, - alpha = 0, - E0 = (49.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 723, - label = "R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (5.64e+08, 's^-1'), - n = 1.47, - alpha = 0, - E0 = (53.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 724, - label = "R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.43e+11, 's^-1'), - n = 0.65, - alpha = 0, - E0 = (47.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 725, - label = "R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (7.12e+07, 's^-1'), - n = 1.72, - alpha = 0, - E0 = (51.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 726, - label = "R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.21e+10, 's^-1'), - n = 0.91, - alpha = 0, - E0 = (49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 727, - label = "R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (3.46e+10, 's^-1'), - n = 0.76, - alpha = 0, - E0 = (47.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 728, - label = "R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (6.14e+10, 's^-1'), - n = 0.8, - alpha = 0, - E0 = (48.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 729, - label = "R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.76e+09, 's^-1'), - n = 1.18, - alpha = 0, - E0 = (43.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 730, - label = "R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (3.8e+09, 's^-1'), - n = 0.99, - alpha = 0, - E0 = (48.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 731, - label = "R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe", - kinetics = ArrheniusEP( - A = (1.66e+08, 's^-1'), - n = 1.1, - alpha = 0, - E0 = (29.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 732, - label = "R3H_SS;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (6.77e+09, 's^-1'), - n = 0.74, - alpha = 0, - E0 = (46.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 733, - label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe", - kinetics = ArrheniusEP( - A = (3.41e+09, 's^-1'), - n = 0.73, - alpha = 0, - E0 = (30.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 734, - label = "R3H_SS;C_rad_out_H/OneDe;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (9.06e+10, 's^-1'), - n = 0.44, - alpha = 0, - E0 = (43.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 735, - label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_H/OneDe", - kinetics = ArrheniusEP( - A = (6.4e+06, 's^-1'), - n = 1.56, - alpha = 0, - E0 = (30.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 736, - label = "R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (2.62e+10, 's^-1'), - n = 0.69, - alpha = 0, - E0 = (35.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 737, - label = "R3H_SS_23cy3;C_rad_out_2H;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.04e+10, 's^-1'), - n = 0.71, - alpha = 0, - E0 = (34.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 738, - label = "R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (3.16e+11, 's^-1'), - n = 0.26, - alpha = 0, - E0 = (33.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 739, - label = "R3H_SS_23cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (5.63e+08, 's^-1'), - n = 1.01, - alpha = 0, - E0 = (45.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 740, - label = "R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (2.26e+13, 's^-1'), - n = 0.26, - alpha = 0, - E0 = (32.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 741, - label = "R3H_SS_23cy3;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2.68e+07, 's^-1'), - n = 1.42, - alpha = 0, - E0 = (46.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 742, - label = "R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (1.78e+09, 's^-1'), - n = 1.04, - alpha = 0, - E0 = (36.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 743, - label = "R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3", - kinetics = ArrheniusEP( - A = (9.72e+09, 's^-1'), - n = 0.78, - alpha = 0, - E0 = (39.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 744, - label = "R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (3.39e+09, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (33.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 745, - label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3", - kinetics = ArrheniusEP( - A = (1.73e+08, 's^-1'), - n = 1.14, - alpha = 0, - E0 = (40.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 746, - label = "R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (9.08e+10, 's^-1'), - n = 0.36, - alpha = 0, - E0 = (31.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 747, - label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2_cy3", - kinetics = ArrheniusEP( - A = (3.86e+06, 's^-1'), - n = 1.65, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 748, - label = "R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (2.9e+10, 's^-1'), - n = 0.57, - alpha = 0, - E0 = (39.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 749, - label = "R3H_SS_23cy4;C_rad_out_2H;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (3.43e+09, 's^-1'), - n = 0.93, - alpha = 0, - E0 = (38.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 750, - label = "R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.9e+11, 's^-1'), - n = 0.27, - alpha = 0, - E0 = (37.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 751, - label = "R3H_SS_23cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2.59e+08, 's^-1'), - n = 1.2, - alpha = 0, - E0 = (39.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 752, - label = "R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.63e+12, 's^-1'), - n = -0.04, - alpha = 0, - E0 = (37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 753, - label = "R3H_SS_23cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2.19e+07, 's^-1'), - n = 1.55, - alpha = 0, - E0 = (40.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 754, - label = "R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (1.08e+08, 's^-1'), - n = 1.25, - alpha = 0, - E0 = (39.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 755, - label = "R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4", - kinetics = ArrheniusEP( - A = (5.09e+09, 's^-1'), - n = 0.84, - alpha = 0, - E0 = (34.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 756, - label = "R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (3.05e+08, 's^-1'), - n = 0.99, - alpha = 0, - E0 = (37.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 757, - label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4", - kinetics = ArrheniusEP( - A = (5.69e+08, 's^-1'), - n = 0.97, - alpha = 0, - E0 = (35.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 758, - label = "R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (8.2e+09, 's^-1'), - n = 0.54, - alpha = 0, - E0 = (35.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 759, - label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2_cy4", - kinetics = ArrheniusEP( - A = (3.49e+07, 's^-1'), - n = 1.38, - alpha = 0, - E0 = (35.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 760, - label = "R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (6.85e+10, 's^-1'), - n = 0.6, - alpha = 0, - E0 = (40.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 761, - label = "R3H_SS_23cy5;C_rad_out_2H;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.25e+09, 's^-1'), - n = 0.99, - alpha = 0, - E0 = (34.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 762, - label = "R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (3.67e+11, 's^-1'), - n = 0.29, - alpha = 0, - E0 = (38.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 763, - label = "R3H_SS_23cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2.42e+08, 's^-1'), - n = 1.14, - alpha = 0, - E0 = (36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 764, - label = "R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (9.42e+11, 's^-1'), - n = 0.12, - alpha = 0, - E0 = (37.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 765, - label = "R3H_SS_23cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.58e+06, 's^-1'), - n = 1.78, - alpha = 0, - E0 = (39.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 766, - label = "R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (3.14e+08, 's^-1'), - n = 1.26, - alpha = 0, - E0 = (41.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 767, - label = "R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5", - kinetics = ArrheniusEP( - A = (6.9e+09, 's^-1'), - n = 0.82, - alpha = 0, - E0 = (32.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 768, - label = "R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (4.25e+08, 's^-1'), - n = 1.01, - alpha = 0, - E0 = (39.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 769, - label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5", - kinetics = ArrheniusEP( - A = (7.5e+08, 's^-1'), - n = 0.9, - alpha = 0, - E0 = (34.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 770, - label = "R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.97e+10, 's^-1'), - n = 0.46, - alpha = 0, - E0 = (37.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 771, - label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2_cy5", - kinetics = ArrheniusEP( - A = (2.21e+08, 's^-1'), - n = 1.04, - alpha = 0, - E0 = (34.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 772, - label = "R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (8.64e+09, 's^-1'), - n = 0.84, - alpha = 0, - E0 = (6.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 773, - label = "R3H_SS_23cy3;C_rad_out_2H;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (5.02e+10, 's^-1'), - n = 0.56, - alpha = 0, - E0 = (42.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 774, - label = "R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.22e+11, 's^-1'), - n = 0.4, - alpha = 0, - E0 = (34.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 775, - label = "R3H_SS_23cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (4.34e+09, 's^-1'), - n = 0.81, - alpha = 0, - E0 = (43.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 776, - label = "R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (2.72e+12, 's^-1'), - n = -0.04, - alpha = 0, - E0 = (33.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 777, - label = "R3H_SS_23cy3;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.61e+08, 's^-1'), - n = 1.26, - alpha = 0, - E0 = (42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 778, - label = "R3H_SS_13cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.78e+11, 's^-1'), - n = 0.29, - alpha = 0, - E0 = (54.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 779, - label = "R3H_SS_13cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2.48e+10, 's^-1'), - n = 0.6, - alpha = 0, - E0 = (54.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 780, - label = "R3H_SS_13cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (2.66e+12, 's^-1'), - n = 0, - alpha = 0, - E0 = (51.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 781, - label = "R3H_SS_13cy4;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (3.55e+11, 's^-1'), - n = 0.37, - alpha = 0, - E0 = (51.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 782, - label = "R3H_SS_13cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.36e+11, 's^-1'), - n = 0.46, - alpha = 0, - E0 = (47.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 783, - label = "R3H_SS_13cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (5.72e+09, 's^-1'), - n = 0.86, - alpha = 0, - E0 = (47.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 784, - label = "R3H_SS_13cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.1e+12, 's^-1'), - n = 0.23, - alpha = 0, - E0 = (44.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 785, - label = "R3H_SS_13cy5;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (6.07e+10, 's^-1'), - n = 0.62, - alpha = 0, - E0 = (43.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 786, - label = "R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (1.84e+09, 's^-1'), - n = 1.05, - alpha = 0, - E0 = (41.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 787, - label = "R3H_SS_23cy5;C_rad_out_2H;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (4.51e+09, 's^-1'), - n = 0.86, - alpha = 0, - E0 = (33.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 788, - label = "R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (5.04e+09, 's^-1'), - n = 0.74, - alpha = 0, - E0 = (38.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 789, - label = "R3H_SS_23cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.95e+09, 's^-1'), - n = 0.88, - alpha = 0, - E0 = (35.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 790, - label = "R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.44e+10, 's^-1'), - n = 0.74, - alpha = 0, - E0 = (37.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 791, - label = "R3H_SS_23cy5;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (2.85e+07, 's^-1'), - n = 1.46, - alpha = 0, - E0 = (36.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 792, - label = "R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (8.28e+08, 's^-1'), - n = 1.07, - alpha = 0, - E0 = (40.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 793, - label = "R3H_SS_23cy4;C_rad_out_2H;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.93e+10, 's^-1'), - n = 0.75, - alpha = 0, - E0 = (36.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 794, - label = "R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (4.41e+09, 's^-1'), - n = 0.77, - alpha = 0, - E0 = (38.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 795, - label = "R3H_SS_23cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.96e+09, 's^-1'), - n = 0.96, - alpha = 0, - E0 = (38.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 796, - label = "R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (2.37e+10, 's^-1'), - n = 0.62, - alpha = 0, - E0 = (37.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 797, - label = "R3H_SS_23cy4;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (4.96e+07, 's^-1'), - n = 1.46, - alpha = 0, - E0 = (39.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 798, - label = "R3H_SS_O;O_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (1.57e+08, 's^-1'), - n = 1.45, - alpha = 0, - E0 = (42.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy CBS-Q calculations""", - longDesc = -u""" -CH3OO to CH2OOH, degeneracy=3, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 -""", -) - -entry( - index = 799, - label = "R3H_SS_O;O_rad_out;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (3.33e+08, 's^-1'), - n = 1.28, - alpha = 0, - E0 = (39.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy CBS-Q calculations""", - longDesc = -u""" -CH3CH2OO to CH3CHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 -""", -) - -entry( - index = 800, - label = "R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs)", - kinetics = ArrheniusEP( - A = (1.22e+09, 's^-1'), - n = 1.17, - alpha = 0, - E0 = (39.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy CBS-Q calculations""", - longDesc = -u""" -CH3CH2CH2OO to CH3CH2CHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 -""", -) - -entry( - index = 801, - label = "R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs)", - kinetics = ArrheniusEP( - A = (5.35e+09, 's^-1'), - n = 0.98, - alpha = 0, - E0 = (39.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy CBS-Q calculations""", - longDesc = -u""" -(CH3)2CHCH2OO to (CH3)2CHCHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 -""", -) - -entry( - index = 802, - label = "R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs/Cs)", - kinetics = ArrheniusEP( - A = (3.31e+09, 's^-1'), - n = 1.04, - alpha = 0, - E0 = (39.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy CBS-Q calculations""", - longDesc = -u""" -(CH3)3CCH2OO to (CH3)3CCHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 -""", -) - -entry( - index = 803, - label = "R3H_SS_O;O_rad_out;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (4.97e+09, 's^-1'), - n = 1.01, - alpha = 0, - E0 = (38.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy CBS-Q calculations""", - longDesc = -u""" -(CH3)2CHOO to (CH3)2COOH, degeneracy=1, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 -""", -) - -entry( - index = 804, - label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (6.63e+10, 's^-1'), - n = 0.15, - alpha = 0, - E0 = (34.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy CBS-Q calculations""", - longDesc = -u""" -CH3CH2OO to CH2CH2OOH, degeneracy=3, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 -""", -) - -entry( - index = 805, - label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (1.06e+08, 's^-1'), - n = 1.06, - alpha = 0, - E0 = (33.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy CBS-Q calculations""", - longDesc = -u""" -(CH3)2CHOO to CH3(CH2)CHOOH, degeneracy=6, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 -""", -) - -entry( - index = 806, - label = "R4H_SSS_O(Cs)CsCs;O_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (5.62e+07, 's^-1'), - n = 1.2, - alpha = 0, - E0 = (33.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy CBS-Q calculations""", - longDesc = -u""" -(CH3)3COO to (CH3)2(CH2)COOH, degeneracy=9, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 -""", -) - -entry( - index = 807, - label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2e+08, 's^-1'), - n = 1.1, - alpha = 0, - E0 = (30.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - -entry( - index = 808, - label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (9.81e+08, 's^-1'), - n = 0.88, - alpha = 0, - E0 = (29.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - -entry( - index = 809, - label = "R4H_SSS_O(Cs)CsCs;O_rad_out;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (3.53e+09, 's^-1'), - n = 0.69, - alpha = 0, - E0 = (30.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - -entry( - index = 810, - label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (2.64e+09, 's^-1'), - n = 0.78, - alpha = 0, - E0 = (27.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - -entry( - index = 811, - label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (9.25e+09, 's^-1'), - n = 0.57, - alpha = 0, - E0 = (27.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - -entry( - index = 812, - label = "R4H_SSS_O(Cs)CsCs;O_rad_out;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (4.87e+10, 's^-1'), - n = 0.35, - alpha = 0, - E0 = (26.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - -entry( - index = 813, - label = "R5H_SSSS_OCC;O_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (1.69e+06, 's^-1'), - n = 1.55, - alpha = 0, - E0 = (21.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", - longDesc = -u""" -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -""", -) - -entry( - index = 814, - label = "R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (6.78e+06, 's^-1'), - n = 1.35, - alpha = 0, - E0 = (20.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", - longDesc = -u""" -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -""", -) - -entry( - index = 815, - label = "R5H_SSSS_OCC_CC;O_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (4.35e+07, 's^-1'), - n = 1.12, - alpha = 0, - E0 = (21.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", - longDesc = -u""" -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -""", -) - -entry( - index = 816, - label = "R5H_SSSS_OCs(Cs/Cs);O_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (1.41e+07, 's^-1'), - n = 1.32, - alpha = 0, - E0 = (21.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", - longDesc = -u""" -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -""", -) - -entry( - index = 817, - label = "R5H_SSSS_OCs(Cs/Cs/Cs);O_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (1.09e+08, 's^-1'), - n = 1.23, - alpha = 0, - E0 = (21.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", - longDesc = -u""" -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -""", -) - -entry( - index = 818, - label = "R5H_SSSS_OCC;O_rad_out;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (8.94e+06, 's^-1'), - n = 1.26, - alpha = 0, - E0 = (18.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", - longDesc = -u""" -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -""", -) - -entry( - index = 819, - label = "R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (3.38e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (18.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", - longDesc = -u""" -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -""", -) - -entry( - index = 820, - label = "R5H_SSSS_OCC;O_rad_out;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (3.174e+08, 's^-1'), - n = 1.15, - alpha = 0, - E0 = (15.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", - longDesc = -u""" -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -""", -) - -entry( - index = 821, - label = "R6H_SSSSS_OO;O_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (369000, 's^-1'), - n = 1.52, - alpha = 0, - E0 = (20.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", - longDesc = -u""" -CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. -""", -) - -entry( - index = 822, - label = "R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.62e+06, 's^-1'), - n = 1.22, - alpha = 0, - E0 = (16.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation in reaction type 19, QOOH = cyclic ether + OH -""", -) - -entry( - index = 823, - label = "R6H_SSSSS_OO;O_rad_out;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.48e+06, 's^-1'), - n = 1.22, - alpha = 0, - E0 = (13.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation in reaction type 19, QOOH = cyclic ether + OH -""", -) - -entry( - index = 824, - label = "R7H_OOCs4;O_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (90600, 's^-1'), - n = 1.51, - alpha = 0, - E0 = (19.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation in reaction type 19, QOOH = cyclic ether + OH -""", -) - -entry( - index = 825, - label = "R7H_OOCs4;O_rad_out;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.37e+06, 's^-1'), - n = 0.99, - alpha = 0, - E0 = (18.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation in reaction type 19, QOOH = cyclic ether + OH -""", -) - -entry( - index = 826, - label = "R7H_OOCs4;O_rad_out;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (562000, 's^-1'), - n = 1.09, - alpha = 0, - E0 = (14.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - -entry( - index = 850, - label = "R3H_SS_O;O_rad_out;Cs_H_out_H/NonDeO", - kinetics = ArrheniusEP( - A = (3e+08, 's^-1'), - n = 1.23, - alpha = 0, - E0 = (36.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", - longDesc = -u""" -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. -""", -) - -entry( - index = 851, - label = "R3H_SS_O;O_rad_out;Cs_H_out_NDMustO", - kinetics = ArrheniusEP( - A = (3e+08, 's^-1'), - n = 1.23, - alpha = 0, - E0 = (36.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", - longDesc = -u""" -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. -""", -) - -entry( - index = 852, - label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_H/NonDeO", - kinetics = ArrheniusEP( - A = (1.61e+08, 's^-1'), - n = 1.09, - alpha = 0, - E0 = (26.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", - longDesc = -u""" -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. -""", -) - -entry( - index = 855, - label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_NDMustO", - kinetics = ArrheniusEP( - A = (5.29e+09, 's^-1'), - n = 0.75, - alpha = 0, - E0 = (24.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", - longDesc = -u""" -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. -""", -) - -entry( - index = 855, - label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_H/NonDeO", - kinetics = ArrheniusEP( - A = (9.2e+08, 's^-1'), - n = 0.82, - alpha = 0, - E0 = (26.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 856, - label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_NDMustO", - kinetics = ArrheniusEP( - A = (1.18e+11, 's^-1'), - n = 0.51, - alpha = 0, - E0 = (26.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", - longDesc = -u""" -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. -""", -) - -entry( - index = 858, - label = "R5H_SSSS_OCC;O_rad_out;Cs_H_out_H/NonDeO", - kinetics = ArrheniusEP( - A = (11500, 's^-1'), - n = 2.11, - alpha = 0, - E0 = (15.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", - longDesc = -u""" -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. -""", -) - -entry( - index = 863, - label = "R5H_SSSS_OCC;O_rad_out;Cs_H_out_NDMustO", - kinetics = ArrheniusEP( - A = (1.9e+07, 's^-1'), - n = 1.1, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", - longDesc = -u""" -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. -""", -) - -entry( - index = 864, - label = "R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeO", - kinetics = ArrheniusEP( - A = (2.29e+08, 's^-1'), - n = 1.12, - alpha = 0, - E0 = (15.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", - longDesc = -u""" -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. -""", -) - -entry( - index = 865, - label = "R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_NDMustO", - kinetics = ArrheniusEP( - A = (1.17e+11, 's^-1'), - n = 0.43, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", - longDesc = -u""" -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. -""", -) - -entry( - index = 866, - label = "R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeO", - kinetics = ArrheniusEP( - A = (549, 's^-1'), - n = 2.21, - alpha = 0, - E0 = (14.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", - longDesc = -u""" -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. -""", -) - -entry( - index = 867, - label = "R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO", - kinetics = ArrheniusEP( - A = (72300, 's^-1'), - n = 1.65, - alpha = 0, - E0 = (12.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", - longDesc = -u""" -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. -""", -) - -entry( - index = 868, - label = "R7H_OOCs4;O_rad_out;Cs_H_out_H/NonDeO", - kinetics = ArrheniusEP( - A = (933000, 's^-1'), - n = 0.75, - alpha = 0, - E0 = (12.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", - longDesc = -u""" -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. -""", -) - -entry( - index = 869, - label = "R7H_OOCs4;O_rad_out;Cs_H_out_NDMustO", - kinetics = ArrheniusEP( - A = (3.41e+06, 's^-1'), - n = 1.09, - alpha = 0, - E0 = (12.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", - longDesc = -u""" -Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. -""", -) - -entry( - index = 870, - label = "R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC", - kinetics = ArrheniusEP( - A = (1.32e+06, 's^-1'), - n = 1.6229, - alpha = 0, - E0 = (44.071, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's CBS-QB3 calculations.""", - longDesc = -u""" -Sandeep's CBS-QB3 calculations. -""", -) - -entry( - index = 871, - label = "R4H_SDS;Cd_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (1.11e+08, 's^-1'), - n = 1.1915, - alpha = 0, - E0 = (24.7623, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's CBS-QB3 calculations.""", - longDesc = -u""" -Sandeep's CBS-QB3 calculations. -""", -) - -entry( - index = 872, - label = "R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH", - kinetics = ArrheniusEP( - A = (219000, 's^-1'), - n = 1.7613, - alpha = 0, - E0 = (38.275, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's CBS-QB3 calculations.""", - longDesc = -u""" -Sandeep's CBS-QB3 calculations. -""", -) - -entry( - index = 873, - label = "R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (136000, 's^-1'), - n = 1.9199, - alpha = 0, - E0 = (7.8968, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's CBS-QB3 calculations.""", - longDesc = -u""" -Sandeep's CBS-QB3 calculations. -""", -) - -entry( - index = 874, - label = "R3H_SD;C_rad_out_2H;Cd_H_out_singleDe", - kinetics = ArrheniusEP( - A = (1.59e+07, 's^-1'), - n = 1.4638, - alpha = 0, - E0 = (66.3163, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's CBS-QB3 calculations.""", - longDesc = -u""" -Sandeep's CBS-QB3 calculations. -""", -) - -entry( - index = 875, - label = "R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (1.28371e+09, 's^-1'), - n = 1.0541, - alpha = 0, - E0 = (46.1467, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), - rank = 5, - shortDesc = u"""Sandeep's CBS-QB3 calculations.""", - longDesc = -u""" -Sandeep's CBS-QB3 calculations. -""", -) - -entry( - index = 876, - label = "R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.11e+06, 's^-1', '*|/', 3), - n = 1.78, - alpha = 0, - E0 = (27.18, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MHS CBS-QB3 calculations.""", - longDesc = -u""" -MHS CBS-QB3 calculations for CH3-CH2-CH=CH-O* == CH3-C*H-CH=CH-OH. -Product is the cis configuration because TS is also cis. -Note--this only affects the tunneling correction (b/c in products). -Only methyl rotor was considered for TS. -""", -) - -entry( - index = 877, - label = "R5H_SSSD;O_rad_out;Cd_H_out_singleH", - kinetics = ArrheniusEP( - A = (1.234e+06, 's^-1', '*|/', 3), - n = 1.554, - alpha = 0, - E0 = (26.636, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/1d h.r. corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations with 1-d hindered rotor corrections for CH2=CH-CH2-OO => CH=CH-CH2-OOH - -Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of -interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => C2H2+CH2O+OH. The high-p -limit kinetics were necessary to estimate a k(T,P) for this PES. - -Reactant: 2 hindered rotors were considered (the OO and CH2OO torsions) -TS: 0 hindered rotors were considered (MRH did not think 1-d separable rotor approximation was valid - for cyclic TS) -Product: 3 hindered rotors were considered (the HO, HOO, and HOOCH2 torsions) - -All external symmetry numbers were set equal to one. The k(T) was calculated from 600 - 2000 K, -in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: -k(T) = 2.468e+06 * (T/1K)^1.554 * exp(-26.636 kcal/mol / RT) cm3/mol/s. -The number appearing in the database has been divided by two to account for the reaction path degeneracy. -""", -) - -entry( - index = 878, - label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_OOH/H", - kinetics = ArrheniusEP( - A = (2.47e+12, 's^-1'), - n = -0.24, - alpha = 0, - E0 = (28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 879, - label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_OOH/Cs", - kinetics = ArrheniusEP( - A = (2.76e+08, 's^-1'), - n = 1.2, - alpha = 0, - E0 = (25.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 880, - label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_OOH/H", - kinetics = ArrheniusEP( - A = (1.22e+07, 's^-1'), - n = 1.6, - alpha = 0, - E0 = (27.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 881, - label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_OOH/Cs", - kinetics = ArrheniusEP( - A = (1.75e+08, 's^-1'), - n = 1.7, - alpha = 0, - E0 = (26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 882, - label = "R5H_SSSS_OCC;O_rad_out;Cs_H_out_OOH/H", - kinetics = ArrheniusEP( - A = (25900, 's^-1'), - n = 1.9, - alpha = 0, - E0 = (18.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 883, - label = "R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_OOH/H", - kinetics = ArrheniusEP( - A = (5490, 's^-1'), - n = 2.4, - alpha = 0, - E0 = (19.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 884, - label = "R5H_SSSS_OCs(Cs/Cs/Cs);O_rad_out;Cs_H_out_OOH/H", - kinetics = ArrheniusEP( - A = (6.5, 's^-1'), - n = 3.6, - alpha = 0, - E0 = (17.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 885, - label = "R5H_SSSS_OCC;O_rad_out;Cs_H_out_OOH/Cs", - kinetics = ArrheniusEP( - A = (57.9, 's^-1'), - n = 2.9, - alpha = 0, - E0 = (17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 886, - label = "R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_OOH/Cs", - kinetics = ArrheniusEP( - A = (175, 's^-1'), - n = 3.1, - alpha = 0, - E0 = (17.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 887, - label = "R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H", - kinetics = ArrheniusEP( - A = (2380, 's^-1'), - n = 1.7, - alpha = 0, - E0 = (16.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 888, - label = "R6H_SSSSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_OOH/H", - kinetics = ArrheniusEP( - A = (628, 's^-1'), - n = 2.2, - alpha = 0, - E0 = (17.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 889, - label = "R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs", - kinetics = ArrheniusEP( - A = (377, 's^-1'), - n = 2.2, - alpha = 0, - E0 = (15.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 890, - label = "R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs", - kinetics = ArrheniusEP( - A = (254, 's^-1'), - n = 2.6, - alpha = 0, - E0 = (16.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 891, - label = "R7H_OOCs4;O_rad_out;Cs_H_out_OOH/H", - kinetics = ArrheniusEP( - A = (557, 's^-1'), - n = 1.8, - alpha = 0, - E0 = (16.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 892, - label = "R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs", - kinetics = ArrheniusEP( - A = (2000, 's^-1'), - n = 1.9, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", -) - -entry( - index = 893, - label = "R5H_CCC;O_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (4e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (7.61, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (1000, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of primary H (per H atom)""", -) - -entry( - index = 894, - label = "R5H_CCC;O_rad_out;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (4e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (6.15, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (1000, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of secondary H (per H atom)""", -) - -entry( - index = 895, - label = "R5H_CCC;O_rad_out;Cs_H_out", - kinetics = ArrheniusEP( - A = (4e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (1000, 'K'), - ), - rank = 5, - shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of tertiary H""", -) - -entry( - index = 901, - label = "R2H_S;C_rad_out_2H;S_H_out", - kinetics = ArrheniusEP( - A = (0.0722, 's^-1'), - n = 4.07, - alpha = 0, - E0 = (20.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 902, - label = "R3H_SS_Cs;C_rad_out_2H;S_H_out", - kinetics = ArrheniusEP( - A = (85.5, 's^-1'), - n = 3.04, - alpha = 0, - E0 = (11.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 903, - label = "R3H_SS_S;C_rad_out_2H;S_H_out", - kinetics = ArrheniusEP( - A = (0.000821, 's^-1'), - n = 4.56, - alpha = 0, - E0 = (16.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 904, - label = "R4H_SSS;C_rad_out_2H;S_H_out", - kinetics = ArrheniusEP( - A = (3.73e+08, 's^-1'), - n = 0.882, - alpha = 0, - E0 = (5.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 905, - label = "R4H_SSS;C_rad_out_2H;S_H_out", - kinetics = ArrheniusEP( - A = (1.91e+07, 's^-1'), - n = 1.26, - alpha = 0, - E0 = (7.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 906, - label = "R4H_SSS;C_rad_out_2H;S_H_out", - kinetics = ArrheniusEP( - A = (118, 's^-1'), - n = 2.8, - alpha = 0, - E0 = (7.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 907, - label = "R4H_SSS;C_rad_out_2H;S_H_out", - kinetics = ArrheniusEP( - A = (2.1e+07, 's^-1'), - n = 1.28, - alpha = 0, - E0 = (7.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 908, - label = "R5H_SSSS;C_rad_out_2H;S_H_out", - kinetics = ArrheniusEP( - A = (2.21e+10, 's^-1'), - n = 0.214, - alpha = 0, - E0 = (2.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 909, - label = "R5H_SSSS;C_rad_out_2H;S_H_out", - kinetics = ArrheniusEP( - A = (1.82e+09, 's^-1'), - n = 0.586, - alpha = 0, - E0 = (3.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 910, - label = "R5H_SSSS;C_rad_out_2H;S_H_out", - kinetics = ArrheniusEP( - A = (1.94e+10, 's^-1'), - n = 0.329, - alpha = 0, - E0 = (3.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 911, - label = "R5H_SSSS;C_rad_out_2H;S_H_out", - kinetics = ArrheniusEP( - A = (1.88e+10, 's^-1'), - n = 0.269, - alpha = 0, - E0 = (3.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 1001, - label = "R4H_SSS_CsS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00114, 's^-1'), - n = 3.95, - alpha = 0, - E0 = (11.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 calc 1dhr""", -) - -entry( - index = 1002, - label = "R5H_SSSS_CsCsS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (0.0282, 's^-1'), - n = 3.28, - alpha = 0, - E0 = (5.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 calc 1dhr""", -) - -entry( - index = 1003, - label = "R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeS", - kinetics = ArrheniusEP( - A = (1.79e-05, 's^-1'), - n = 4.5, - alpha = 0, - E0 = (11.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 calc 1dhr""", -) - -entry( - index = 1004, - label = "R5H_SSSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeS", - kinetics = ArrheniusEP( - A = (0.0508, 's^-1'), - n = 3.24, - alpha = 0, - E0 = (6.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 calc 1dhr""", -) - -entry( - index = 1005, - label = "R3H_SS;O_rad_out;S_H_out", - kinetics = ArrheniusEP( - A = (4.99e+11, 's^-1'), - n = 0.26, - alpha = 0, - E0 = (15.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 calc 1dhr""", -) - -entry( - index = 1006, - label = "R3H_SS;C_rad_out_H/NonDeC;O_H_out", - kinetics = ArrheniusEP( - A = (5.71, 's^-1'), - n = 3.021, - alpha = 0, - E0 = (25.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 4, - shortDesc = u"""RQCISD(T)/CBS""", -) - -entry( - index = 1006, - label = "R4H_SDS;C_rad_out_H/NonDeC;S_H_out", - kinetics = ArrheniusEP( - A = (7.61e+11, 's^-1'), - n = 0.22, - alpha = 0, - E0 = (21.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1550, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 calc, HO approx""", -) - -entry( - index = 1007, - label = "R4H_SSS;C_rad_out_H/NonDeO;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (27900, 's^-1'), - n = 1.97, - alpha = 0, - E0 = (23.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 4, - shortDesc = u"""RQCISD(T)/CBS""", -) - -entry( - index = 1008, - label = "R2H_S;C_rad_out_H/NonDeC;O_H_out", - kinetics = ArrheniusEP( - A = (4500, 's^-1'), - n = 2.62, - alpha = 0, - E0 = (30.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 4, - shortDesc = u"""RQCISD(T)/CBS""", -) - -entry( - index = 1009, - label = "R4H_SSS;C_rad_out_H/NonDeC;O_H_out", - kinetics = ArrheniusEP( - A = (2960, 's^-1'), - n = 2.11, - alpha = 0, - E0 = (20.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 4, - shortDesc = u"""RQCISD(T)/CBS""", -) - -entry( - index = 1010, - label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (1000, 's^-1'), - n = 2.705, - alpha = 0, - E0 = (34.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 4, - shortDesc = u"""RQCISD(T)/CBS""", -) - -entry( - index = 1011, - label = "R4H_SSS;C_rad_out_2H;Cs_H_out_H/NonDeO", - kinetics = ArrheniusEP( - A = (152, 's^-1'), - n = 2.77, - alpha = 0, - E0 = (14.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 4, - shortDesc = u"""RQCISD(T)/CBS""", -) - -entry( - index = 1012, - label = "R5H_CCC;O_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (20700, 's^-1'), - n = 1.78, - alpha = 0, - E0 = (5.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 4, - shortDesc = u"""RQCISD(T)/CBS""", -) - -entry( - index = 1013, - label = "R2H_S;O_rad_out;Cs_H_out_H/(NonDeC/Cs)", - kinetics = ArrheniusEP( - A = (76500, 's^-1'), - n = 2.26, - alpha = 0, - E0 = (21.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 4, - shortDesc = u"""RQCISD(T)/CBS""", -) - -entry( - index = 1014, - label = "R4H_SSS;O_rad_out;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (105000, 's^-1'), - n = 1.76, - alpha = 0, - E0 = (12.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 4, - shortDesc = u"""RQCISD(T)/CBS""", -) - -entry( - index = 1015, - label = "R3H_SS;O_rad_out;Cs_H_out_H/(NonDeC/Cs)", - kinetics = ArrheniusEP( - A = (9000, 's^-1'), - n = 2.287, - alpha = 0, - E0 = (20.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""Obtained by reversing rate rule 1006""", -) - -entry( - index = 1016, - label = "R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)", - kinetics = ArrheniusEP( - A = (150000, 's^-1'), - n = 2.15, - alpha = 0, - E0 = (32.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""Obtained by reversing rate rule 1010""", -) - -entry( - index = 1017, - label = "R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe", - kinetics = ArrheniusEP( - A = (9.46e-19, 's^-1'), - n = 8.97, - alpha = 0, - E0 = (15.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1018, - label = "R3H_SS;C_rad_out_2H;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (5.14e-16, 's^-1'), - n = 8.15, - alpha = 0, - E0 = (16.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1019, - label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (2.76e-23, 's^-1'), - n = 10.17, - alpha = 0, - E0 = (13.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1020, - label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (8.59e-19, 's^-1'), - n = 8.79, - alpha = 0, - E0 = (16.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1021, - label = "R4H_SSS;C_rad_out_2H;Cs_H_out_H/OneDe", - kinetics = ArrheniusEP( - A = (0.000113, 's^-1'), - n = 4.37, - alpha = 0, - E0 = (8.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1022, - label = "R4H_SSS;C_rad_out_2H;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (0.00181, 's^-1'), - n = 4.25, - alpha = 0, - E0 = (9.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1023, - label = "R5H_SSSS;C_rad_out_2H;Cs_H_out_H/OneDe", - kinetics = ArrheniusEP( - A = (46.1, 's^-1'), - n = 3.21, - alpha = 0, - E0 = (6.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1024, - label = "R5H_SSSS;C_rad_out_2H;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (10500, 's^-1'), - n = 2.14, - alpha = 0, - E0 = (7.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1024, - label = "R5H_SMSS;C_rad_out_2H;Cs_H_out_H/Cd", - kinetics = ArrheniusEP( - A = (2400, 's^-1'), - n = 2.15, - alpha = 0, - E0 = (22.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 1D-HR""", -) - -entry( - index = 1025, - label = "R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe", - kinetics = ArrheniusEP( - A = (0.251, 's^-1'), - n = 3.86, - alpha = 0, - E0 = (9.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1027, - label = "R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/OneDe", - kinetics = ArrheniusEP( - A = (46.1, 's^-1'), - n = 3.21, - alpha = 0, - E0 = (6.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1028, - label = "R6H_SSSSS;C_rad_out_2H;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (10500, 's^-1'), - n = 2.14, - alpha = 0, - E0 = (7.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1029, - label = "R6H_SSSSS_bicyclopentane;C_rad_out_H/NonDeC;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (46.1, 's^-1'), - n = 3.21, - alpha = 0, - E0 = (14.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1031, - label = "R6H_SSSSS_bicyclopentane;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe", - kinetics = ArrheniusEP( - A = (10500, 's^-1'), - n = 2.14, - alpha = 0, - E0 = (15.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1032, - label = "R4H_SMS;Y_rad_out;XH_out", - kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (100, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""estimate""", -) - -entry( - index = 1033, - label = "R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)", - kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (100, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""estimate""", -) - -entry( - index = 1034, - label = "R6H_SSSSS;C_rad_out_single;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (4.28e+11, 's^-1'), - n = -1.05, - alpha = 0, - E0 = (11.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", -) - -entry( - index = 1035, - label = "R6H_SSSSS;C_rad_out_single;Cs_H_out_1H", - kinetics = ArrheniusEP( - A = (1.36e+10, 's^-1'), - n = -0.66, - alpha = 0, - E0 = (14.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", -) - -entry( - index = 1036, - label = "R3H_SS_O;O_rad_out;Cs_H_out_H/Cd", - kinetics = ArrheniusEP( - A = (1.66e+07, 's^-1'), - n = 1.69, - alpha = 0, - E0 = (38.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1037, - label = "R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC", - kinetics = ArrheniusEP( - A = (274, 's^-1'), - n = 3.09, - alpha = 0, - E0 = (34.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1038, - label = "R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/O)", - kinetics = ArrheniusEP( - A = (1.2e-16, 's^-1'), - n = 7.98, - alpha = 0, - E0 = (25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", -) - -entry( - index = 1039, - label = "R3H_SS;C_rad_out_2H;Cs_H_out_H/NonDeO", - kinetics = ArrheniusEP( - A = (4.15e-15, 's^-1'), - n = 8.11, - alpha = 0, - E0 = (28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", -) - -entry( - index = 1040, - label = "R4H_SSS;C_rad_out_2H;O_H_out", - kinetics = ArrheniusEP( - A = (8.6e-09, 's^-1'), - n = 5.55, - alpha = 0, - E0 = (20, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", -) - -entry( - index = 1041, - label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO", - kinetics = ArrheniusEP( - A = (2.7e-20, 's^-1'), - n = 9.13, - alpha = 0, - E0 = (26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", -) - -entry( - index = 1042, - label = "R3H_SS;C_rad_out_H/NonDeC;O_H_out", - kinetics = ArrheniusEP( - A = (3e-10, 's^-1'), - n = 6.82, - alpha = 0, - E0 = (25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", -) - -entry( - index = 1043, - label = "R2H_S;C_rad_out_H/NonDeO;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (4.7e-19, 's^-1'), - n = 8.84, - alpha = 0, - E0 = (30, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", -) - -entry( - index = 1044, - label = "R3H_SS;C_rad_out_H/NonDeO;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (2e-15, 's^-1'), - n = 8.23, - alpha = 0, - E0 = (34.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", -) - -entry( - index = 1045, - label = "R3H_SS;O_rad_out;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (7e-08, 's^-1'), - n = 6.3, - alpha = 0, - E0 = (19.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", -) - -entry( - index = 1046, - label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (5e-18, 's^-1'), - n = 8.38, - alpha = 0, - E0 = (27.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM CBS-QB3 with 1-dHR""", -) - -entry( - index = 1047, - label = "R2H_S;C_rad_out_2H;O_H_out", - kinetics = ArrheniusEP( - A = (25600, 's^-1'), - n = 2.36, - alpha = 0, - E0 = (33.1, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron BMK/cbsb7 with 1-dHR""", -) - -entry( - index = 1048, - label = "R4H_SSS;C_rad_out_2H;O_H_out", - kinetics = ArrheniusEP( - A = (9790, 's^-1'), - n = 1.91, - alpha = 0, - E0 = (16.7, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron BMK/cbsb7 with 1-dHR""", -) - -entry( - index = 1049, - label = "R4H_SSS;O_rad_out;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (16800, 's^-1'), - n = 2.06, - alpha = 0, - E0 = (18.5, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron BMK/cbsb7 with 1-dHR""", -) - -entry( - index = 1050, - label = "R2H_S;C_rad_out_H/NonDeO;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (1.47e+13, 's^-1', '+|-', 2), - n = 0, - alpha = 0, - E0 = (45, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = -u""" -RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for -alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 -""", -) - -entry( - index = 1051, - label = "R2H_S;C_rad_out_H/NonDeC;O_H_out", - kinetics = ArrheniusEP( - A = (3e+13, 's^-1', '+|-', 2), - n = 0, - alpha = 0, - E0 = (37, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = -u""" -RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for -alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 -""", -) - -entry( - index = 1052, - label = "R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO", - kinetics = ArrheniusEP( - A = (1.85e+13, 's^-1', '+|-', 2), - n = -0.1, - alpha = 0, - E0 = (37.85, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1800, 'K'), - ), - rank = 5, - shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = -u""" -RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for -alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 -""", -) - -entry( - index = 1053, - label = "R2H_S;O_rad_out;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2.15e+14, 's^-1', '+|-', 2), - n = -0.27, - alpha = 0, - E0 = (27.24, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1800, 'K'), - ), - rank = 5, - shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = -u""" -RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for -alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 -""", -) - -entry( - index = 1054, - label = "R3H_SS;O_rad_out;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.72e+08, 's^-1', '+|-', 2), - n = 1.31, - alpha = 0, - E0 = (24.94, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1800, 'K'), - ), - rank = 5, - shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = -u""" -RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for -alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 -""", -) - -entry( - index = 1055, - label = "R2H_S;C_rad_out_2H;Cs_H_out_CdCd", - kinetics = ArrheniusEP( - A = (4.52e+08, 's^-1'), - n = 1.11, - alpha = 0, - E0 = (20.9, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2d,d,p)""", - longDesc = -u""" -BMK/6-311G(2d,d,p) TST Eckart, no HR. calculated for cycC5H5-CH2 -> cycC5H4-CH3 -""", + rank = 10, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", ) entry( @@ -5769,18 +1547,3 @@ shortDesc = u"""Aaron Vandeputte guess""", ) -entry( - index = 1058, - label = "R2H_D;Cd_rad_out_singleH;Cd_H_out_singleDe", - kinetics = ArrheniusEP( - A = (1e-10, 's^-1'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte guess""", -) - diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index 9e4642f17d..f9a42c0a76 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -1,19 +1,19 @@ C:CCC[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} C4H5-5 multiplicity 2 @@ -29,25 +29,25 @@ multiplicity 2 CCCCC[CH2]-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 *7 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {6,S} -9 *3 H u0 p0 c0 {1,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {4,S} {18,S} {19,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} C9H9-16 multiplicity 2 @@ -72,19 +72,19 @@ multiplicity 2 S2C4b multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *6 C u0 p0 c0 {2,S} {4,D} {5,S} -4 O u0 p2 c0 {3,D} -5 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -6 *2 O u0 p2 c0 {5,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 *3 H u0 p0 c0 {6,S} +1 *2 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,D} +3 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 *6 C u0 p0 c0 {2,D} {3,S} {4,S} +6 *1 C u1 p0 c0 {3,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {1,S} C9H9-14 multiplicity 2 @@ -194,23 +194,23 @@ multiplicity 2 C9H9-11 multiplicity 2 1 *5 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *4 C u0 p0 c0 {1,S} {8,D} {9,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} 3 *2 C u0 p0 c0 {1,B} {5,B} {10,S} 4 C u0 p0 c0 {1,B} {7,B} {14,S} 5 C u0 p0 c0 {3,B} {6,B} {11,S} 6 C u0 p0 c0 {5,B} {7,B} {12,S} 7 C u0 p0 c0 {4,B} {6,B} {13,S} -8 C u0 p0 c0 {2,D} {15,S} {16,S} -9 *1 C u1 p0 c0 {2,S} {17,S} {18,S} +8 *1 C u1 p0 c0 {2,S} {17,S} {18,S} +9 C u0 p0 c0 {2,D} {15,S} {16,S} 10 *3 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} C10H9-20 multiplicity 2 @@ -388,14 +388,14 @@ multiplicity 2 C2H3O3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {7,D} -3 *4 O u0 p2 c0 {2,S} {8,S} -4 *3 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 O u0 p2 c0 {2,D} -8 *1 O u1 p2 c0 {3,S} +1 *4 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 *1 O u1 p2 c0 {1,S} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} C10H9-30 multiplicity 2 @@ -421,42 +421,42 @@ multiplicity 2 C:C(C)CC[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +1 *6 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *1 C u1 p0 c0 {2,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 *3 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} CC[CH]CC multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *1 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {16,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 *3 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} C6H9-3 multiplicity 2 @@ -496,25 +496,25 @@ multiplicity 2 [CH2]CCCCC multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} -8 *1 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 *1 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {4,S} {18,S} {19,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} C6H9-6 multiplicity 2 @@ -572,23 +572,23 @@ multiplicity 2 C:CCCC:C[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {4,S} {6,D} {17,S} -6 *4 C u0 p0 c0 {5,D} {7,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *6 C u0 p0 c0 {2,S} {5,D} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *4 C u0 p0 c0 {3,D} {7,S} {14,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 *1 C u1 p0 c0 {5,S} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} C7H7-9 @@ -632,39 +632,39 @@ multiplicity 2 C:C([CH2])CC multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *4 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} -7 *1 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 *3 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *2 C u1 p0 c0 {3,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} CCCC[CH2]-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -3 *6 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 *3 H u0 p0 c0 {1,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} C10H11-9 multiplicity 2 @@ -716,31 +716,31 @@ multiplicity 2 CCCCCCC[CH2]-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} -4 *8 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {22,S} {23,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} -8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} -9 H u0 p0 c0 {8,S} -10 H u0 p0 c0 {8,S} +1 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *8 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *7 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {6,S} {24,S} {25,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 *3 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} C10H9-33 multiplicity 2 @@ -954,63 +954,63 @@ multiplicity 2 C7H7-14 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {7,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *2 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {11,S} -5 C u0 p0 c0 {4,S} {6,D} {10,S} -6 C u0 p0 c0 {5,D} {7,S} {12,S} -7 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 *3 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 *2 C u0 p0 c0 {4,D} {6,S} {11,S} +6 *4 C u0 p0 c0 {5,S} {7,D} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} C:CCCCCC[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 C u0 p0 c0 {1,D} {3,S} {13,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} -9 H u0 p0 c0 {8,S} -10 H u0 p0 c0 {8,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {8,D} {19,S} +7 *1 C u1 p0 c0 {5,S} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 *3 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} [CH2]C:CCC multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,D} {8,S} -5 *6 C u0 p0 c0 {4,D} {6,S} {9,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -7 *1 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *5 C u0 p0 c0 {3,D} {5,S} {12,S} +5 *2 C u1 p0 c0 {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} C9H9-29 multiplicity 2 @@ -1113,14 +1113,14 @@ multiplicity 2 C2H3O3-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {5,D} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 *5 O u0 p2 c0 {1,S} {4,S} -4 *2 O u0 p2 c0 {3,S} {8,S} -5 O u0 p2 c0 {1,D} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 *3 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {4,D} +4 *4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {2,S} C10H7-3 multiplicity 2 @@ -1164,22 +1164,22 @@ multiplicity 2 [CH2]CCCC multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} -7 *1 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 *3 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {3,S} {15,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} C9H9-28 multiplicity 2 @@ -1204,85 +1204,85 @@ multiplicity 2 C:C([CH2])CC:CC multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *6 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -7 *7 C u0 p0 c0 {6,S} {8,D} {14,S} -8 *5 C u0 p0 c0 {7,D} {9,S} {15,S} -9 *2 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 *3 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +1 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {7,D} +4 *7 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *5 C u0 p0 c0 {2,S} {4,D} {14,S} +6 *1 C u1 p0 c0 {3,S} {15,S} {16,S} +7 C u0 p0 c0 {3,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} CC[CH]C multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} CCCC[CH]CCC multiplicity 2 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -4 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} -5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 *5 C u0 p0 c0 {5,S} {8,S} {19,S} {20,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {21,S} {22,S} -9 *1 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} -10 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *1 C u0 p0 c0 {3,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {4,S} {5,S} {25,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 *3 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 *3 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} C:CCC:C[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {3,S} {5,D} {14,S} -5 *4 C u0 p0 c0 {4,D} {6,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 *1 C u1 p0 c0 {4,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} C6H7-5 @@ -1303,20 +1303,20 @@ multiplicity 2 C7H7-13 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {3,S} -2 C u0 p0 c0 {1,D} {4,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {5,D} {8,S} -4 C u0 p0 c0 {2,S} {6,D} {10,S} -5 *2 C u0 p0 c0 {3,D} {7,S} {11,S} -6 C u0 p0 c0 {4,D} {7,S} {12,S} -7 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {11,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {12,S} +5 *4 C u0 p0 c0 {3,D} {7,S} {13,S} +6 C u0 p0 c0 {4,S} {7,D} {14,S} +7 *1 C u1 p0 c0 {5,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} C10H7-4 multiplicity 2 @@ -1364,20 +1364,20 @@ multiplicity 2 C:C(C)C:C[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {2,S} {5,D} {14,S} -5 *5 C u0 p0 c0 {4,D} {6,S} {15,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *6 C u0 p0 c0 {2,S} {4,D} {10,S} +4 *5 C u0 p0 c0 {3,D} {6,S} {11,S} +5 C u0 p0 c0 {2,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {4,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} C9H9-23 @@ -1403,21 +1403,21 @@ multiplicity 2 C:C[CH]C:CC multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *5 C u0 p0 c0 {3,S} {6,D} {11,S} -6 *4 C u0 p0 c0 {5,D} {7,S} {12,S} -7 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *5 C u0 p0 c0 {2,D} {4,S} {13,S} +4 *2 C u1 p0 c0 {3,S} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} C9H9-22 multiplicity 2 @@ -1669,74 +1669,74 @@ multiplicity 2 C:C[CH]CC:CC multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *5 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *6 C u0 p0 c0 {5,S} {7,D} {14,S} -7 *4 C u0 p0 c0 {6,D} {8,S} {15,S} -8 *1 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +5 *4 C u0 p0 c0 {2,S} {3,D} {15,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} C:C(C)[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {2,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} CC:C[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {10,S} -3 *4 C u0 p0 c0 {2,D} {4,S} {11,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *4 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} CCCCC[CH2]-1 multiplicity 2 -1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {6,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {4,S} {18,S} {19,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} C10H9-26 multiplicity 2 @@ -1762,55 +1762,55 @@ multiplicity 2 C:C([CH2])CC:C multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *2 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} -7 C u0 p0 c0 {6,S} {8,D} {13,S} -8 C u0 p0 c0 {7,D} {14,S} {15,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {8,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {9,S} +4 *1 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} CC[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} C:C(C)C[CH]C:C multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 C u0 p0 c0 {5,S} {8,D} {16,S} -8 C u0 p0 c0 {7,D} {17,S} {18,S} +1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {7,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} C10H9-27 multiplicity 2 @@ -1913,17 +1913,17 @@ multiplicity 2 C4H7O2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *1 O u1 p2 c0 {5,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *1 O u1 p2 c0 {4,S} +2 O u0 p2 c0 {6,D} +3 *6 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *5 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} @@ -2351,47 +2351,47 @@ multiplicity 2 C[CH]CCCCCC multiplicity 2 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *8 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {19,S} {20,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {21,S} {22,S} -9 *1 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} -10 H u0 p0 c0 {1,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *8 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} +6 *1 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {5,S} {7,S} {25,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 *3 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 *3 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} S1C4 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {12,D} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *3 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 O u0 p2 c0 {4,D} -13 *1 O u1 p2 c0 {4,S} +1 *1 O u1 p2 c0 {6,S} +2 O u0 p2 c0 {6,D} +3 *5 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *6 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} C6H9 multiplicity 2 @@ -2430,19 +2430,19 @@ multiplicity 2 C4H7O2b multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {10,D} -4 *2 C u1 p0 c0 {3,S} {11,S} {12,S} -5 *1 O u0 p2 c0 {2,S} {13,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 O u0 p2 c0 {3,D} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 *3 H u0 p0 c0 {5,S} +1 *1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,D} +3 *6 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 *2 C u1 p0 c0 {5,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {1,S} C8H7-2 multiplicity 2 @@ -2499,69 +2499,69 @@ multiplicity 2 C:C(C)C[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} C:C(C)CC[CH]C:C multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {6,S} {9,D} {19,S} -9 C u0 p0 c0 {8,D} {20,S} {21,S} +1 *6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {7,D} +5 *2 C u1 p0 c0 {2,S} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} [CH2]CCCCCC multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -5 *8 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} -9 *1 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 *3 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *8 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {5,S} {21,S} {22,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 *3 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} C4H5-7 multiplicity 2 @@ -2664,17 +2664,17 @@ multiplicity 2 C:CC[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {7,S} {8,S} -2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} C10H11-22 multiplicity 2 @@ -2726,30 +2726,30 @@ multiplicity 2 C:C(C)CCC[CH]C:C multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} -6 *5 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} -7 *2 C u1 p0 c0 {6,S} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 C u0 p0 c0 {7,S} {10,D} {22,S} -10 C u0 p0 c0 {9,D} {23,S} {24,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *4 C u0 p0 c0 {2,S} {4,S} {8,D} +6 *2 C u1 p0 c0 {3,S} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} C10H11-24 multiplicity 2 @@ -2777,25 +2777,25 @@ multiplicity 2 C[CH]CCCC multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} -7 *1 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {3,S} {5,S} {19,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 *3 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} C4H5-4 multiplicity 2 @@ -2811,116 +2811,116 @@ multiplicity 2 C:CCCCC[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {4,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} C:CCCCC:C[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 C u0 p0 c0 {1,D} {3,S} {13,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} -6 *6 C u0 p0 c0 {5,S} {7,D} {20,S} -7 *4 C u0 p0 c0 {6,D} {8,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} -9 H u0 p0 c0 {8,S} -10 H u0 p0 c0 {8,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {3,S} {6,D} {16,S} +5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 *4 C u0 p0 c0 {4,D} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 *1 C u1 p0 c0 {6,S} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {7,S} CCC[CH2]-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} CCC[CH2]-1 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C:C([CH2])C +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} - -C:C([CH2])C -multiplicity 2 -1 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} C:C[CH]CCC multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} -7 *1 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {2,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} C7H9-8 multiplicity 2 @@ -2943,38 +2943,38 @@ multiplicity 2 C3H3O2-2 multiplicity 2 -1 *2 O u0 p2 c0 {2,S} {6,S} -2 *5 O u0 p2 c0 {1,S} {5,S} -3 *1 C u1 p0 c0 {4,D} {7,S} +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {7,S} +3 *6 C u0 p0 c0 {1,S} {4,D} {6,S} 4 *4 C u0 p0 c0 {3,D} {5,D} -5 *6 C u0 p0 c0 {2,S} {4,D} {8,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} +5 *1 C u1 p0 c0 {4,D} {8,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {5,S} C:C([CH2])CCCC:C multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *6 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} -7 *5 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} -8 *2 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} -9 C u0 p0 c0 {8,S} {10,D} {19,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {7,D} +5 C u0 p0 c0 {3,S} {8,D} {15,S} +6 *1 C u1 p0 c0 {4,S} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} C7H9-9 multiplicity 2 @@ -2997,161 +2997,161 @@ multiplicity 2 [CH2]CCC multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -6 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 *3 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} C:C[CH]CCCCC multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {19,S} {20,S} -9 *1 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -10 H u0 p0 c0 {1,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *1 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {4,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 *3 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} C7H7-11 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {8,S} -2 *4 C u0 p0 c0 {1,D} {6,S} {9,S} -3 C u0 p0 c0 {4,S} {5,D} {11,S} -4 C u0 p0 c0 {3,S} {6,D} {10,S} -5 C u0 p0 c0 {3,D} {7,S} {12,S} -6 *5 C u0 p0 c0 {2,S} {4,D} {7,S} -7 *2 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {13,S} +7 *1 C u1 p0 c0 {6,D} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} C:C(C)CCC[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *2 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -4 *7 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *7 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {2,S} {4,S} {7,D} +6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +14 *3 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} C:C[CH]CCCC multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} -8 *1 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {3,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 *3 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} S2C4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *6 C u0 p0 c0 {2,S} {4,D} {5,S} -4 O u0 p2 c0 {3,D} -5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *1 O u1 p2 c0 {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +1 *1 O u1 p2 c0 {5,S} +2 O u0 p2 c0 {6,D} +3 *5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} C:C([CH2])CCC multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *6 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} -8 *1 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 *3 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *2 C u1 p0 c0 {4,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} CC:CC[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {11,S} -3 *6 C u0 p0 c0 {2,D} {4,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *5 C u0 p0 c0 {2,S} {3,D} {11,S} +5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} C9H11 multiplicity 2 @@ -3334,20 +3334,20 @@ multiplicity 2 C9H9-27 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} -3 C u0 p0 c0 {2,S} {8,D} {12,S} -4 C u0 p0 c0 {1,S} {9,D} {13,S} -5 *1 C u1 p0 c0 {1,S} {7,S} {14,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {7,S} {14,S} +4 C u0 p0 c0 {2,S} {8,D} {12,S} +5 C u0 p0 c0 {1,S} {9,D} {13,S} 6 C u0 p0 c0 {2,S} {7,D} {15,S} -7 C u0 p0 c0 {5,S} {6,D} {18,S} -8 C u0 p0 c0 {3,D} {9,S} {16,S} -9 C u0 p0 c0 {4,D} {8,S} {17,S} +7 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {4,D} {9,S} {16,S} +9 C u0 p0 c0 {5,D} {8,S} {17,S} 10 *3 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {9,S} @@ -3504,106 +3504,106 @@ multiplicity 2 C:C([CH2])CCCC multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *7 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {16,S} {17,S} -9 *1 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *7 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {7,D} +6 *2 C u1 p0 c0 {5,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} CCCCCC[CH2]-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 *8 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} -10 *3 H u0 p0 c0 {1,S} +1 *8 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 *2 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {5,S} {21,S} {22,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} - -C:C([CH2])C:CC -multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *6 C u0 p0 c0 {2,S} {7,D} {11,S} -7 *5 C u0 p0 c0 {6,D} {8,S} {12,S} -8 *2 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 *3 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} + +C:C([CH2])C:CC +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {4,S} {5,S} {6,D} +3 *5 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *6 C u0 p0 c0 {2,S} {3,D} {11,S} +5 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 *3 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} [CH2]C:CCCC multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,D} {9,S} -5 *7 C u0 p0 c0 {4,D} {6,S} {10,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} -8 *1 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 *3 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {2,S} {5,D} {14,S} +5 *5 C u0 p0 c0 {4,D} {6,S} {15,S} +6 *2 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} C7H7-12 multiplicity 2 -1 *2 C u0 p0 c0 {4,D} {8,S} {9,S} -2 C u0 p0 c0 {3,D} {5,S} {11,S} -3 C u0 p0 c0 {2,D} {6,S} {13,S} -4 *5 C u0 p0 c0 {1,D} {7,S} {14,S} -5 *1 C u1 p0 c0 {2,S} {7,S} {10,S} -6 C u0 p0 c0 {3,S} {7,D} {12,S} -7 *4 C u0 p0 c0 {4,S} {5,S} {6,D} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {3,D} {6,S} +2 *1 C u1 p0 c0 {1,S} {4,S} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {3,S} {4,D} {11,S} +6 *5 C u0 p0 c0 {1,S} {7,D} {12,S} +7 *2 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} C7H9-14 multiplicity 2 @@ -3759,29 +3759,29 @@ multiplicity 2 S1C4b multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {3,S} {5,D} {6,S} -5 O u0 p2 c0 {4,D} -6 *2 O u0 p2 c0 {4,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 *3 H u0 p0 c0 {6,S} +1 *2 O u0 p2 c0 {5,S} {13,S} +2 O u0 p2 c0 {5,D} +3 *6 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 *1 C u1 p0 c0 {4,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {1,S} [CH2]C multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 *3 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} C7H9-18 multiplicity 2 @@ -3823,104 +3823,104 @@ multiplicity 2 C[CH]CCCCC multiplicity 2 -1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {18,S} {19,S} -8 *1 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -9 H u0 p0 c0 {1,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 *1 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {4,S} {6,S} {22,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 *3 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} C:C([CH2])CCCCC:C multiplicity 2 -1 C u0 p0 c0 {2,D} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *6 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -7 *7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} -8 *5 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} -9 *2 C u0 p0 c0 {8,S} {10,S} {20,S} {21,S} -10 C u0 p0 c0 {9,S} {11,D} {22,S} -11 C u0 p0 c0 {10,D} {23,S} {24,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 *3 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} -23 H u0 p0 c0 {11,S} -24 H u0 p0 c0 {11,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {8,D} +6 C u0 p0 c0 {4,S} {9,D} {18,S} +7 *1 C u1 p0 c0 {5,S} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 *3 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} CCCCCC[CH2]-1 multiplicity 2 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} +1 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {5,S} {21,S} {22,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} C:C[CH]CCC:CC multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} -7 *6 C u0 p0 c0 {6,S} {8,D} {17,S} -8 *4 C u0 p0 c0 {7,D} {9,S} {18,S} -9 *1 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +1 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {2,S} {6,D} {17,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {16,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {18,S} +7 C u0 p0 c0 {5,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 *3 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} C10H11-19 multiplicity 2 @@ -3948,17 +3948,17 @@ multiplicity 2 C:C[CH]C multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 *3 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} C6H7-4 multiplicity 2 @@ -3978,43 +3978,43 @@ multiplicity 2 CC:CCC[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {12,S} -3 *7 C u0 p0 c0 {2,D} {4,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {6,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +1 *6 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 *1 C u1 p0 c0 {2,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} C:C(C)CC:C[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *7 C u0 p0 c0 {4,S} {6,D} {17,S} -6 *5 C u0 p0 c0 {5,D} {7,S} {18,S} -7 *2 C u1 p0 c0 {6,S} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} +1 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *7 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} C4H5-3 @@ -4118,22 +4118,22 @@ multiplicity 2 CCCC[CH2] multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} C10H7 multiplicity 2 @@ -4157,20 +4157,20 @@ multiplicity 2 C:C[CH]CC multiplicity 2 -1 C u0 p0 c0 {2,D} {7,S} {8,S} -2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -6 *1 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} C9H9 multiplicity 2 @@ -4195,52 +4195,52 @@ multiplicity 2 C:C([CH2])CCC:C multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -7 *2 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} -8 C u0 p0 c0 {7,S} {9,D} {16,S} -9 C u0 p0 c0 {8,D} {17,S} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 *3 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} - -CCCCCCC[CH2]-1 +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {7,D} {12,S} +5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +CCCCCCC[CH2]-1 multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} -4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -5 *2 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} -6 *5 C u0 p0 c0 {5,S} {7,S} {22,S} {23,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} -8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} -9 H u0 p0 c0 {8,S} -10 H u0 p0 c0 {8,S} +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {6,S} {24,S} {25,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} +15 *3 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 *3 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} C10H9 multiplicity 2 @@ -4266,13 +4266,13 @@ multiplicity 2 C[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} C7H9-21 multiplicity 2 @@ -4767,48 +4767,48 @@ multiplicity 2 [CH2]CC multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 *1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 *3 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} C:C(C)[CH]C:C multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 *2 C u1 p0 c0 {2,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,S} {7,D} {13,S} -7 C u0 p0 c0 {6,D} {14,S} {15,S} +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} [CH2]C:CC multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,D} {7,S} -5 *4 C u0 p0 c0 {4,D} {6,S} {8,S} -6 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 *3 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *5 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *2 C u1 p0 c0 {3,S} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} C9H11-10 multiplicity 2 @@ -4835,14 +4835,14 @@ multiplicity 2 C3H3O2 multiplicity 2 -1 *1 O u1 p2 c0 {2,S} -2 *4 O u0 p2 c0 {1,S} {5,S} -3 *5 C u0 p0 c0 {4,D} {5,D} -4 *2 C u0 p0 c0 {3,D} {6,S} {7,S} -5 *6 C u0 p0 c0 {2,S} {3,D} {8,S} -6 *3 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {6,S} +4 *2 C u0 p0 c0 {5,D} {7,S} {8,S} +5 *5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} C10H9-29 multiplicity 2 @@ -4868,21 +4868,5740 @@ multiplicity 2 C:CCCC[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {6,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {3,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C3H7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C3H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C4H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H9-2 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C5H11 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C5H11-2 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +C6H13 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {3,S} {18,S} {19,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +C6H13-2 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} + +C6H13-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {19,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} + +C3H7O +multiplicity 2 +1 *1 O u1 p2 c0 {3,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C3H7O-2 +multiplicity 2 +1 *2 O u0 p2 c0 {3,S} {11,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {1,S} + +C4H9O +multiplicity 2 +1 *1 O u1 p2 c0 {4,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H9O-2 +multiplicity 2 +1 *2 O u0 p2 c0 {3,S} {14,S} +2 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 *3 H u0 p0 c0 {1,S} + +C5H11O +multiplicity 2 +1 *1 O u1 p2 c0 {6,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} +C5H11O-2 +multiplicity 2 +1 *2 O u0 p2 c0 {3,S} {17,S} +2 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 *3 H u0 p0 c0 {1,S} + +C4H9O-3 +multiplicity 2 +1 *1 O u1 p2 c0 {4,S} +2 *5 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C4H9O-4 +multiplicity 2 +1 *2 O u0 p2 c0 {4,S} {14,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 *3 H u0 p0 c0 {1,S} + +C5H11O-3 +multiplicity 2 +1 *1 O u1 p2 c0 {6,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +6 *4 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C5H11O-4 +multiplicity 2 +1 *2 O u0 p2 c0 {4,S} {17,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 *3 H u0 p0 c0 {1,S} + +C6H13O +multiplicity 2 +1 *1 O u1 p2 c0 {7,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C6H13O-2 +multiplicity 2 +1 *2 O u0 p2 c0 {4,S} {20,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 *3 H u0 p0 c0 {1,S} + +C5H11O-5 +multiplicity 2 +1 *1 O u1 p2 c0 {6,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +6 *4 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C5H11O-6 +multiplicity 2 +1 *2 O u0 p2 c0 {5,S} {17,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 *1 C u1 p0 c0 {4,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 *3 H u0 p0 c0 {1,S} + +C6H13O-3 +multiplicity 2 +1 *1 O u1 p2 c0 {6,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C6H13O-4 +multiplicity 2 +1 *2 O u0 p2 c0 {5,S} {20,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 *3 H u0 p0 c0 {1,S} + +C7H15O +multiplicity 2 +1 *1 O u1 p2 c0 {8,S} +2 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {4,S} {8,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C7H15O-2 +multiplicity 2 +1 *2 O u0 p2 c0 {5,S} {23,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +6 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +8 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 *3 H u0 p0 c0 {1,S} + +C6H13O-5 +multiplicity 2 +1 *1 O u1 p2 c0 {6,S} +2 *8 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 *7 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 *5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {4,S} {19,S} {20,S} +7 *2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C6H13O-6 +multiplicity 2 +1 *2 O u0 p2 c0 {6,S} {20,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *8 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 *5 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 *1 C u1 p0 c0 {5,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 *3 H u0 p0 c0 {1,S} + +C7H15O-3 +multiplicity 2 +1 *1 O u1 p2 c0 {8,S} +2 *8 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 *7 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +8 *4 C u0 p0 c0 {1,S} {6,S} {22,S} {23,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C7H15O-4 +multiplicity 2 +1 *2 O u0 p2 c0 {6,S} {23,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 *8 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 *4 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +6 *5 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {5,S} {7,S} {22,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 *3 H u0 p0 c0 {1,S} + +C8H17O +multiplicity 2 +1 *1 O u1 p2 c0 {9,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *8 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *6 C u0 p0 c0 {5,S} {9,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +9 *4 C u0 p0 c0 {1,S} {6,S} {25,S} {26,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C8H17O-2 +multiplicity 2 +1 *2 O u0 p2 c0 {6,S} {26,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 *8 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {9,S} {16,S} {17,S} +6 *5 C u0 p0 c0 {1,S} {4,S} {18,S} {19,S} +7 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} +8 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} +9 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 *3 H u0 p0 c0 {1,S} + +C4H9-3 +multiplicity 2 +1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} + +C4H9-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C5H11-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *1 C u1 p0 c0 {1,S} {4,S} {16,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +C5H11-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} + +C3H5 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H5-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C5H7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 *1 C u1 p0 c0 {1,S} {4,D} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C5H7-2 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C6H9-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 *1 C u1 p0 c0 {1,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C4H7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H9-2 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H11-2 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C5H9-3 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H9-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H11-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C3H5-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C3H5-4 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C4H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H7-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H9-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C5H9-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {1,S} {4,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C6H11-5 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C6H11-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C5H9-7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H9-8 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C6H11-7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {1,S} {5,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C6H11-8 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {5,S} {6,S} {9,S} {14,S} +5 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C7H13-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C7H13-4 +multiplicity 2 +1 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C6H11-9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 *3 H u0 p0 c0 {5,S} + +C6H11-10 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {1,S} {6,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C7H13-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {6,S} {7,S} {12,S} {17,S} +6 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C8H15 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C8H15-2 +multiplicity 2 +1 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C5H11-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C5H11-6 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} + +C6H13-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *1 C u1 p0 c0 {2,S} {5,S} {19,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} + +C6H13-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} + +C3H5-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C3H5-6 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C4H7-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *1 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C4H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {4,D} {9,S} +4 *2 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H9-9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *1 C u1 p0 c0 {4,D} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C5H9-10 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 *2 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H7-6 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *1 C u1 p0 c0 {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +C4H7-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *4 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H9-11 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 *1 C u1 p0 c0 {3,S} {4,D} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} + +C5H9-12 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {13,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {12,S} +5 *4 C u0 p0 c0 {3,S} {4,D} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} + +C6H11-11 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *1 C u1 p0 c0 {4,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} + +C6H11-12 +multiplicity 2 +1 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {6,S} +5 *2 C u0 p0 c0 {3,S} {6,D} {16,S} +6 *4 C u0 p0 c0 {4,S} {5,D} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C4H7-8 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H7-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H9-13 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,D} {13,S} {14,S} +5 *1 C u1 p0 c0 {2,S} {4,D} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C5H9-14 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-13 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,D} {16,S} {17,S} +6 *1 C u1 p0 c0 {2,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C6H11-14 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 *3 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C5H9-15 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u1 p0 c0 {3,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H9-16 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u1 p0 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-15 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 *1 C u1 p0 c0 {4,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H11-16 +multiplicity 2 +1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {7,D} +6 *1 C u1 p0 c0 {4,S} {5,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {3,S} {4,S} {6,S} +6 *4 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C5H9-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-17 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {2,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H11-18 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {2,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-10 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C5H9-18 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {4,S} + +C5H9-19 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-19 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C6H11-20 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {4,S} {5,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C7H13-11 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C7H13-12 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C6H11-21 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C6H11-22 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-13 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C7H13-14 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {5,S} {6,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C8H15-3 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} +2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C8H15-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {5,S} {6,S} {7,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C7H13-15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 *3 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C7H13-16 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {3,S} {8,S} {19,S} {20,S} +7 C u0 p0 c0 {3,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C8H15-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +8 *1 C u1 p0 c0 {6,S} {7,S} {23,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C9H17 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +9 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C9H17-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +6 *4 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *1 C u1 p0 c0 {6,S} {7,S} {8,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +CH3O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3O2-2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {2,S} + +C2H5O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H5O2-2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {2,S} + +C3H7O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H7O2-2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {2,S} + +C4H9O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H9O2-2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} + +C5H11O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H11O2-2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {7,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +7 *1 C u1 p0 c0 {1,S} {3,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C3H7O2-3 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H7O2-4 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 H u0 p0 c0 {2,S} + +C2H5O2-3 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H5O2-4 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *1 C u1 p0 c0 {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {2,S} + +C3H7O2-5 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H7O2-6 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {2,S} + +C4H9O2-3 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H9O2-4 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} + +C3H7O2-7 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H7O2-8 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 *1 C u1 p0 c0 {3,S} {4,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {2,S} + +C4H9O2-5 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H9O2-6 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} + +C5H11O2-3 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C5H11O2-4 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +7 *1 C u1 p0 c0 {3,S} {6,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C4H9O2-7 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H9O2-8 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {2,S} + +C5H11O2-5 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C5H11O2-6 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 *3 H u0 p0 c0 {2,S} + +C6H13O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} + +C6H13O2-2 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {21,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 *1 C u1 p0 c0 {3,S} {6,S} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 *3 H u0 p0 c0 {2,S} + +C3H7O2-9 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H7O2-10 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {12,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {2,S} + +C4H9O2-9 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C4H9O2-10 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 *4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} + +C5H11O2-7 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C5H11O2-8 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 *1 C u1 p0 c0 {4,S} {16,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C4H9O2-11 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H9O2-12 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} + +C5H11O2-9 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H11O2-10 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 *1 C u1 p0 c0 {3,S} {16,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C4H9O2-13 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C4H9O2-14 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} + +C5H11O2-11 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C5H11O2-12 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C5H11O2-13 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H11O2-14 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *4 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 *3 H u0 p0 c0 {2,S} + +C4H9O2-15 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *1 O u1 p2 c0 {1,S} +3 *7 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 *2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {6,S} + +C4H9O2-16 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *7 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} + +C5H11O2-15 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 *6 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H11O2-16 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +5 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C6H13O2-3 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C6H13O2-4 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {21,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {8,S} {11,S} {12,S} +5 *7 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 *3 H u0 p0 c0 {2,S} + +C5H11O2-17 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *1 O u1 p2 c0 {1,S} +3 *8 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 *5 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +6 *6 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +7 *2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 *3 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H11O2-18 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {6,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +6 *8 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +7 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C6H13O2-5 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {7,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 *8 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *7 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 *2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +7 *6 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +8 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C6H13O2-6 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {6,S} +2 *2 O u0 p2 c0 {1,S} {21,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *4 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +6 *8 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +7 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +8 *1 C u1 p0 c0 {5,S} {7,S} {20,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 *3 H u0 p0 c0 {2,S} + +C7H15O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {7,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *8 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +7 *6 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +8 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +9 C u0 p0 c0 {3,S} {22,S} {23,S} {24,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C7H15O2-2 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {6,S} +2 *2 O u0 p2 c0 {1,S} {24,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {3,S} {9,S} {14,S} {15,S} +6 *8 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +9 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 *3 H u0 p0 c0 {2,S} + +CH3O3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 *4 O u0 p2 c0 {3,S} {4,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} + +CH3O3-2 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {6,S} +3 *2 O u0 p2 c0 {1,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} + +C2H5O3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {10,S} +2 *4 O u0 p2 c0 {3,S} {4,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +C2H5O3-2 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {10,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} + +C2H5O3-3 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 *1 O u1 p2 c0 {1,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 *5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +C2H5O3-4 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {10,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} + +C3H7O3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {13,S} +2 *4 O u0 p2 c0 {3,S} {5,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} + +C3H7O3-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {12,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} + +C3H7O3-3 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {13,S} +3 *1 O u1 p2 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} + +C3H7O3-4 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {12,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} + +C4H9O3 +multiplicity 2 +1 O u0 p2 c0 {5,S} {16,S} +2 *4 O u0 p2 c0 {3,S} {4,S} +3 *1 O u1 p2 c0 {2,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +C4H9O3-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,S} {15,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 *3 H u0 p0 c0 {3,S} + +C3H7O3-5 +multiplicity 2 +1 O u0 p2 c0 {5,S} {13,S} +2 *4 O u0 p2 c0 {3,S} {6,S} +3 *1 O u1 p2 c0 {2,S} +4 *5 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} + +C3H7O3-6 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,S} {12,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} + +C4H9O3-3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {16,S} +2 *4 O u0 p2 c0 {3,S} {6,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} + +C4H9O3-4 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {7,S} {15,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 *3 H u0 p0 c0 {3,S} + +C4H9O3-5 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {16,S} +3 *1 O u1 p2 c0 {1,S} +4 *6 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} + +C4H9O3-6 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,S} {15,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 *6 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 *3 H u0 p0 c0 {3,S} + +C5H11O3 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {19,S} +3 *1 O u1 p2 c0 {1,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +5 *6 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} +6 *5 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {2,S} + +C5H11O3-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {8,S} {18,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 *6 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {2,S} +19 *3 H u0 p0 c0 {3,S} + +C4H9O3-7 +multiplicity 2 +1 O u0 p2 c0 {7,S} {16,S} +2 *4 O u0 p2 c0 {3,S} {6,S} +3 *1 O u1 p2 c0 {2,S} +4 *7 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 *6 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +7 *2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C4H9O3-8 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {7,S} {15,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 *7 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 *3 H u0 p0 c0 {3,S} + +C5H11O3-3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {19,S} +2 *4 O u0 p2 c0 {3,S} {7,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 *6 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +8 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {1,S} + +C5H11O3-4 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {8,S} {18,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {11,S} {12,S} +6 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +7 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {2,S} +19 *3 H u0 p0 c0 {3,S} + +C5H11O3-5 +multiplicity 2 +1 O u0 p2 c0 {8,S} {19,S} +2 *4 O u0 p2 c0 {3,S} {7,S} +3 *1 O u1 p2 c0 {2,S} +4 *8 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +5 *7 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 *5 C u0 p0 c0 {4,S} {8,S} {11,S} {12,S} +7 *6 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +8 *2 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {1,S} + +C5H11O3-6 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {8,S} {18,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 *7 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {4,S} {8,S} {13,S} {14,S} +7 *8 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +8 *1 C u1 p0 c0 {2,S} {6,S} {17,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {2,S} +19 *3 H u0 p0 c0 {3,S} + +C6H13O3 +multiplicity 2 +1 O u0 p2 c0 {4,S} {22,S} +2 *4 O u0 p2 c0 {3,S} {8,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 *8 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *7 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 *6 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} +9 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +10 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {1,S} + +C6H13O3-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {9,S} {21,S} +3 *2 O u0 p2 c0 {1,S} {22,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 *7 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {4,S} {9,S} {14,S} {15,S} +7 *8 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +8 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} +9 *1 C u1 p0 c0 {2,S} {6,S} {8,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {2,S} +22 *3 H u0 p0 c0 {3,S} + +C5H7-3 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {8,S} +4 *1 C u1 p0 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H7-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *4 C u0 p0 c0 {2,D} {5,S} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 *1 C u1 p0 c0 {3,S} {4,D} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C5H7-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {7,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {12,S} +5 *2 C u0 p0 c0 {2,D} {9,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} + +C5H7-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *6 C u0 p0 c0 {2,D} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *1 C u1 p0 c0 {4,D} {12,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C5H7-7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 *4 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H7-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {4,D} {5,S} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *1 C u1 p0 c0 {2,D} {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H7O +multiplicity 2 +1 *1 O u1 p2 c0 {5,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *4 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C4H7O-2 +multiplicity 2 +1 *2 O u0 p2 c0 {5,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {1,S} + +C4H7O-3 +multiplicity 2 +1 *1 O u1 p2 c0 {3,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {2,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {5,S} + +C4H7O-4 +multiplicity 2 +1 *2 O u0 p2 c0 {3,S} {11,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 *1 C u1 p0 c0 {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} + +C2H5O4 +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {11,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} + +C2H5O4-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 *2 O u0 p2 c0 {1,S} {10,S} +4 O u0 p2 c0 {2,S} {11,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 *1 C u1 p0 c0 {2,S} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C3H7O4 +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {14,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} + +C3H7O4-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {7,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 O u0 p2 c0 {2,S} {14,S} +5 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} + +C3H7O4-3 +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 *4 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {14,S} +4 *1 O u1 p2 c0 {2,S} +5 *5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} + +C3H7O4-4 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {7,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 O u0 p2 c0 {2,S} {14,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} + +C4H9O4 +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {17,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 *5 C u0 p0 c0 {2,S} {5,S} {7,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +C4H9O4-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +C3H7O4-5 +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 *4 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {14,S} +4 *1 O u1 p2 c0 {2,S} +5 *5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +7 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} + +C3H7O4-6 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 O u0 p2 c0 {2,S} {14,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} + +C4H9O4-3 +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 *4 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {17,S} +4 *1 O u1 p2 c0 {2,S} +5 *6 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +C4H9O4-4 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 *6 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {8,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *1 C u1 p0 c0 {2,S} {6,S} {15,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +C5H11O4 +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 *4 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {20,S} +4 *1 O u1 p2 c0 {2,S} +5 *5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +7 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {3,S} + +C5H11O4-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 O u0 p2 c0 {2,S} {20,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {5,S} {18,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 *3 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} + +C4H9O4-5 +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {17,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 *6 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +C4H9O4-6 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {8,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +C5H11O4-3 +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {20,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {8,S} {11,S} +7 *5 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +9 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {3,S} + +C5H11O4-4 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 O u0 p2 c0 {2,S} {20,S} +5 *6 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 C u0 p0 c0 {9,S} {16,S} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,S} {6,S} {8,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 *3 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} + +C4H9O4-7 +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 *4 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {1,S} {17,S} +4 *1 O u1 p2 c0 {2,S} +5 *7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *2 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +8 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +C4H9O4-8 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 *6 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {8,S} {11,S} {12,S} +7 *7 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +8 *1 C u1 p0 c0 {2,S} {6,S} {15,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +C5H11O4-5 +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 *4 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {20,S} +4 *1 O u1 p2 c0 {2,S} +5 *6 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +8 *2 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +9 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {3,S} + +C5H11O4-6 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 O u0 p2 c0 {2,S} {20,S} +5 *7 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {6,S} {9,S} {13,S} {14,S} +8 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {7,S} {18,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 *3 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} + +C5H11O-7 +multiplicity 2 +1 *4 O u0 p2 c0 {4,S} {6,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 *6 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C5H11O-8 +multiplicity 2 +1 *5 O u0 p2 c0 {4,S} {5,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 *7 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H13O-7 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {7,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +3 *7 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 *2 C u0 p0 c0 {4,S} {13,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {1,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C6H13O-8 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {6,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C5H11O4-7 +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 *4 O u0 p2 c0 {4,S} {9,S} +3 O u0 p2 c0 {1,S} {20,S} +4 *1 O u1 p2 c0 {2,S} +5 *8 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +6 *7 C u0 p0 c0 {5,S} {9,S} {12,S} {13,S} +7 *5 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +8 *2 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +9 *6 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {3,S} + +C5H11O4-8 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 O u0 p2 c0 {2,S} {20,S} +5 *6 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +6 *7 C u0 p0 c0 {5,S} {8,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {9,S} {14,S} {15,S} +8 *8 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {7,S} {18,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 *3 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} + +C6H13O-9 +multiplicity 2 +1 *4 O u0 p2 c0 {5,S} {7,S} +2 *8 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +5 *6 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {1,S} {19,S} {20,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C6H13O-10 +multiplicity 2 +1 *5 O u0 p2 c0 {5,S} {6,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 *8 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +CH3S +multiplicity 2 +1 *2 S u0 p2 c0 {2,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} + +CH3S-2 +multiplicity 2 +1 *1 S u1 p2 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} + +C2H5S +multiplicity 2 +1 *2 S u0 p2 c0 {2,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {1,S} + +C2H5S-2 +multiplicity 2 +1 *1 S u1 p2 c0 {2,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} + +CH3S2 +multiplicity 2 +1 *4 S u0 p2 c0 {2,S} {3,S} +2 *2 S u0 p2 c0 {1,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {2,S} + +CH3S2-2 +multiplicity 2 +1 *4 S u0 p2 c0 {2,S} {3,S} +2 *1 S u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {3,S} + +C3H7S +multiplicity 2 +1 *2 S u0 p2 c0 {3,S} {11,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {1,S} + +C3H7S-2 +multiplicity 2 +1 *1 S u1 p2 c0 {3,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {4,S} + +C4H9S +multiplicity 2 +1 *2 S u0 p2 c0 {4,S} {14,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 *3 H u0 p0 c0 {1,S} + +C4H9S-2 +multiplicity 2 +1 *1 S u1 p2 c0 {4,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 *3 H u0 p0 c0 {5,S} + +C5H11S +multiplicity 2 +1 *5 S u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {17,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C5H11S-2 +multiplicity 2 +1 *4 S u0 p2 c0 {3,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {1,S} {5,S} {17,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C6H13S +multiplicity 2 +1 *5 S u0 p2 c0 {3,S} {4,S} +2 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {2,S} {6,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C6H13S-2 +multiplicity 2 +1 *4 S u0 p2 c0 {4,S} {7,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {1,S} {6,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C5H11S-3 +multiplicity 2 +1 S u0 p2 c0 {4,S} {17,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} + +C5H11S-4 +multiplicity 2 +1 S u0 p2 c0 {6,S} {17,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {1,S} {4,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} + +C6H13S-3 +multiplicity 2 +1 S u0 p2 c0 {5,S} {20,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {19,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {1,S} + +C6H13S-4 +multiplicity 2 +1 S u0 p2 c0 {7,S} {20,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {1,S} {5,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {1,S} + +CH3OS +multiplicity 2 +1 *2 S u0 p2 c0 {3,S} {6,S} +2 *1 O u1 p2 c0 {3,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} + +C3H7O-3 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {1,S} + +C3H7O-4 +multiplicity 2 +1 *1 O u1 p2 c0 {3,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H7S +multiplicity 2 +1 *2 S u0 p2 c0 {5,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {1,S} + +C4H7S-2 +multiplicity 2 +1 *1 S u1 p2 c0 {5,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *4 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C4H9O-5 +multiplicity 2 +1 O u0 p2 c0 {5,S} {14,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C4H9O-6 +multiplicity 2 +1 O u0 p2 c0 {4,S} {14,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C2H5O +multiplicity 2 +1 *2 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {1,S} + +C2H5O-2 +multiplicity 2 +1 *1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} + +C3H7O-5 +multiplicity 2 +1 *1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C3H7O-6 +multiplicity 2 +1 *2 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {1,S} + +C4H9O-7 +multiplicity 2 +1 *1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H9O-8 +multiplicity 2 +1 *2 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 *3 H u0 p0 c0 {1,S} + +C4H9-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C6H11-23 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {2,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {3,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 *3 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H11 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 *5 C u0 p0 c0 {2,S} {3,D} {15,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H13-18 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {17,S} +6 C u0 p0 c0 {3,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-19 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {3,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-7 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {4,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C7H13-20 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *5 C u0 p0 c0 {2,S} {7,D} {19,S} +6 *1 C u1 p0 c0 {4,S} {7,S} {18,S} +7 *4 C u0 p0 c0 {5,D} {6,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} + +C7H13-21 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {7,S} {18,S} +6 *5 C u0 p0 c0 {2,S} {7,D} {19,S} +7 *4 C u0 p0 c0 {5,S} {6,D} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C7H15 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {22,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} + +C3H5O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C3H5O2-2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {2,S} + +C3H5O2-3 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C3H5O2-4 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 *1 C u1 p0 c0 {3,S} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} + +C3H7O-7 +multiplicity 2 +1 O u0 p2 c0 {3,S} {11,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C3H7O-8 +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C3H7O-9 +multiplicity 2 +1 O u0 p2 c0 {3,S} {11,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C3H7O-10 +multiplicity 2 +1 O u0 p2 c0 {4,S} {11,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C3H7O-11 +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C3H7O-12 +multiplicity 2 +1 O u0 p2 c0 {4,S} {11,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C4H9O-9 +multiplicity 2 +1 *1 O u1 p2 c0 {5,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *4 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H9O-10 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {1,S} + +CH3O +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} + +CH3O-2 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} + +C2H5O-3 +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C2H5O-4 +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C7H11-2 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {3,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-3 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {8,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {5,D} {14,S} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 C u0 p0 c0 {3,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 37d92af73f..0bb2843418 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -18,12 +18,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'J. W. Allen'", "'C. F. Goldsmith'", "'W. H. Green'"], + authors = [""'J. W. Allen'"", ""'C. F. Goldsmith'"", ""'W. H. Green'""], title = 'Automatic Estimation of Pressure-Dependent Rate Coefficients', - journal = "'Phys. Chem. Chem. Phys.'", - volume = "'14'", - pages = """'1131-1155'""", - year = "'2012'", + journal = ""'Phys. Chem. Chem. Phys.'"", + volume = ""'14'"", + pages = ""'1131-1155'"", + year = ""'2012'"", ), referenceType = "theory", rank = 10, @@ -48,12 +48,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'E. E. Dames'", "'W. H. Green'"], + authors = [""'E. E. Dames'"", ""'W. H. Green'""], title = 'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', - journal = "'Intl. J. Chem. Kin.'", - volume = "'48(9)'", - pages = """'544-555'""", - year = "'2016'", + journal = ""'Intl. J. Chem. Kin.'"", + volume = ""'48(9)'"", + pages = ""'544-555'"", + year = ""'2016'"", ), referenceType = "theory", rank = 10, @@ -78,12 +78,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'E. E. Dames'", "'W. H. Green'"], + authors = [""'E. E. Dames'"", ""'W. H. Green'""], title = 'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', - journal = "'Intl. J. Chem. Kin.'", - volume = "'48(9)'", - pages = """'544-555'""", - year = "'2016'", + journal = ""'Intl. J. Chem. Kin.'"", + volume = ""'48(9)'"", + pages = ""'544-555'"", + year = ""'2016'"", ), referenceType = "theory", rank = 10, @@ -486,12 +486,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.107e+09, 's^-1'), n=0.879, Ea=(22.386, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -728,12 +728,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.169e+11, 's^-1'), n=0.707, Ea=(27.741, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -1178,12 +1178,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.72e+06, 's^-1'), n=1.99, Ea=(27.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1203,12 +1203,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(25000, 's^-1'), n=2.28, Ea=(28.5, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1228,12 +1228,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(42200, 's^-1'), n=1.93, Ea=(13.5, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1253,12 +1253,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(15400, 's^-1'), n=1.87, Ea=(7.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1278,12 +1278,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1160, 's^-1'), n=1.94, Ea=(6.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1303,12 +1303,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(32400, 's^-1'), n=2.04, Ea=(19.7, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1328,12 +1328,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(6900, 's^-1'), n=1.98, Ea=(10.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1353,12 +1353,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(312, 's^-1'), n=2.1, Ea=(10.7, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1378,12 +1378,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(121000, 's^-1'), n=1.9, Ea=(13.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1404,12 +1404,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(8010, 's^-1'), n=1.94, Ea=(13.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1430,12 +1430,12 @@ degeneracy = 4.0, kinetics = Arrhenius(A=(20800, 's^-1'), n=2.49, Ea=(43.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1455,12 +1455,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(256000, 's^-1'), n=2, Ea=(28.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1480,12 +1480,12 @@ degeneracy = 4.0, kinetics = Arrhenius(A=(4.44e+06, 's^-1'), n=1.64, Ea=(24, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1505,12 +1505,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(235500, 's^-1'), n=2.44, Ea=(51.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1530,12 +1530,12 @@ degeneracy = 4.0, kinetics = Arrhenius(A=(103200, 's^-1'), n=2.04, Ea=(25.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1555,12 +1555,12 @@ degeneracy = 4.0, kinetics = Arrhenius(A=(18840, 's^-1'), n=1.93, Ea=(16.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1580,12 +1580,12 @@ degeneracy = 4.0, kinetics = Arrhenius(A=(113.6, 's^-1'), n=2.07, Ea=(15.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1605,12 +1605,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(800000, 's^-1'), n=1.81, Ea=(35.8, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1630,12 +1630,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(252000, 's^-1'), n=1.85, Ea=(21.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1655,12 +1655,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(10940, 's^-1'), n=1.94, Ea=(20.9, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1680,12 +1680,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(63300, 's^-1'), n=1.92, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1705,12 +1705,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(7.05e+06, 's^-1'), n=1.81, Ea=(37.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1730,12 +1730,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(6.48e+07, 's^-1'), n=1.57, Ea=(35.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1755,12 +1755,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(88500, 's^-1'), n=2.17, Ea=(35.4, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1780,12 +1780,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.064e+06, 's^-1'), n=1.93, Ea=(33.8, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1805,12 +1805,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(114000, 's^-1'), n=1.74, Ea=(19.8, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1830,12 +1830,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(754000, 's^-1'), n=1.63, Ea=(17.9, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1855,12 +1855,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(68850, 's^-1'), n=1.68, Ea=(12.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1880,12 +1880,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(262000, 's^-1'), n=1.62, Ea=(11.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1905,12 +1905,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(3690, 's^-1'), n=1.79, Ea=(11.9, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1930,12 +1930,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(25800, 's^-1'), n=1.67, Ea=(10.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1955,12 +1955,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(64.2, 's^-1'), n=2.1, Ea=(15.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1980,12 +1980,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1062, 's^-1'), n=1.81, Ea=(13.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "'Chemphyschem'", - volume = "'16'", - pages = """'2635-2645'""", - year = "'2015'", + journal = ""'Chemphyschem'"", + volume = ""'16'"", + pages = ""'2635-2645'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -2018,12 +2018,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(3.992e-05, 's^-1'), n=4.805, Ea=(56.041, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -2039,12 +2039,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(606700, 's^-1'), n=2.347, Ea=(51.259, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -2060,12 +2060,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(5.471e+06, 's^-1'), n=1.841, Ea=(29.797, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -2081,12 +2081,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(481900, 's^-1'), n=2.375, Ea=(40.143, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -2102,12 +2102,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(0.005931, 's^-1'), n=4.271, Ea=(56.912, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -2123,12 +2123,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.63e+08, 's^-1'), n=1.73, Ea=(49.649, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -2144,12 +2144,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(5.11e+06, 's^-1'), n=1.95, Ea=(42.693, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -2165,12 +2165,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(2.189e+07, 's^-1'), n=1.951, Ea=(50.732, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -2186,12 +2186,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(74200, 's^-1'), n=2.23, Ea=(10.59, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = "'The Journal of Physical Chemistry A'", - volume = "'114 (6)'", - pages = """'2275-2283'""", - year = "'2010'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'114 (6)'"", + pages = ""'2275-2283'"", + year = ""'2010'"", ), referenceType = "theory", rank = 4, @@ -2207,12 +2207,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(11700, 's^-1'), n=2.78, Ea=(62.71, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = "'The Journal of Physical Chemistry A'", - volume = "'114 (6)'", - pages = """'2275-2283'""", - year = "'2010'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'114 (6)'"", + pages = ""'2275-2283'"", + year = ""'2010'"", ), referenceType = "theory", rank = 4, @@ -2228,12 +2228,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.48e+06, 's^-1'), n=1.85, Ea=(26.83, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = "'The Journal of Physical Chemistry A'", - volume = "'114 (6)'", - pages = """'2275-2283'""", - year = "'2010'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'114 (6)'"", + pages = ""'2275-2283'"", + year = ""'2010'"", ), referenceType = "theory", rank = 4, @@ -2243,3 +2243,4835 @@ """, ) +entry( + index = 129, + label = "C3H7 <=> C3H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.918e+09, 's^-1'), + n = 1.39, + Ea = (166.105, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + longDesc = +u""" +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked by Paul Green. + +Converted to training reaction from rate rule: R2H_S;C_rad_out_single;Cs_H_out_1H +""", +) + +entry( + index = 130, + label = "C4H9 <=> C4H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.76e+09, 's^-1'), + n = 0.76, + Ea = (145.185, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + longDesc = +u""" +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked By Paul Green. + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_single;Cs_H_out_1H +""", +) + +entry( + index = 131, + label = "C5H11 <=> C5H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.22e+09, 's^-1'), + n = 0.13, + Ea = (86.6088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + longDesc = +u""" +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked By Paul Green. + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R4H_SSS;C_rad_out_single;Cs_H_out_1H +""", +) + +entry( + index = 132, + label = "C6H13 <=> C6H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.86e+10, 's^-1'), + n = 0.58, + Ea = (109.579, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + longDesc = +u""" +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. + +NEEDS TO BE CHECKED + +Converted to training reaction from rate rule: R4H_SSS;C_rad_out_single;Cs_H_out_noH +""", +) + +entry( + index = 133, + label = "CCCCC[CH2]-1 <=> C6H13-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.36e+10, 's^-1'), + n = -0.66, + Ea = (59.7475, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + longDesc = +u""" +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked by Paul Green + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R5H_SSSS;C_rad_out_single;Cs_H_out_1H +""", +) + +entry( + index = 134, + label = "C3H7O <=> C3H7O-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (3e+11, 's^-1'), + n = 0, + Ea = (123.01, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + +Converted to training reaction from rate rule: R4H_SSS;O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 135, + label = "C4H9O <=> C4H9O-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2e+11, 's^-1'), + n = 0, + Ea = (112.34, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + +Converted to training reaction from rate rule: R4H_SSS;O_rad_out;Cs_H_out_1H +""", +) + +entry( + index = 136, + label = "C5H11O <=> C5H11O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 's^-1'), + n = 0, + Ea = (100.834, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + +Converted to training reaction from rate rule: R4H_SSS;O_rad_out;Cs_H_out_noH +""", +) + +entry( + index = 137, + label = "C4H9O-3 <=> C4H9O-4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (3.75e+10, 's^-1'), + n = 0, + Ea = (102.09, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + +Converted to training reaction from rate rule: R5H_SSSS;O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 138, + label = "C5H11O-3 <=> C5H11O-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.5e+10, 's^-1'), + n = 0, + Ea = (87.2364, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + +Converted to training reaction from rate rule: R5H_SSSS;O_rad_out;Cs_H_out_1H +""", +) + +entry( + index = 139, + label = "C6H13O <=> C6H13O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.25e+10, 's^-1'), + n = 0, + Ea = (79.9144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + +Converted to training reaction from rate rule: R5H_SSSS;O_rad_out;Cs_H_out_noH +""", +) + +entry( + index = 140, + label = "C5H11O-5 <=> C5H11O-6", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4.68e+09, 's^-1'), + n = 0, + Ea = (93.5124, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + +Converted to training reaction from rate rule: R6H_SSSSS;O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 141, + label = "C6H13O-3 <=> C6H13O-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.12e+09, 's^-1'), + n = 0, + Ea = (79.7052, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + +Converted to training reaction from rate rule: R6H_SSSSS;O_rad_out;Cs_H_out_1H +""", +) + +entry( + index = 142, + label = "C7H15O <=> C7H15O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.56e+09, 's^-1'), + n = 0, + Ea = (71.3372, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + +Converted to training reaction from rate rule: R6H_SSSSS;O_rad_out;Cs_H_out_noH +""", +) + +entry( + index = 143, + label = "C6H13O-5 <=> C6H13O-6", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (5.85e+08, 's^-1'), + n = 0, + Ea = (106.901, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + +Converted to training reaction from rate rule: R7H;O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 144, + label = "C7H15O-3 <=> C7H15O-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.9e+08, 's^-1'), + n = 0, + Ea = (106.901, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + +Converted to training reaction from rate rule: R7H;O_rad_out;Cs_H_out_1H +""", +) + +entry( + index = 145, + label = "C8H17O <=> C8H17O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.95e+08, 's^-1'), + n = 0, + Ea = (106.901, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimstion in his reaction type 12 RO2 isomerization. + +Converted to training reaction from rate rule: R7H;O_rad_out;Cs_H_out_noH +""", +) + +entry( + index = 146, + label = "C3H7-2 <=> C3H7", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (4.86e+09, 's^-1'), + n = 1.32, + Ea = (168.615, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H +""", +) + +entry( + index = 147, + label = "C3H7 <=> C3H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (718000, 's^-1'), + n = 2.05, + Ea = (151.879, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""JWA CCSD(T)-F12/cc-pVTZ-F12 with 1d-HR""", + longDesc = +u""" +Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 148, + label = "C4H9-3 <=> C4H9-4", + degeneracy = 9.0, + kinetics = Arrhenius( + A = (7.308e+08, 's^-1'), + n = 1.66, + Ea = (169.87, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2;Cs_H_out_2H +""", +) + +entry( + index = 149, + label = "C4H9-4 <=> C4H9-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.04e+10, 's^-1'), + n = 0.64, + Ea = (141.838, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_Cs2 +""", +) + +entry( + index = 150, + label = "C5H11-3 <=> C5H11-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.25e+10, 's^-1'), + n = 0.6, + Ea = (154.39, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +""", +) + +entry( + index = 151, + label = "C5H11-4 <=> C5H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.24e+09, 's^-1'), + n = 1.19, + Ea = (163.176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 152, + label = "C3H5 <=> C3H5-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (7.32e+09, 's^-1'), + n = 1.12, + Ea = (172.799, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;Cd_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 153, + label = "C3H5-2 <=> C3H5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.36e+11, 's^-1'), + n = 0.63, + Ea = (260.245, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cd_H_out_doubleC +""", +) + +entry( + index = 154, + label = "C5H7 <=> C5H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.448e+10, 's^-1'), + n = 0.82, + Ea = (156.9, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;Cd_rad_out;Cs_H_out_H/OneDe +""", +) + +entry( + index = 155, + label = "C5H7-2 <=> C5H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.876e+11, 's^-1'), + n = 0.71, + Ea = (262.755, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC +""", +) + +entry( + index = 156, + label = "C6H9-7 <=> C6H9-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.06e+09, 's^-1'), + n = 1.31, + Ea = (263.174, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC +""", +) + +entry( + index = 157, + label = "C4H7 <=> C:CC[CH2]", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (6.18e+09, 's^-1'), + n = 1.22, + Ea = (199.995, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H +""", +) + +entry( + index = 158, + label = "C:CC[CH2] <=> C4H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.82e+08, 's^-1'), + n = 1.28, + Ea = (116.734, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe +""", +) + +entry( + index = 159, + label = "C5H9 <=> C5H9-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.9e+10, 's^-1'), + n = 0.75, + Ea = (190.79, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 160, + label = "C5H9-2 <=> C5H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.682e+10, 's^-1'), + n = 0.35, + Ea = (125.102, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe +""", +) + +entry( + index = 161, + label = "C6H11 <=> C6H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.01e+12, 's^-1'), + n = 0.33, + Ea = (176.983, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/OneDe;Cs_H_out_Cs2 +""", +) + +entry( + index = 162, + label = "C6H11-2 <=> C6H11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.94e+08, 's^-1'), + n = 1.27, + Ea = (125.938, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2;Cs_H_out_H/OneDe +""", +) + +entry( + index = 163, + label = "C5H9-3 <=> C5H9-4", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (4.614e+09, 's^-1'), + n = 1.31, + Ea = (203.342, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H +""", +) + +entry( + index = 164, + label = "C6H11-3 <=> C6H11-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.26e+10, 's^-1'), + n = 0.77, + Ea = (192.464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 165, + label = "C7H13 <=> C7H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.62e+13, 's^-1'), + n = -0.14, + Ea = (184.096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_Cs2 +""", +) + +entry( + index = 166, + label = "C3H5-3 <=> C3H5-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.24e+11, 's^-1'), + n = 0.73, + Ea = (177.402, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd +""", +) + +entry( + index = 167, + label = "C3H5-4 <=> C3H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.24e+11, 's^-1'), + n = 0.8, + Ea = (198.74, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH +""", +) + +entry( + index = 168, + label = "C4H7-2 <=> C4H7-3", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.374e+10, 's^-1'), + n = 1.08, + Ea = (169.034, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H +""", +) + +entry( + index = 169, + label = "C4H7-3 <=> C4H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.14e+10, 's^-1'), + n = 0.81, + Ea = (192.882, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 +""", +) + +entry( + index = 170, + label = "C5H9-5 <=> C5H9-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.266e+11, 's^-1'), + n = 0.65, + Ea = (161.921, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 171, + label = "C5H9-6 <=> C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.74e+09, 's^-1'), + n = 0.98, + Ea = (194.974, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 +""", +) + +entry( + index = 172, + label = "C6H11-5 <=> C6H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.9e+11, 's^-1'), + n = 0.36, + Ea = (149.787, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_Cs2 +""", +) + +entry( + index = 173, + label = "C6H11-6 <=> C6H11-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.44e+08, 's^-1'), + n = 1.39, + Ea = (197.485, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2_cy3 +""", +) + +entry( + index = 174, + label = "C5H9-7 <=> C5H9-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.75e+09, 's^-1'), + n = 0.98, + Ea = (153.134, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 +""", +) + +entry( + index = 175, + label = "C5H9-8 <=> C5H9-7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.232e+09, 's^-1'), + n = 1.2, + Ea = (174.473, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H +""", +) + +entry( + index = 176, + label = "C6H11-7 <=> C6H11-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.64e+09, 's^-1'), + n = 1, + Ea = (162.339, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 +""", +) + +entry( + index = 177, + label = "C6H11-8 <=> C6H11-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.312e+10, 's^-1'), + n = 0.81, + Ea = (166.105, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 178, + label = "C7H13-3 <=> C7H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.31e+08, 's^-1'), + n = 1.21, + Ea = (162.758, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2_cy4 +""", +) + +entry( + index = 179, + label = "C7H13-4 <=> C7H13-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.86e+10, 's^-1'), + n = 0.58, + Ea = (159.829, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_Cs2 +""", +) + +entry( + index = 180, + label = "C6H11-9 <=> C6H11-10", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (3.21e+09, 's^-1'), + n = 1.19, + Ea = (179.075, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H +""", +) + +entry( + index = 181, + label = "C6H11-10 <=> C6H11-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.35e+09, 's^-1'), + n = 0.99, + Ea = (141.001, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 +""", +) + +entry( + index = 182, + label = "C7H13-5 <=> C7H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.29e+09, 's^-1'), + n = 0.89, + Ea = (152.298, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 +""", +) + +entry( + index = 183, + label = "C7H13-6 <=> C7H13-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.16e+10, 's^-1'), + n = 0.81, + Ea = (172.381, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 184, + label = "C8H15 <=> C8H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.48e+07, 's^-1'), + n = 1.45, + Ea = (156.482, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2_cy5 +""", +) + +entry( + index = 185, + label = "C8H15-2 <=> C8H15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.24e+11, 's^-1'), + n = 1.47, + Ea = (166.523, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_Cs2 +""", +) + +entry( + index = 186, + label = "C4H9 <=> C4H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.9e+09, 's^-1'), + n = 0.82, + Ea = (146.858, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 187, + label = "C4H9-2 <=> C4H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.19e+08, 's^-1'), + n = 1.32, + Ea = (161.502, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H +""", +) + +entry( + index = 188, + label = "C5H11-5 <=> C5H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.25e+10, 's^-1'), + n = 0.66, + Ea = (137.654, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_Cs2 +""", +) + +entry( + index = 189, + label = "C5H11-6 <=> C5H11-5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.167e+07, 's^-1'), + n = 1.77, + Ea = (158.574, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_2H +""", +) + +entry( + index = 190, + label = "C6H13-4 <=> C6H13-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.27e+09, 's^-1'), + n = 0.66, + Ea = (144.766, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +""", +) + +entry( + index = 191, + label = "C6H13-5 <=> C6H13-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.42e+07, 's^-1'), + n = 1.41, + Ea = (151.042, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 192, + label = "C3H5-5 <=> C3H5-6", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.53e+10, 's^-1'), + n = 0.97, + Ea = (157.737, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H +""", +) + +entry( + index = 193, + label = "C3H5-6 <=> C3H5-5", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (19040, 's^-1'), + n = 2.82, + Ea = (238.906, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""calculated BMK/cbsb7 Aaron Vandeputte""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SD;C_rad_out_2H;Cd_H_out_singleH +""", +) + +entry( + index = 194, + label = "C4H7-4 <=> C4H7-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.846e+10, 's^-1'), + n = 0.74, + Ea = (145.185, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 195, + label = "C4H7-5 <=> C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.32e+10, 's^-1'), + n = 0.77, + Ea = (268.194, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH +""", +) + +entry( + index = 196, + label = "C5H9-9 <=> C5H9-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.04e+10, 's^-1'), + n = 0.59, + Ea = (135.98, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_DS;Cd_rad_out_singleH;Cs_H_out_Cs2 +""", +) + +entry( + index = 197, + label = "C5H9-10 <=> C5H9-9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.706e+09, 's^-1'), + n = 1.27, + Ea = (267.358, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SD;C_rad_out_Cs2;Cd_H_out_singleH +""", +) + +entry( + index = 198, + label = "C4H7-6 <=> C4H7-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.58e+09, 's^-1'), + n = 1.08, + Ea = (161.921, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H +""", +) + +entry( + index = 199, + label = "C4H7-7 <=> C4H7-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.91e+11, 's^-1'), + n = 0.63, + Ea = (255.224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SD;C_rad_out_2H;Cd_H_out_singleNd +""", +) + +entry( + index = 200, + label = "C5H9-11 <=> C5H9-12", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.182e+10, 's^-1'), + n = 0.86, + Ea = (149.369, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 201, + label = "C5H9-12 <=> C5H9-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.92e+10, 's^-1'), + n = 0.83, + Ea = (257.734, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd +""", +) + +entry( + index = 202, + label = "C6H11-11 <=> C6H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.05e+09, 's^-1'), + n = 0.86, + Ea = (139.746, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_DS;Cd_rad_out_singleNd;Cs_H_out_Cs2 +""", +) + +entry( + index = 203, + label = "C6H11-12 <=> C6H11-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.05e+10, 's^-1'), + n = 0.79, + Ea = (255.224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SD;C_rad_out_Cs2;Cd_H_out_singleNd +""", +) + +entry( + index = 204, + label = "C4H7-8 <=> C4H7-9", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.304e+09, 's^-1'), + n = 1.24, + Ea = (151.879, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;Cd_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 205, + label = "C4H7-9 <=> C4H7-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.24e+08, 's^-1'), + n = 1.14, + Ea = (172.799, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cd_H_out_doubleC +""", +) + +entry( + index = 206, + label = "C5H9-13 <=> C5H9-14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.32e+09, 's^-1'), + n = 0.99, + Ea = (141.419, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;Cd_rad_out;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 207, + label = "C5H9-14 <=> C5H9-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.37e+07, 's^-1'), + n = 1.41, + Ea = (177.82, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC +""", +) + +entry( + index = 208, + label = "C6H11-13 <=> C6H11-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.1e+10, 's^-1'), + n = 0.78, + Ea = (132.633, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;Cd_rad_out;Cs_H_out_Cs2 +""", +) + +entry( + index = 209, + label = "C6H11-14 <=> C6H11-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.5e+06, 's^-1'), + n = 1.68, + Ea = (176.983, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cd_H_out_doubleC +""", +) + +entry( + index = 210, + label = "C5H9-15 <=> C5H9-16", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.68e+11, 's^-1'), + n = 0.82, + Ea = (205.853, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 211, + label = "C5H9-16 <=> C5H9-15", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.692e+09, 's^-1'), + n = 1.47, + Ea = (223.007, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H +""", +) + +entry( + index = 212, + label = "C6H11-15 <=> C6H11-16", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.86e+11, 's^-1'), + n = 0.65, + Ea = (198.74, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_Cs2 +""", +) + +entry( + index = 213, + label = "C6H11-16 <=> C6H11-15", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.136e+08, 's^-1'), + n = 1.72, + Ea = (216.731, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_2H +""", +) + +entry( + index = 214, + label = "C7H13-7 <=> C7H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.46e+10, 's^-1'), + n = 0.76, + Ea = (199.577, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +""", +) + +entry( + index = 215, + label = "C7H13-8 <=> C7H13-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.228e+11, 's^-1'), + n = 0.8, + Ea = (201.25, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 216, + label = "C5H9-17 <=> C:CCC[CH2]", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.14e+10, 's^-1'), + n = 0.99, + Ea = (203.761, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H +""", +) + +entry( + index = 217, + label = "C:CCC[CH2] <=> C5H9-17", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.32e+08, 's^-1'), + n = 1.1, + Ea = (123.01, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe +""", +) + +entry( + index = 218, + label = "C6H11-17 <=> C6H11-18", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.354e+10, 's^-1'), + n = 0.74, + Ea = (192.882, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 219, + label = "C6H11-18 <=> C6H11-17", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.82e+09, 's^-1'), + n = 0.73, + Ea = (127.612, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe +""", +) + +entry( + index = 220, + label = "C7H13-9 <=> C7H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.06e+10, 's^-1'), + n = 0.44, + Ea = (182.422, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/OneDe;Cs_H_out_Cs2 +""", +) + +entry( + index = 221, + label = "C7H13-10 <=> C7H13-9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.28e+07, 's^-1'), + n = 1.56, + Ea = (126.775, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_H/OneDe +""", +) + +entry( + index = 222, + label = "C5H9-18 <=> C5H9-19", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (5.34e+09, 's^-1'), + n = 1.04, + Ea = (151.879, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H +""", +) + +entry( + index = 223, + label = "C5H9-19 <=> C5H9-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.72e+09, 's^-1'), + n = 0.78, + Ea = (164.431, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 +""", +) + +entry( + index = 224, + label = "C6H11-19 <=> C6H11-20", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.78e+09, 's^-1'), + n = 0.77, + Ea = (141.419, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 225, + label = "C6H11-20 <=> C6H11-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.73e+08, 's^-1'), + n = 1.14, + Ea = (169.034, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 +""", +) + +entry( + index = 226, + label = "C7H13-11 <=> C7H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.08e+10, 's^-1'), + n = 0.36, + Ea = (133.051, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_Cs2 +""", +) + +entry( + index = 227, + label = "C7H13-12 <=> C7H13-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.86e+06, 's^-1'), + n = 1.65, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2_cy3 +""", +) + +entry( + index = 228, + label = "C6H11-21 <=> C6H11-22", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (3.24e+08, 's^-1'), + n = 1.25, + Ea = (165.686, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H +""", +) + +entry( + index = 229, + label = "C6H11-22 <=> C6H11-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.09e+09, 's^-1'), + n = 0.84, + Ea = (144.348, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 +""", +) + +entry( + index = 230, + label = "C7H13-13 <=> C7H13-14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.1e+08, 's^-1'), + n = 0.99, + Ea = (156.9, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 231, + label = "C7H13-14 <=> C7H13-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.69e+08, 's^-1'), + n = 0.97, + Ea = (150.206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 +""", +) + +entry( + index = 232, + label = "C8H15-3 <=> C8H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.2e+09, 's^-1'), + n = 0.54, + Ea = (148.532, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_Cs2 +""", +) + +entry( + index = 233, + label = "C8H15-4 <=> C8H15-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.49e+07, 's^-1'), + n = 1.38, + Ea = (148.114, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2_cy4 +""", +) + +entry( + index = 234, + label = "C7H13-15 <=> C7H13-16", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (9.42e+08, 's^-1'), + n = 1.26, + Ea = (171.962, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H +""", +) + +entry( + index = 235, + label = "C7H13-16 <=> C7H13-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.9e+09, 's^-1'), + n = 0.82, + Ea = (137.654, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 +""", +) + +entry( + index = 236, + label = "C8H15-5 <=> C8H15-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.5e+08, 's^-1'), + n = 1.01, + Ea = (163.594, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 237, + label = "C8H15-6 <=> C8H15-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.5e+08, 's^-1'), + n = 0.9, + Ea = (143.093, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 +""", +) + +entry( + index = 238, + label = "C9H17 <=> C9H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.97e+10, 's^-1'), + n = 0.46, + Ea = (156.063, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_Cs2 +""", +) + +entry( + index = 239, + label = "C9H17-2 <=> C9H17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.21e+08, 's^-1'), + n = 1.04, + Ea = (143.093, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2_cy5 +""", +) + +entry( + index = 240, + label = "CH3O2 <=> CH3O2-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4.71e+08, 's^-1'), + n = 1.45, + Ea = (176.858, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy CBS-Q calculations""", + longDesc = +u""" +CH3OO to CH2OOH, degeneracy=3, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 + +Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 241, + label = "C2H5O2 <=> C2H5O2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.66e+08, 's^-1'), + n = 1.28, + Ea = (166.272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy CBS-Q calculations""", + longDesc = +u""" +CH3CH2OO to CH3CHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 + +Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 242, + label = "C3H7O2 <=> C3H7O2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.44e+09, 's^-1'), + n = 1.17, + Ea = (165.937, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy CBS-Q calculations""", + longDesc = +u""" +CH3CH2CH2OO to CH3CH2CHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 + +Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs) +""", +) + +entry( + index = 243, + label = "C4H9O2 <=> C4H9O2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.07e+10, 's^-1'), + n = 0.98, + Ea = (165.603, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy CBS-Q calculations""", + longDesc = +u""" +(CH3)2CHCH2OO to (CH3)2CHCHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 + +Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs) +""", +) + +entry( + index = 244, + label = "C5H11O2 <=> C5H11O2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.62e+09, 's^-1'), + n = 1.04, + Ea = (164.599, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy CBS-Q calculations""", + longDesc = +u""" +(CH3)3CCH2OO to (CH3)3CCHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 + +Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs/Cs) +""", +) + +entry( + index = 245, + label = "C3H7O2-3 <=> C3H7O2-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.97e+09, 's^-1'), + n = 1.01, + Ea = (160.958, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy CBS-Q calculations""", + longDesc = +u""" +(CH3)2CHOO to (CH3)2COOH, degeneracy=1, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 + +Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_Cs2 +""", +) + +entry( + index = 246, + label = "C2H5O2-3 <=> C2H5O2-4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.989e+11, 's^-1'), + n = 0.15, + Ea = (143.135, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy CBS-Q calculations""", + longDesc = +u""" +CH3CH2OO to CH2CH2OOH, degeneracy=3, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 + +Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 247, + label = "C3H7O2-5 <=> C3H7O2-6", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (6.36e+08, 's^-1'), + n = 1.06, + Ea = (140.206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy CBS-Q calculations""", + longDesc = +u""" +(CH3)2CHOO to CH3(CH2)CHOOH, degeneracy=6, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 + +Converted to training reaction from rate rule: R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 248, + label = "C4H9O2-3 <=> C4H9O2-4", + degeneracy = 9.0, + kinetics = Arrhenius( + A = (5.058e+08, 's^-1'), + n = 1.2, + Ea = (140.29, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy CBS-Q calculations""", + longDesc = +u""" +(CH3)3COO to (CH3)2(CH2)COOH, degeneracy=9, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 + +Converted to training reaction from rate rule: R4H_SSS_O(Cs)CsCs;O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 249, + label = "C3H7O2-7 <=> C3H7O2-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4e+08, 's^-1'), + n = 1.1, + Ea = (125.897, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 250, + label = "C4H9O2-5 <=> C4H9O2-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.962e+09, 's^-1'), + n = 0.88, + Ea = (123.344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 251, + label = "C5H11O2-3 <=> C5H11O2-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.06e+09, 's^-1'), + n = 0.69, + Ea = (125.98, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS_O(Cs)CsCs;O_rad_out;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 252, + label = "C4H9O2-7 <=> C4H9O2-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.64e+09, 's^-1'), + n = 0.78, + Ea = (113.428, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cs_H_out_Cs2 +""", +) + +entry( + index = 253, + label = "C5H11O2-5 <=> C5H11O2-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.25e+09, 's^-1'), + n = 0.57, + Ea = (114.265, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_Cs2 +""", +) + +entry( + index = 254, + label = "C6H13O2 <=> C6H13O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.87e+10, 's^-1'), + n = 0.35, + Ea = (110.416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS_O(Cs)CsCs;O_rad_out;Cs_H_out_Cs2 +""", +) + +entry( + index = 255, + label = "C3H7O2-9 <=> C3H7O2-10", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (5.07e+06, 's^-1'), + n = 1.55, + Ea = (87.9477, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + longDesc = +u""" +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +Converted to training reaction from rate rule: R5H_SSSS_OCC;O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 256, + label = "C4H9O2-9 <=> C4H9O2-10", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.034e+07, 's^-1'), + n = 1.35, + Ea = (87.1946, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + longDesc = +u""" +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +Converted to training reaction from rate rule: R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 257, + label = "C5H11O2-7 <=> C5H11O2-8", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.305e+08, 's^-1'), + n = 1.12, + Ea = (91.5459, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + longDesc = +u""" +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +Converted to training reaction from rate rule: R5H_SSSS_OCC_CC;O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 258, + label = "C4H9O2-11 <=> C4H9O2-12", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (8.46e+07, 's^-1'), + n = 1.32, + Ea = (89.956, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + longDesc = +u""" +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +Converted to training reaction from rate rule: R5H_SSSS_OCs(Cs/Cs);O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 259, + label = "C5H11O2-9 <=> C5H11O2-10", + degeneracy = 9.0, + kinetics = Arrhenius( + A = (9.81e+08, 's^-1'), + n = 1.23, + Ea = (90.4581, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + longDesc = +u""" +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +Converted to training reaction from rate rule: R5H_SSSS_OCs(Cs/Cs/Cs);O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 260, + label = "C4H9O2-13 <=> C4H9O2-14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.788e+07, 's^-1'), + n = 1.26, + Ea = (76.0233, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + longDesc = +u""" +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +Converted to training reaction from rate rule: R5H_SSSS_OCC;O_rad_out;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 261, + label = "C5H11O2-11 <=> C5H11O2-12", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.76e+10, 's^-1'), + n = 0.21, + Ea = (77.404, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + longDesc = +u""" +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +Converted to training reaction from rate rule: R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 262, + label = "C5H11O2-13 <=> C5H11O2-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.174e+08, 's^-1'), + n = 1.15, + Ea = (64.3081, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + longDesc = +u""" +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +Converted to training reaction from rate rule: R5H_SSSS_OCC;O_rad_out;Cs_H_out_Cs2 +""", +) + +entry( + index = 263, + label = "C4H9O2-15 <=> C4H9O2-16", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.107e+06, 's^-1'), + n = 1.52, + Ea = (83.8892, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", + longDesc = +u""" +CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor. + +Converted to training reaction from rate rule: R6H_SSSSS_OO;O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 264, + label = "C5H11O2-15 <=> C5H11O2-16", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.24e+06, 's^-1'), + n = 1.22, + Ea = (69.4544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation in reaction type 19, QOOH = cyclic ether + OH + +Converted to training reaction from rate rule: R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 265, + label = "C6H13O2-3 <=> C6H13O2-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.48e+06, 's^-1'), + n = 1.22, + Ea = (57.9066, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation in reaction type 19, QOOH = cyclic ether + OH + +Converted to training reaction from rate rule: R6H_SSSSS_OO;O_rad_out;Cs_H_out_Cs2 +""", +) + +entry( + index = 266, + label = "C5H11O2-17 <=> C5H11O2-18", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (271800, 's^-1'), + n = 1.51, + Ea = (83.4708, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation in reaction type 19, QOOH = cyclic ether + OH + +Converted to training reaction from rate rule: R7H_OOCs4;O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 267, + label = "C6H13O2-5 <=> C6H13O2-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.74e+06, 's^-1'), + n = 0.99, + Ea = (76.0233, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation in reaction type 19, QOOH = cyclic ether + OH + +Converted to training reaction from rate rule: R7H_OOCs4;O_rad_out;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 268, + label = "C7H15O2 <=> C7H15O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (562000, 's^-1'), + n = 1.09, + Ea = (59.7475, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: R7H_OOCs4;O_rad_out;Cs_H_out_Cs2 +""", +) + +entry( + index = 269, + label = "CH3O3 <=> CH3O3-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6e+08, 's^-1'), + n = 1.23, + Ea = (154.18, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_H/NonDeO +""", +) + +entry( + index = 270, + label = "C2H5O3 <=> C2H5O3-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3e+08, 's^-1'), + n = 1.23, + Ea = (154.18, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_NDMustO +""", +) + +entry( + index = 271, + label = "C2H5O3-3 <=> C2H5O3-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.22e+08, 's^-1'), + n = 1.09, + Ea = (109.37, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cs_H_out_H/NonDeO +""", +) + +entry( + index = 272, + label = "C3H7O3 <=> C3H7O3-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.29e+09, 's^-1'), + n = 0.75, + Ea = (103.847, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cs_H_out_NDMustO +""", +) + +entry( + index = 273, + label = "C3H7O3-3 <=> C3H7O3-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.84e+09, 's^-1'), + n = 0.82, + Ea = (109.956, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_H/NonDeO +""", +) + +entry( + index = 274, + label = "C4H9O3 <=> C4H9O3-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.18e+11, 's^-1'), + n = 0.51, + Ea = (109.621, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +Converted to training reaction from rate rule: R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_NDMustO +""", +) + +entry( + index = 275, + label = "C3H7O3-5 <=> C3H7O3-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (23000, 's^-1'), + n = 2.11, + Ea = (64.7265, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +Converted to training reaction from rate rule: R5H_SSSS_OCC;O_rad_out;Cs_H_out_H/NonDeO +""", +) + +entry( + index = 276, + label = "C4H9O3-3 <=> C4H9O3-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.9e+07, 's^-1'), + n = 1.1, + Ea = (64.4336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +Converted to training reaction from rate rule: R5H_SSSS_OCC;O_rad_out;Cs_H_out_NDMustO +""", +) + +entry( + index = 277, + label = "C4H9O3-5 <=> C4H9O3-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.58e+08, 's^-1'), + n = 1.12, + Ea = (64.3499, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +Converted to training reaction from rate rule: R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_H/NonDeO +""", +) + +entry( + index = 278, + label = "C5H11O3 <=> C5H11O3-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.17e+11, 's^-1'), + n = 0.43, + Ea = (64.4336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +Converted to training reaction from rate rule: R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_NDMustO +""", +) + +entry( + index = 279, + label = "C4H9O3-7 <=> C4H9O3-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1098, 's^-1'), + n = 2.21, + Ea = (60.1659, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +Converted to training reaction from rate rule: R6H_SSSSS_OO;O_rad_out;Cs_H_out_H/NonDeO +""", +) + +entry( + index = 280, + label = "C5H11O3-3 <=> C5H11O3-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (72300, 's^-1'), + n = 1.65, + Ea = (50.2917, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +Converted to training reaction from rate rule: R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO +""", +) + +entry( + index = 281, + label = "C5H11O3-5 <=> C5H11O3-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.866e+06, 's^-1'), + n = 0.75, + Ea = (53.6389, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +Converted to training reaction from rate rule: R7H_OOCs4;O_rad_out;Cs_H_out_H/NonDeO +""", +) + +entry( + index = 282, + label = "C6H13O3 <=> C6H13O3-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.41e+06, 's^-1'), + n = 1.09, + Ea = (52.3, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Sandeep and Sumathy paper (submitted to JPCA 2009), intra_H_migration of ROO & HOOQOO. + +Converted to training reaction from rate rule: R7H_OOCs4;O_rad_out;Cs_H_out_NDMustO +""", +) + +entry( + index = 283, + label = "C5H7-3 <=> C5H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.32e+06, 's^-1'), + n = 1.6229, + Ea = (184.393, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1600, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's CBS-QB3 calculations.""", + longDesc = +u""" +Sandeep's CBS-QB3 calculations. + +Converted to training reaction from rate rule: R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC +""", +) + +entry( + index = 284, + label = "C5H7-4 <=> C5H7-3", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (3.33e+08, 's^-1'), + n = 1.1915, + Ea = (103.605, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1600, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's CBS-QB3 calculations.""", + longDesc = +u""" +Sandeep's CBS-QB3 calculations. + +Converted to training reaction from rate rule: R4H_SDS;Cd_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 285, + label = "C5H7-5 <=> C5H7-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (438000, 's^-1'), + n = 1.7613, + Ea = (160.143, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1600, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's CBS-QB3 calculations.""", + longDesc = +u""" +Sandeep's CBS-QB3 calculations. + +Converted to training reaction from rate rule: R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH +""", +) + +entry( + index = 286, + label = "C5H7-6 <=> C5H7-5", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (408000, 's^-1'), + n = 1.9199, + Ea = (33.0402, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1600, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's CBS-QB3 calculations.""", + longDesc = +u""" +Sandeep's CBS-QB3 calculations. + +Converted to training reaction from rate rule: R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H +""", +) + +entry( + index = 287, + label = "C5H7-7 <=> C5H7-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.59e+07, 's^-1'), + n = 1.4638, + Ea = (277.467, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1600, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's CBS-QB3 calculations.""", + longDesc = +u""" +Sandeep's CBS-QB3 calculations. + +Converted to training reaction from rate rule: R3H_SD;C_rad_out_2H;Cd_H_out_singleDe +""", +) + +entry( + index = 288, + label = "C5H7-8 <=> C5H7-7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (3.85113e+09, 's^-1'), + n = 1.0541, + Ea = (193.078, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1600, 'K'), + ), + rank = 6, + shortDesc = u"""Sandeep's CBS-QB3 calculations.""", + longDesc = +u""" +Sandeep's CBS-QB3 calculations. + +Converted to training reaction from rate rule: R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H +""", +) + +entry( + index = 289, + label = "C4H7O <=> C4H7O-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.22e+06, 's^-1', '*|/', 3), + n = 1.78, + Ea = (113.721, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MHS CBS-QB3 calculations.""", + longDesc = +u""" +MHS CBS-QB3 calculations for CH3-CH2-CH=CH-O* == CH3-C*H-CH=CH-OH. +Product is the cis configuration because TS is also cis. +Note--this only affects the tunneling correction (b/c in products). +Only methyl rotor was considered for TS. + +Converted to training reaction from rate rule: R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 290, + label = "C4H7O-3 <=> C4H7O-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.468e+06, 's^-1', '*|/', 3), + n = 1.554, + Ea = (111.445, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations w/1d h.r. corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations with 1-d hindered rotor corrections for CH2=CH-CH2-OO => CH=CH-CH2-OOH + +Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of +interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => C2H2+CH2O+OH. The high-p +limit kinetics were necessary to estimate a k(T,P) for this PES. + +Reactant: 2 hindered rotors were considered (the OO and CH2OO torsions) +TS: 0 hindered rotors were considered (MRH did not think 1-d separable rotor approximation was valid + for cyclic TS) +Product: 3 hindered rotors were considered (the HO, HOO, and HOOCH2 torsions) + +All external symmetry numbers were set equal to one. The k(T) was calculated from 600 - 2000 K, +in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: +k(T) = 2.468e+06 * (T/1K)^1.554 * exp(-26.636 kcal/mol / RT) cm3/mol/s. +The number appearing in the database has been divided by two to account for the reaction path degeneracy. + +Converted to training reaction from rate rule: R5H_SSSD;O_rad_out;Cd_H_out_singleH +""", +) + +entry( + index = 291, + label = "C2H5O4 <=> C2H5O4-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.47e+12, 's^-1'), + n = -0.24, + Ea = (117.152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cs_H_out_OOH/H +""", +) + +entry( + index = 292, + label = "C3H7O4 <=> C3H7O4-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.76e+08, 's^-1'), + n = 1.2, + Ea = (107.529, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cs_H_out_OOH/Cs +""", +) + +entry( + index = 293, + label = "C3H7O4-3 <=> C3H7O4-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.44e+07, 's^-1'), + n = 1.6, + Ea = (116.734, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_OOH/H +""", +) + +entry( + index = 294, + label = "C4H9O4 <=> C4H9O4-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.75e+08, 's^-1'), + n = 1.7, + Ea = (108.784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_OOH/Cs +""", +) + +entry( + index = 295, + label = "C3H7O4-5 <=> C3H7O4-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (25900, 's^-1'), + n = 1.9, + Ea = (78.6592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R5H_SSSS_OCC;O_rad_out;Cs_H_out_OOH/H +""", +) + +entry( + index = 296, + label = "C4H9O4-3 <=> C4H9O4-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10980, 's^-1'), + n = 2.4, + Ea = (83.2616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Converted to training reaction from rate rule: R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_OOH/H +""", +) + +entry( + index = 297, + label = "C5H11O4 <=> C5H11O4-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.5, 's^-1'), + n = 3.6, + Ea = (74.0568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R5H_SSSS_OCs(Cs/Cs/Cs);O_rad_out;Cs_H_out_OOH/H +""", +) + +entry( + index = 298, + label = "C4H9O4-5 <=> C4H9O4-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (57.9, 's^-1'), + n = 2.9, + Ea = (71.128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Converted to training reaction from rate rule: R5H_SSSS_OCC;O_rad_out;Cs_H_out_OOH/Cs +""", +) + +entry( + index = 299, + label = "C5H11O4-3 <=> C5H11O4-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (175, 's^-1'), + n = 3.1, + Ea = (73.22, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R5H_SSSS_OCC_C;O_rad_out;Cs_H_out_OOH/Cs +""", +) + +entry( + index = 300, + label = "C4H9O4-7 <=> C4H9O4-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2380, 's^-1'), + n = 1.7, + Ea = (69.4544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H +""", +) + +entry( + index = 301, + label = "C5H11O4-5 <=> C5H11O4-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1256, 's^-1'), + n = 2.2, + Ea = (72.8016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Converted to training reaction from rate rule: R6H_SSSSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_OOH/H +""", +) + +entry( + index = 302, + label = "C5H11O-7 <=> C5H11O-8", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1131, 's^-1'), + n = 2.2, + Ea = (64.0152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Converted to training reaction from rate rule: R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs +""", +) + +entry( + index = 303, + label = "C6H13O-7 <=> C6H13O-8", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (762, 's^-1'), + n = 2.6, + Ea = (67.7808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Converted to training reaction from rate rule: R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs +""", +) + +entry( + index = 304, + label = "C5H11O4-7 <=> C5H11O4-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (557, 's^-1'), + n = 1.8, + Ea = (69.4544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R7H_OOCs4;O_rad_out;Cs_H_out_OOH/H +""", +) + +entry( + index = 305, + label = "C6H13O-9 <=> C6H13O-10", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (6000, 's^-1'), + n = 1.9, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", + longDesc = +u""" +Converted to training reaction from rate rule: R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs +""", +) + +entry( + index = 306, + label = "C4H9O-3 <=> C4H9O-4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.2e+11, 's^-1'), + n = 0, + Ea = (31.8402, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (1000, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of primary H (per H atom)""", + longDesc = +u""" +Converted to training reaction from rate rule: R5H_CCC;O_rad_out;Cs_H_out_2H +""", +) + +entry( + index = 307, + label = "C5H11O-3 <=> C5H11O-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8e+10, 's^-1'), + n = 0, + Ea = (25.7316, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (1000, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of secondary H (per H atom)""", + longDesc = +u""" +Converted to training reaction from rate rule: R5H_CCC;O_rad_out;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 308, + label = "C4H9O-3 <=> C4H9O-4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.2e+11, 's^-1'), + n = 0, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (1000, 'K'), + ), + rank = 6, + shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of tertiary H""", + longDesc = +u""" +Converted to training reaction from rate rule: R5H_CCC;O_rad_out;Cs_H_out +""", +) + +entry( + index = 309, + label = "CH3S <=> CH3S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0722, 's^-1'), + n = 4.07, + Ea = (87.4456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;S_H_out +""", +) + +entry( + index = 310, + label = "C2H5S <=> C2H5S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (85.5, 's^-1'), + n = 3.04, + Ea = (48.6181, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: R3H_SS_Cs;C_rad_out_2H;S_H_out +""", +) + +entry( + index = 311, + label = "CH3S2 <=> CH3S2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000821, 's^-1'), + n = 4.56, + Ea = (67.1532, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: R3H_SS_S;C_rad_out_2H;S_H_out +""", +) + +entry( + index = 312, + label = "C3H7S <=> C3H7S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.73e+08, 's^-1'), + n = 0.882, + Ea = (22.3844, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS;C_rad_out_2H;S_H_out +""", +) + +entry( + index = 313, + label = "C4H9S <=> C4H9S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.21e+10, 's^-1'), + n = 0.214, + Ea = (8.53536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: R5H_SSSS;C_rad_out_2H;S_H_out +""", +) + +entry( + index = 314, + label = "C5H11S <=> C5H11S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00228, 's^-1'), + n = 3.95, + Ea = (46.7353, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 calc 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS_CsS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 315, + label = "C6H13S <=> C6H13S-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0564, 's^-1'), + n = 3.28, + Ea = (24.7274, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 calc 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: R5H_SSSS_CsCsS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 316, + label = "C5H11S-3 <=> C5H11S-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.58e-05, 's^-1'), + n = 4.5, + Ea = (49.9151, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 calc 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeS +""", +) + +entry( + index = 317, + label = "C6H13S-3 <=> C6H13S-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1016, 's^-1'), + n = 3.24, + Ea = (29.037, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 calc 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: R5H_SSSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeS +""", +) + +entry( + index = 318, + label = "CH3OS <=> CH3OS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.99e+11, 's^-1'), + n = 0.26, + Ea = (66.9022, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 calc 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: R3H_SS;O_rad_out;S_H_out +""", +) + +entry( + index = 319, + label = "C3H7O-3 <=> C3H7O-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.71, 's^-1'), + n = 3.021, + Ea = (105.562, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" +Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;O_H_out +""", +) + +entry( + index = 320, + label = "C4H7S <=> C4H7S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.61e+11, 's^-1'), + n = 0.22, + Ea = (88.2824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1550, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 calc, HO approx""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SDS;C_rad_out_H/NonDeC;S_H_out +""", +) + +entry( + index = 321, + label = "C4H9O-5 <=> C4H9O-6", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (83700, 's^-1'), + n = 1.97, + Ea = (96.6504, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS;C_rad_out_H/NonDeO;Cs_H_out_2H +""", +) + +entry( + index = 322, + label = "C2H5O <=> C2H5O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4500, 's^-1'), + n = 2.62, + Ea = (129.286, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;O_H_out +""", +) + +entry( + index = 323, + label = "C4H9O-2 <=> C4H9O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2960, 's^-1'), + n = 2.11, + Ea = (84.0984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS;C_rad_out_H/NonDeC;O_H_out +""", +) + +entry( + index = 324, + label = "C4H9O-6 <=> C4H9O-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (304, 's^-1'), + n = 2.77, + Ea = (62.3834, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS;C_rad_out_2H;Cs_H_out_H/NonDeO +""", +) + +entry( + index = 325, + label = "C3H7O-5 <=> C3H7O-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (153000, 's^-1'), + n = 2.26, + Ea = (88.9937, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" +Converted to training reaction from rate rule: R2H_S;O_rad_out;Cs_H_out_H/(NonDeC/Cs) +""", +) + +entry( + index = 326, + label = "C4H9O <=> C4H9O-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (210000, 's^-1'), + n = 1.76, + Ea = (53.8899, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 5, + shortDesc = u"""RQCISD(T)/CBS""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS;O_rad_out;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 327, + label = "C4H9O-7 <=> C4H9O-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (18000, 's^-1'), + n = 2.287, + Ea = (84.6842, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 6, + shortDesc = u"""Obtained by reversing rate rule 1006""", + longDesc = +u""" +Converted to training reaction from rate rule: R3H_SS;O_rad_out;Cs_H_out_H/(NonDeC/Cs) +""", +) + +entry( + index = 328, + label = "CCC[CH2]-1 <=> C4H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (150000, 's^-1'), + n = 2.15, + Ea = (135.478, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 6, + shortDesc = u"""Obtained by reversing rate rule 1010""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs) +""", +) + +entry( + index = 329, + label = "C:CCCC[CH2] <=> C6H11-23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000226, 's^-1'), + n = 4.37, + Ea = (33.723, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS;C_rad_out_2H;Cs_H_out_H/OneDe +""", +) + +entry( + index = 330, + label = "C:CCCCC[CH2] <=> C7H13-17", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (92.2, 's^-1'), + n = 3.21, + Ea = (27.3215, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: R5H_SSSS;C_rad_out_2H;Cs_H_out_H/OneDe +""", +) + +entry( + index = 331, + label = "C:CCCC:C[CH2] <=> C7H11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4800, 's^-1'), + n = 2.15, + Ea = (92.4664, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 1D-HR""", + longDesc = +u""" +Converted to training reaction from rate rule: R5H_SMSS;C_rad_out_2H;Cs_H_out_H/Cd +""", +) + +entry( + index = 332, + label = "C7H13-18 <=> C7H13-19", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.502, 's^-1'), + n = 3.86, + Ea = (41.6308, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe +""", +) + +entry( + index = 333, + label = "C:CCCCCC[CH2] <=> C8H15-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (92.2, 's^-1'), + n = 3.21, + Ea = (27.3215, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/OneDe +""", +) + +entry( + index = 334, + label = "C7H13-20 <=> C7H13-21", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2e+10, 's^-1'), + n = 0, + Ea = (418.4, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""estimate""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs) +""", +) + +entry( + index = 335, + label = "CCCCCC[CH2]-1 <=> C7H15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.36e+10, 's^-1'), + n = -0.66, + Ea = (59.7475, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R6H_SSSSS;C_rad_out_single;Cs_H_out_1H +""", +) + +entry( + index = 336, + label = "C3H5O2 <=> C3H5O2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.32e+07, 's^-1'), + n = 1.69, + Ea = (159.41, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: R3H_SS_O;O_rad_out;Cs_H_out_H/Cd +""", +) + +entry( + index = 337, + label = "C3H5O2-3 <=> C3H5O2-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (274, 's^-1'), + n = 3.09, + Ea = (145.603, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC +""", +) + +entry( + index = 338, + label = "C3H7O-7 <=> C3H7O-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.4e-16, 's^-1'), + n = 7.98, + Ea = (104.6, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 6, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_H/(NonDeC/O) +""", +) + +entry( + index = 339, + label = "C3H7O-9 <=> C3H7O-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.3e-15, 's^-1'), + n = 8.11, + Ea = (117.152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 6, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_H/NonDeO +""", +) + +entry( + index = 340, + label = "C3H7O-2 <=> C3H7O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.6e-09, 's^-1'), + n = 5.55, + Ea = (83.68, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 6, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: R4H_SSS;C_rad_out_2H;O_H_out +""", +) + +entry( + index = 341, + label = "C3H7O-11 <=> C3H7O-12", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.4e-20, 's^-1'), + n = 9.13, + Ea = (108.784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 6, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO +""", +) + +entry( + index = 342, + label = "C3H7O-12 <=> C3H7O-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9.4e-19, 's^-1'), + n = 8.84, + Ea = (125.52, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 6, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeO;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 343, + label = "C3H7O-10 <=> C3H7O-9", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (6e-15, 's^-1'), + n = 8.23, + Ea = (142.674, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 6, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeO;Cs_H_out_2H +""", +) + +entry( + index = 344, + label = "C4H9O-9 <=> C4H9O-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7e-08, 's^-1'), + n = 6.3, + Ea = (82.634, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 6, + shortDesc = u"""SSM CBS-QB3 with 1-dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: R3H_SS;O_rad_out;Cs_H_out_Cs2 +""", +) + +entry( + index = 345, + label = "CH3O <=> CH3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (25600, 's^-1'), + n = 2.36, + Ea = (138.49, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron BMK/cbsb7 with 1-dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;O_H_out +""", +) + +entry( + index = 346, + label = "C2H5O-3 <=> C2H5O-4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4.41e+13, 's^-1', '+|-', 2), + n = 0, + Ea = (188.28, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", + longDesc = +u""" +RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for +alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 + +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeO;Cs_H_out_2H +""", +) + +entry( + index = 347, + label = "C2H5O-4 <=> C2H5O-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.7e+13, 's^-1', '+|-', 2), + n = -0.1, + Ea = (158.364, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (1800, 'K'), + ), + rank = 6, + shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", + longDesc = +u""" +RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for +alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 + +Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeO +""", +) + +entry( + index = 348, + label = "C2H5O-2 <=> C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.3e+14, 's^-1', '+|-', 2), + n = -0.27, + Ea = (113.972, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (1800, 'K'), + ), + rank = 6, + shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", + longDesc = +u""" +RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for +alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 + +Converted to training reaction from rate rule: R2H_S;O_rad_out;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 349, + label = "C7H11-2 <=> C7H11-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.52e+08, 's^-1'), + n = 1.11, + Ea = (87.4456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte BMK/6-311G(2d,d,p)""", + longDesc = +u""" +BMK/6-311G(2d,d,p) TST Eckart, no HR. calculated for cycC5H5-CH2 -> cycC5H4-CH3 + +Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_CdCd +""", +) + +entry( + index = 350, + label = "C4H5-7 <=> C4H5-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e-10, 's^-1'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte guess""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_D;Cd_rad_out_singleH;Cd_H_out_singleDe +""", +) + From 9e51136cc1d53b635d388319ad8421d326cb619b Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 12:38:50 -0400 Subject: [PATCH 22/68] intra_OH_migration rules to training reactions --- .../families/intra_OH_migration/groups.py | 82 ++--- .../families/intra_OH_migration/rules.py | 120 -------- .../training/dictionary.txt | 288 ++++++++++++++++++ .../intra_OH_migration/training/reactions.py | 160 ++++++++++ 4 files changed, 489 insertions(+), 161 deletions(-) diff --git a/input/kinetics/families/intra_OH_migration/groups.py b/input/kinetics/families/intra_OH_migration/groups.py index 8a3bfa2e2c..f6102bcf12 100644 --- a/input/kinetics/families/intra_OH_migration/groups.py +++ b/input/kinetics/families/intra_OH_migration/groups.py @@ -12,8 +12,8 @@ template(reactants=["RnOOH"], products=["HORO."], ownReverse=False) reverse = "none" - reversible = True + recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*3'], @@ -45,10 +45,10 @@ label = "ROOH", group = """ -1 *1 [C,Sid,Sis,N] u1 {2,S} -2 *2 [O,S] u0 {1,S} {3,S} -3 *3 [O,S] u0 {2,S} {4,S} -4 H u0 {3,S} +1 *2 [O,S] u0 {2,S} {3,S} +2 *3 [O,S] u0 {1,S} {4,S} +3 *1 [C,Sid,Sis,N] u1 {1,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -58,11 +58,11 @@ label = "R2OOH", group = """ -1 *1 [C,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [Cs,Cd,Sid,Sis,N] u0 {1,[S,D]} {3,S} -3 *2 [O,S] u0 {2,S} {4,S} -4 *3 [O,S] u0 {3,S} {5,S} -5 H u0 {4,S} +1 *2 [O,S] u0 {2,S} {3,S} +2 *4 [Cs,Cd,Sid,Sis,N] u0 {1,S} {4,[S,D]} +3 *3 [O,S] u0 {1,S} {5,S} +4 *1 [C,Sid,Sis,N] u1 {2,[S,D]} +5 H u0 {3,S} """, kinetics = None, ) @@ -72,11 +72,11 @@ label = "R2OOH_S", group = """ -1 *1 [C,Sid,Sis,N] u1 {2,S} -2 *4 [Cs,Cd] u0 {1,S} {3,S} -3 *2 [O,S] u0 {2,S} {4,S} -4 *3 [O,S] u0 {3,S} {5,S} -5 H u0 {4,S} +1 *2 [O,S] u0 {2,S} {3,S} +2 *4 [Cs,Cd] u0 {1,S} {4,S} +3 *3 [O,S] u0 {1,S} {5,S} +4 *1 [C,Sid,Sis,N] u1 {2,S} +5 H u0 {3,S} """, kinetics = None, ) @@ -100,12 +100,12 @@ label = "R3OOH", group = """ -1 *1 [C,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [Cs,Cd,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 *5 [Cs,Cd,Sid,Sis,N] u0 {2,[S,D]} {4,S} -4 *2 [O,S] u0 {3,S} {5,S} -5 *3 [O,S] u0 {4,S} {6,S} -6 H u0 {5,S} +1 *5 [Cs,Cd,Sid,Sis,N] u0 {2,S} {3,[S,D]} +2 *2 [O,S] u0 {1,S} {4,S} +3 *4 [Cs,Cd,Sid,Sis,N] u0 {1,[S,D]} {5,[S,D]} +4 *3 [O,S] u0 {2,S} {6,S} +5 *1 [C,Sid,Sis,N] u1 {3,[S,D]} +6 H u0 {4,S} """, kinetics = None, ) @@ -115,12 +115,12 @@ label = "R3OOH_SS", group = """ -1 *1 [C,Sid,Sis,N] u1 {2,S} -2 *4 [Cs,Cd] u0 {1,S} {3,S} -3 *5 [Cs,Cd] u0 {2,S} {4,S} -4 *2 [O,S] u0 {3,S} {5,S} -5 *3 [O,S] u0 {4,S} {6,S} -6 H u0 {5,S} +1 *5 [Cs,Cd] u0 {2,S} {3,S} +2 *2 [O,S] u0 {1,S} {4,S} +3 *4 [Cs,Cd] u0 {1,S} {5,S} +4 *3 [O,S] u0 {2,S} {6,S} +5 *1 [C,Sid,Sis,N] u1 {3,S} +6 H u0 {4,S} """, kinetics = None, ) @@ -160,13 +160,13 @@ label = "R4OOH", group = """ -1 *1 [C,Sid,Sis,N] u1 {2,[S,D]} -2 *4 [Cs,Cd,Sid,Sis,N] u0 {1,[S,D]} {3,[S,D]} -3 *6 [Cs,Cd,Sid,Sis,N] u0 {2,[S,D]} {4,[S,D]} -4 *5 [Cs,Cd,Sid,Sis,N] u0 {3,[S,D]} {5,S} -5 *2 [O,S] u0 {4,S} {6,S} -6 *3 [O,S] u0 {5,S} {7,S} -7 H u0 {6,S} +1 *5 [Cs,Cd,Sid,Sis,N] u0 {2,[S,D]} {3,S} +2 *6 [Cs,Cd,Sid,Sis,N] u0 {1,[S,D]} {4,[S,D]} +3 *2 [O,S] u0 {1,S} {5,S} +4 *4 [Cs,Cd,Sid,Sis,N] u0 {2,[S,D]} {6,[S,D]} +5 *3 [O,S] u0 {3,S} {7,S} +6 *1 [C,Sid,Sis,N] u1 {4,[S,D]} +7 H u0 {5,S} """, kinetics = None, ) @@ -176,13 +176,13 @@ label = "R4OOH_SSS", group = """ -1 *1 [C,Sid,Sis,N] u1 {2,S} -2 *4 [Cs,Cd] u0 {1,S} {3,S} -3 *6 [Cs,Cd] u0 {2,S} {4,S} -4 *5 [Cs,Cd] u0 {3,S} {5,S} -5 *2 [O,S] u0 {4,S} {6,S} -6 *3 [O,S] u0 {5,S} {7,S} -7 H u0 {6,S} +1 *5 [Cs,Cd] u0 {2,S} {3,S} +2 *6 [Cs,Cd] u0 {1,S} {4,S} +3 *2 [O,S] u0 {1,S} {5,S} +4 *4 [Cs,Cd] u0 {2,S} {6,S} +5 *3 [O,S] u0 {3,S} {7,S} +6 *1 [C,Sid,Sis,N] u1 {4,S} +7 H u0 {5,S} """, kinetics = None, ) diff --git a/input/kinetics/families/intra_OH_migration/rules.py b/input/kinetics/families/intra_OH_migration/rules.py index 06a6e9e131..cb9c397246 100644 --- a/input/kinetics/families/intra_OH_migration/rules.py +++ b/input/kinetics/families/intra_OH_migration/rules.py @@ -20,123 +20,3 @@ rank = 0, ) -entry( - index = 827, - label = "R2OOH_S;C_rad_out_2H", - kinetics = ArrheniusEP( - A = (3.39e+11, 's^-1'), - n = 0, - alpha = 0, - E0 = (26.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", -) - -entry( - index = 828, - label = "R2OOH_S;C_rad_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2.69e+11, 's^-1'), - n = 0, - alpha = 0, - E0 = (24.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", -) - -entry( - index = 829, - label = "R3OOH_SS;C_rad_out_2H", - kinetics = ArrheniusEP( - A = (4.47e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (27.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", -) - -entry( - index = 830, - label = "R3OOH_SS;C_rad_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2.88e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (26.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", -) - -entry( - index = 831, - label = "R3OOH_SS;C_rad_out_Cs2", - kinetics = ArrheniusEP( - A = (4.79e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (26.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", -) - -entry( - index = 832, - label = "R4OOH_SSS;C_rad_out_2H", - kinetics = ArrheniusEP( - A = (1.12e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (16.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", -) - -entry( - index = 833, - label = "R4OOH_SSS;C_rad_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (15.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", -) - -entry( - index = 834, - label = "R4OOH_SSS;C_rad_out_Cs2", - kinetics = ArrheniusEP( - A = (8.71e+09, 's^-1'), - n = 0, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", -) - diff --git a/input/kinetics/families/intra_OH_migration/training/dictionary.txt b/input/kinetics/families/intra_OH_migration/training/dictionary.txt index e69de29bb2..dd7ee9a04a 100644 --- a/input/kinetics/families/intra_OH_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_OH_migration/training/dictionary.txt @@ -0,0 +1,288 @@ +C2H5O2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *3 O u0 p2 c0 {1,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *1 C u1 p0 c0 {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +C2H5O2-2 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {9,S} +2 *2 O u1 p2 c0 {4,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +C3H7O2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *3 O u0 p2 c0 {1,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 *1 C u1 p0 c0 {3,S} {4,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C3H7O2-2 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {12,S} +2 *2 O u1 p2 c0 {4,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C3H7O2-3 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *3 O u0 p2 c0 {1,S} {12,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C3H7O2-4 +multiplicity 2 +1 *3 O u0 p2 c0 {4,S} {12,S} +2 *2 O u1 p2 c0 {5,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +C4H9O2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *3 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +C4H9O2-2 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {15,S} +2 *2 O u1 p2 c0 {6,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 *4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C5H11O2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *3 O u0 p2 c0 {1,S} {18,S} +3 *4 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {2,S} + +C5H11O2-2 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {18,S} +2 *2 O u1 p2 c0 {7,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +7 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} + +C4H9O2-3 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 O u0 p2 c0 {1,S} {15,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +C4H9O2-4 +multiplicity 2 +1 *3 O u0 p2 c0 {5,S} {15,S} +2 *2 O u1 p2 c0 {6,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 *6 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +C5H11O2-3 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 O u0 p2 c0 {1,S} {18,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +5 *5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {2,S} + +C5H11O2-4 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {18,S} +2 *2 O u1 p2 c0 {7,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *6 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +7 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} + +C6H13O2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *3 O u0 p2 c0 {1,S} {21,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {8,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {2,S} + +C6H13O2-2 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {21,S} +2 *2 O u1 p2 c0 {8,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *6 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +8 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/intra_OH_migration/training/reactions.py b/input/kinetics/families/intra_OH_migration/training/reactions.py index f399fc83bb..05ef84217e 100644 --- a/input/kinetics/families/intra_OH_migration/training/reactions.py +++ b/input/kinetics/families/intra_OH_migration/training/reactions.py @@ -7,3 +7,163 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "C2H5O2 <=> C2H5O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.39e+11, 's^-1'), + n = 0, + Ea = (112.55, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OOH_S;C_rad_out_2H +""", +) + +entry( + index = 2, + label = "C3H7O2 <=> C3H7O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.69e+11, 's^-1'), + n = 0, + Ea = (101.671, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R2OOH_S;C_rad_out_H/NonDeC +""", +) + +entry( + index = 3, + label = "C3H7O2-3 <=> C3H7O2-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.47e+10, 's^-1'), + n = 0, + Ea = (116.315, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R3OOH_SS;C_rad_out_2H +""", +) + +entry( + index = 4, + label = "C4H9O2 <=> C4H9O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.88e+10, 's^-1'), + n = 0, + Ea = (111.294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R3OOH_SS;C_rad_out_H/NonDeC +""", +) + +entry( + index = 5, + label = "C5H11O2 <=> C5H11O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.79e+10, 's^-1'), + n = 0, + Ea = (110.039, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R3OOH_SS;C_rad_out_Cs2 +""", +) + +entry( + index = 6, + label = "C4H9O2-3 <=> C4H9O2-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.12e+10, 's^-1'), + n = 0, + Ea = (68.1992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R4OOH_SSS;C_rad_out_2H +""", +) + +entry( + index = 7, + label = "C5H11O2-3 <=> C5H11O2-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+10, 's^-1'), + n = 0, + Ea = (65.2704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R4OOH_SSS;C_rad_out_H/NonDeC +""", +) + +entry( + index = 8, + label = "C6H13O2 <=> C6H13O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.71e+09, 's^-1'), + n = 0, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", + longDesc = +u""" +Converted to training reaction from rate rule: R4OOH_SSS;C_rad_out_Cs2 +""", +) + From bd8aa9209ee79d67aec291bf00715600a73fe54e Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 13:00:59 -0400 Subject: [PATCH 23/68] Intra_R_Add_Endocyclic rules to training reactions --- .../families/Intra_R_Add_Endocyclic/groups.py | 1284 +- .../families/Intra_R_Add_Endocyclic/rules.py | 10257 ----- .../training/dictionary.txt | 38237 ++++++++++++++-- .../training/reactions.py | 14929 +++++- 4 files changed, 49888 insertions(+), 14819 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 50c2bc457a..7240ef6934 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -10,8 +10,8 @@ template(reactants=["Rn"], products=["RnCyclic"], ownReverse=False) reverse = "Ring_Open_Endo_Cycli_Radical" - reversible = True + recipe(actions=[ ['CHANGE_BOND', '*2', -1, '*3'], ['FORM_BOND', '*1', 1, '*3'], @@ -54,9 +54,9 @@ label = "R3", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *2 R!H u0 {1,[S,D,T,B]} {3,[D,T,B]} -3 *3 R!H u0 c0 {2,[D,T,B]} +1 *2 R!H u0 {2,[S,D,T,B]} {3,[D,T,B]} +2 *1 R!H u1 {1,[S,D,T,B]} +3 *3 R!H u0 c0 {1,[D,T,B]} """, kinetics = None, ) @@ -333,9 +333,9 @@ label = "R3_linear", group = """ -1 *1 R!H u1 {2,S} -2 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {3,[D,T]} -3 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {2,[D,T]} +1 *2 [Cd,Ct,CO,N,CS] u0 {2,S} {3,[D,T]} +2 *1 R!H u1 {1,S} +3 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {1,[D,T]} """, kinetics = None, ) @@ -345,9 +345,9 @@ label = "R3_D", group = """ -1 *1 R!H u1 {2,S} -2 *2 Cd u0 {1,S} {3,D} -3 *3 [Cd,Cdd] u0 c0 {2,D} +1 *2 Cd u0 {2,S} {3,D} +2 *1 R!H u1 {1,S} +3 *3 [Cd,Cdd] u0 c0 {1,D} """, kinetics = None, ) @@ -357,9 +357,9 @@ label = "R3_T", group = """ -1 *1 R!H u1 {2,S} -2 *2 Ct u0 {1,S} {3,T} -3 *3 Ct u0 c0 {2,T} +1 *2 Ct u0 {2,S} {3,T} +2 *1 R!H u1 {1,S} +3 *3 Ct u0 c0 {1,T} """, kinetics = None, ) @@ -393,10 +393,10 @@ label = "R4", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *2 R!H u0 {2,[S,D,T,B]} {4,[D,T,B]} -4 *3 R!H u0 c0 {3,[D,T,B]} +1 *4 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *2 R!H u0 {1,[S,D,T,B]} {4,[D,T,B]} +3 *1 R!H u1 {1,[S,D,T,B]} +4 *3 R!H u0 c0 {2,[D,T,B]} """, kinetics = None, ) @@ -720,10 +720,10 @@ label = "R4_linear", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,S} -3 *2 [Cd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {3,[D,T]} +1 *4 R!H ux {2,S} {3,[S,D,T,B]} +2 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {4,[D,T]} +3 *1 R!H u1 {1,[S,D,T,B]} +4 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {2,[D,T]} """, kinetics = None, ) @@ -733,10 +733,10 @@ label = "R4_S", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} +1 *4 R!H u0 {2,S} {3,S} +2 *2 [Cd,Ct,CO,CS] u0 {1,S} {4,[D,T]} +3 *1 R!H u1 {1,S} +4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {2,[D,T]} """, kinetics = None, ) @@ -746,10 +746,10 @@ label = "R4_S_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 c0 {3,D} +1 *4 R!H u0 {2,S} {3,S} +2 *2 Cd u0 {1,S} {4,D} +3 *1 R!H u1 {1,S} +4 *3 [Cd,Cdd] u0 c0 {2,D} """, kinetics = None, ) @@ -759,12 +759,12 @@ label = "R4_Cs_RR_D", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 c0 {3,D} -5 R u0 {2,S} -6 R u0 {2,S} +1 *4 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cd u0 {1,S} {6,D} +3 *1 Cs u1 {1,S} +4 R u0 {1,S} +5 R u0 {1,S} +6 *3 [Cd,Cdd] u0 c0 {2,D} """, kinetics = None, ) @@ -774,12 +774,12 @@ label = "R4_Cs_HH_D", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 c0 {3,D} -5 H u0 {2,S} -6 H u0 {2,S} +1 *4 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cd u0 {1,S} {6,D} +3 *1 Cs u1 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *3 [Cd,Cdd] u0 c0 {2,D} """, kinetics = None, ) @@ -958,11 +958,11 @@ label = "R5", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *2 R!H u0 {3,[S,D,T,B]} {5,[D,T,B]} -5 *3 R!H u0 c0 {4,[D,T,B]} +1 *5 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *2 R!H u0 {1,[S,D,T,B]} {5,[D,T,B]} +4 *1 R!H u1 {2,[S,D,T,B]} +5 *3 R!H u0 c0 {3,[D,T,B]} """, kinetics = None, longDesc = @@ -1632,11 +1632,11 @@ label = "R5_linear", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D]} -4 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {3,[S,D]} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *5 R!H ux {2,[S,D,T,B]} {3,[S,D]} +2 *4 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {1,[S,D]} {5,[D,T]} +4 *1 R!H u1 {2,[S,D,T,B]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {3,[D,T]} """, kinetics = None, longDesc = @@ -1670,11 +1670,11 @@ label = "R5_SS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *5 R!H u0 {2,S} {3,S} +2 *4 R!H u0 {1,S} {4,S} +3 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {5,[D,T]} +4 *1 R!H u1 {2,S} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {3,[D,T]} """, kinetics = None, longDesc = @@ -1689,11 +1689,11 @@ label = "R5_SS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} +1 *5 R!H u0 {2,S} {3,S} +2 *4 R!H u0 {1,S} {4,S} +3 *2 Cd u0 {1,S} {5,D} +4 *1 R!H u1 {2,S} +5 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, longDesc = @@ -1709,15 +1709,15 @@ label = "R5_CsCs_RR_D", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} -3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} -6 R u0 {2,S} +1 *5 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 Cd u0 {1,S} {9,D} +4 R u0 {1,S} +5 R u0 {1,S} +6 *1 Cs u1 {2,S} 7 R u0 {2,S} -8 R u0 {3,S} -9 R u0 {3,S} +8 R u0 {2,S} +9 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, longDesc = @@ -1733,15 +1733,15 @@ label = "R5_CsCs_RH_D", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} -3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} -6 R u0 {2,S} -7 H u0 {2,S} -8 R u0 {3,S} -9 H u0 {3,S} +1 *5 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 Cd u0 {1,S} {9,D} +4 R u0 {1,S} +5 H u0 {1,S} +6 *1 Cs u1 {2,S} +7 R u0 {2,S} +8 H u0 {2,S} +9 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, longDesc = @@ -1757,15 +1757,15 @@ label = "R5_CsCs_HH_D", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} -3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} -6 H u0 {2,S} +1 *5 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 Cd u0 {1,S} {9,D} +4 H u0 {1,S} +5 H u0 {1,S} +6 *1 Cs u1 {2,S} 7 H u0 {2,S} -8 H u0 {3,S} -9 H u0 {3,S} +8 H u0 {2,S} +9 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, longDesc = @@ -1821,11 +1821,11 @@ label = "R5_SS_CS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 c0 {4,D} +1 *5 R!H u0 {2,S} {3,S} +2 *4 R!H u0 {1,S} {4,S} +3 *2 CS u0 {1,S} {5,D} +4 *1 R!H u1 {2,S} +5 *3 S2d u0 c0 {3,D} """, kinetics = None, ) @@ -1835,12 +1835,12 @@ label = "Cs-R5_SS_CS", group = """ -1 *1 Cs u1 {2,S} {6,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} +1 *4 R!H u0 {2,S} {3,S} +2 *5 R!H u0 {1,S} {4,S} +3 *1 Cs u1 {1,S} {6,S} +4 *2 CS u0 {2,S} {5,D} 5 *3 S2d u0 c0 {4,D} -6 Cs u0 {1,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -1850,13 +1850,13 @@ label = "H2-R5_SS_CS", group = """ -1 *1 Cs u1 {2,S} {6,S} {7,S} +1 *1 Cs u1 {2,S} {5,S} {6,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 c0 {4,D} +4 *2 CS u0 {3,S} {7,D} +5 H u0 {1,S} 6 H u0 {1,S} -7 H u0 {1,S} +7 *3 S2d u0 c0 {4,D} """, kinetics = None, ) @@ -1866,11 +1866,11 @@ label = "R5_SM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {3,S} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {4,S} +3 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {5,[D,T]} +4 *1 R!H u1 {2,S} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {3,[D,T]} """, kinetics = None, ) @@ -1880,11 +1880,11 @@ label = "R5_SD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *5 Cd u0 {2,D} {3,S} +2 *4 Cd u0 {1,D} {4,S} +3 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {5,[D,T]} +4 *1 R!H u1 {2,S} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {3,[D,T]} """, kinetics = None, longDesc = @@ -1899,11 +1899,11 @@ label = "R5_SD_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} +1 *5 Cd u0 {2,D} {3,S} +2 *4 Cd u0 {1,D} {4,S} +3 *2 Cd u0 {1,S} {5,D} +4 *1 R!H u1 {2,S} +5 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, longDesc = @@ -1959,11 +1959,11 @@ label = "R5_SD_CS", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 c0 {4,D} +1 *5 Cd u0 {2,D} {3,S} +2 *4 Cd u0 {1,D} {4,S} +3 *2 CS u0 {1,S} {5,D} +4 *1 R!H u1 {2,S} +5 *3 S2d u0 c0 {3,D} """, kinetics = None, ) @@ -2080,11 +2080,11 @@ label = "R5_MS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *5 R!H u0 {2,S} {4,[S,D]} -4 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {3,[S,D]} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *5 R!H u0 {2,S} {3,[S,D]} +2 *4 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} +3 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {1,[S,D]} {5,[D,T]} +4 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {3,[D,T]} """, kinetics = None, ) @@ -2094,11 +2094,11 @@ label = "R5_DS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Cdd,Ct,O2d,S2d,N] u0 c0 {4,[D,T]} +1 *5 R!H u0 {2,S} {3,S} +2 *4 Cd u0 {1,S} {4,D} +3 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {5,[D,T]} +4 *1 Cd u1 {2,D} +5 *3 [Cd,Cdd,Ct,O2d,S2d,N] u0 c0 {3,[D,T]} """, kinetics = None, longDesc = @@ -2113,11 +2113,11 @@ label = "R5_DS_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} +1 *5 R!H u0 {2,S} {3,S} +2 *4 Cd u0 {1,S} {4,D} +3 *2 Cd u0 {1,S} {5,D} +4 *1 Cd u1 {2,D} +5 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, longDesc = @@ -2301,12 +2301,12 @@ label = "R6", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *2 R!H u0 {4,[S,D,T,B]} {6,[D,T,B]} -6 *3 R!H u0 c0 {5,[D,T,B]} +1 *6 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *5 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *4 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *2 R!H u0 {2,[S,D,T,B]} {6,[D,T,B]} +5 *1 R!H u1 {3,[S,D,T,B]} +6 *3 R!H u0 c0 {4,[D,T,B]} """, kinetics = None, ) @@ -2935,12 +2935,12 @@ label = "R6_linear", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H ux {3,[S,D,T,B]} {5,[S,D]} -5 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {4,[S,D]} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +1 *6 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *5 R!H ux {1,[S,D,T,B]} {4,[S,D]} +3 *4 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {2,[S,D]} {6,[D,T]} +5 *1 R!H u1 {3,[S,D,T,B]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) @@ -2950,12 +2950,12 @@ label = "R6_RSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +1 *6 R!H u0 {2,[S,D,T,B]} {3,S} +2 *5 R!H u0 {1,[S,D,T,B]} {4,S} +3 *4 R!H u0 {1,S} {5,[S,D,T,B]} +4 *2 [Cd,Ct,CO,N,CS] u0 {2,S} {6,[D,T]} +5 *1 R!H u1 {3,[S,D,T,B]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) @@ -2965,12 +2965,12 @@ label = "R6_SSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *6 R!H u0 {2,[S,D,T,B]} {3,S} +2 *5 R!H u0 {1,[S,D,T,B]} {4,S} +3 *4 R!H u0 {1,S} {5,S} +4 *2 [Cd,Ct,CO,CS] u0 {2,S} {6,[D,T]} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {4,[D,T]} """, kinetics = None, ) @@ -2980,12 +2980,12 @@ label = "R6_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *6 R!H u0 {2,S} {3,S} +2 *5 R!H u0 {1,S} {4,S} +3 *4 R!H u0 {1,S} {5,S} +4 *2 [Cd,Ct,CO,CS] u0 {2,S} {6,[D,T]} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {4,[D,T]} """, kinetics = None, ) @@ -2995,12 +2995,12 @@ label = "R6_SSS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *6 R!H u0 {2,S} {3,S} +2 *5 R!H u0 {1,S} {4,S} +3 *4 R!H u0 {1,S} {5,S} +4 *2 Cd u0 {2,S} {6,D} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) @@ -3010,18 +3010,18 @@ label = "R6_CsCsCs_RR_D", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} -3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} -4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *6 Cs u0 {2,S} {3,S} {5,S} {6,S} +2 *5 Cs u0 {1,S} {4,S} {7,S} {8,S} +3 *4 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 *2 Cd u0 {2,S} {12,D} +5 R u0 {1,S} +6 R u0 {1,S} 7 R u0 {2,S} 8 R u0 {2,S} -9 R u0 {3,S} +9 *1 Cs u1 {3,S} 10 R u0 {3,S} -11 R u0 {4,S} -12 R u0 {4,S} +11 R u0 {3,S} +12 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, longDesc = @@ -3037,18 +3037,18 @@ label = "R6_CsCsCs_RH_D", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} -3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} -4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *6 Cs u0 {2,S} {3,S} {5,S} {6,S} +2 *5 Cs u0 {1,S} {4,S} {7,S} {8,S} +3 *4 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 *2 Cd u0 {2,S} {12,D} +5 R u0 {1,S} +6 H u0 {1,S} 7 R u0 {2,S} 8 H u0 {2,S} -9 R u0 {3,S} -10 H u0 {3,S} -11 R u0 {4,S} -12 H u0 {4,S} +9 *1 Cs u1 {3,S} +10 R u0 {3,S} +11 H u0 {3,S} +12 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, longDesc = @@ -3064,18 +3064,18 @@ label = "R6_CsCsCs_HH_D", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} -3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} -4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *6 Cs u0 {2,S} {3,S} {5,S} {6,S} +2 *5 Cs u0 {1,S} {4,S} {7,S} {8,S} +3 *4 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 *2 Cd u0 {2,S} {12,D} +5 H u0 {1,S} +6 H u0 {1,S} 7 H u0 {2,S} 8 H u0 {2,S} -9 H u0 {3,S} +9 *1 Cs u1 {3,S} 10 H u0 {3,S} -11 H u0 {4,S} -12 H u0 {4,S} +11 H u0 {3,S} +12 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, longDesc = @@ -3196,12 +3196,12 @@ label = "R6_MSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *6 R!H u0 {2,[S,D,T,B]} {3,S} +2 *5 R!H u0 {1,[S,D,T,B]} {4,S} +3 *4 [Cd,Ct,Cb] u0 {1,S} {5,[D,T,B]} +4 *2 [Cd,Ct,CO,CS] u0 {2,S} {6,[D,T]} +5 *1 [Cd,Ct,Cb] u1 {3,[D,T,B]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {4,[D,T]} """, kinetics = None, ) @@ -3211,12 +3211,12 @@ label = "R6_DSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *6 R!H u0 {2,[S,D,T,B]} {3,S} +2 *5 R!H u0 {1,[S,D,T,B]} {4,S} +3 *4 Cd u0 {1,S} {5,D} +4 *2 [Cd,Ct,CO,CS] u0 {2,S} {6,[D,T]} +5 *1 Cd u1 {3,D} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {4,[D,T]} """, kinetics = None, ) @@ -3226,12 +3226,12 @@ label = "R6_DSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *6 R!H u0 {2,S} {3,S} +2 *5 R!H u0 {1,S} {4,S} +3 *4 Cd u0 {1,S} {5,D} +4 *2 [Cd,Ct,CO,CS] u0 {2,S} {6,[D,T]} +5 *1 Cd u1 {3,D} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {4,[D,T]} """, kinetics = None, ) @@ -3241,12 +3241,12 @@ label = "R6_DSS_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *6 R!H u0 {2,S} {3,S} +2 *5 R!H u0 {1,S} {4,S} +3 *4 Cd u0 {1,S} {5,D} +4 *2 Cd u0 {2,S} {6,D} +5 *1 Cd u1 {3,D} +6 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) @@ -3571,12 +3571,12 @@ label = "R6_SMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,[S,D]} -5 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {4,[S,D]} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +1 *6 [Cd,Ct,Cb] u0 {2,S} {3,[D,T,B]} +2 *5 R!H u0 {1,S} {4,[S,D]} +3 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {5,S} +4 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {2,[S,D]} {6,[D,T]} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) @@ -3586,12 +3586,12 @@ label = "R6_SMS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,[S,D]} -5 *2 [Cd,Cdd] u0 {4,[S,D]} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *6 [Cd,Ct,Cb] u0 {2,S} {3,[D,T,B]} +2 *5 R!H u0 {1,S} {4,[S,D]} +3 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {5,S} +4 *2 [Cd,Cdd] u0 {2,[S,D]} {6,D} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) @@ -3601,13 +3601,13 @@ label = "R6_SMS(M)S_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} {7,[D,T,B]} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} -7 R!H u0 {4,[D,T,B]} +1 *5 R!H u0 {2,S} {3,S} {5,[D,T,B]} +2 *6 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} +3 *2 Cd u0 {1,S} {6,D} +4 *4 [Cd,Ct,Cb] u0 {2,[D,T,B]} {7,S} +5 R!H u0 {1,[D,T,B]} +6 *3 [Cd,Cdd] u0 c0 {3,D} +7 *1 R!H u1 {4,S} """, kinetics = None, ) @@ -3617,12 +3617,12 @@ label = "R6_SDS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *6 Cd u0 {2,D} {4,S} -4 *5 R!H u0 {3,S} {5,[S,D]} -5 *2 [Cd,Cdd] u0 {4,[S,D]} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *6 Cd u0 {2,S} {3,D} +2 *5 R!H u0 {1,S} {4,[S,D]} +3 *4 Cd u0 {1,D} {5,S} +4 *2 [Cd,Cdd] u0 {2,[S,D]} {6,D} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) @@ -3677,12 +3677,12 @@ label = "R6_SMM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} -3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} -4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d] u0 c0 {5,[D,T]} +1 *6 [Cdd,Cbf] u0 {2,[D,B]} {3,[D,B]} +2 *5 [Cd,Cb] u0 {1,[D,B]} {4,S} +3 *4 [Cd,Cb] u0 {1,[D,B]} {5,S} +4 *2 [Cd,Ct,CO,CS] u0 {2,S} {6,[D,T]} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Ct,O2d,S2d] u0 c0 {4,[D,T]} """, kinetics = None, ) @@ -3692,13 +3692,13 @@ label = "R7", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *2 R!H u0 {5,[S,D,T,B]} {7,[D,T,B]} -7 *3 R!H u0 c0 {6,[D,T,B]} +1 *7 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *6 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *5 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *4 R!H ux {2,[S,D,T,B]} {6,[S,D,T,B]} +5 *2 R!H u0 {3,[S,D,T,B]} {7,[D,T,B]} +6 *1 R!H u1 {4,[S,D,T,B]} +7 *3 R!H u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -4339,14 +4339,14 @@ label = "R8", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *2 R!H u0 {6,[S,D,T,B]} {8,[D,T,B]} -8 *3 R!H u0 c0 {7,[D,T,B]} +1 *7 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *8 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *6 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *5 R!H ux {2,[S,D,T,B]} {6,[S,D,T,B]} +5 *4 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} +6 *2 R!H u0 {4,[S,D,T,B]} {8,[D,T,B]} +7 *1 R!H u1 {5,[S,D,T,B]} +8 *3 R!H u0 c0 {6,[D,T,B]} """, kinetics = None, ) @@ -4575,15 +4575,15 @@ label = "R9", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *5 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 *2 R!H u0 {7,[S,D,T,B]} {9,[D,T,B]} -9 *3 R!H u0 c0 {8,[D,T,B]} +1 *7 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +2 *8 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *9 R!H ux {2,[S,D,T,B]} {5,[S,D,T,B]} +4 *6 R!H ux {1,[S,D,T,B]} {6,[S,D,T,B]} +5 *5 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} +6 *4 R!H ux {4,[S,D,T,B]} {8,[S,D,T,B]} +7 *2 R!H u0 {5,[S,D,T,B]} {9,[D,T,B]} +8 *1 R!H u1 {6,[S,D,T,B]} +9 *3 R!H u0 c0 {7,[D,T,B]} """, kinetics = None, ) @@ -4767,15 +4767,15 @@ label = "R9_linear", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *5 R!H ux {6,[S,D,T,B]} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} +1 *7 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +2 *8 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *9 R!H ux {2,[S,D,T,B]} {5,[S,D,T,B]} +4 *6 R!H ux {1,[S,D,T,B]} {6,[S,D,T,B]} +5 *5 R!H ux {3,[S,D,T,B]} {7,S} +6 *4 R!H ux {4,[S,D,T,B]} {8,[S,D,T,B]} +7 *2 [Cd,Ct,CO,N,CS] u0 {5,S} {9,[D,T]} +8 *1 R!H u1 {6,[S,D,T,B]} +9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {7,[D,T]} """, kinetics = None, ) @@ -4803,15 +4803,15 @@ label = "R9_SDSSSD", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,D} -3 *6 R!H u0 {2,D} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *9 R!H u0 {5,S} {7,D} -7 *5 R!H u0 {6,D} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} +1 *7 R!H u0 {2,S} {4,S} +2 *8 R!H u0 {1,S} {3,S} +3 *9 R!H u0 {2,S} {5,D} +4 *6 R!H u0 {1,S} {6,D} +5 *5 R!H u0 {3,D} {7,S} +6 *4 R!H u0 {4,D} {8,S} +7 *2 [Cd,Ct,CO,N,CS] u0 {5,S} {9,[D,T]} +8 *1 R!H u1 {6,S} +9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {7,[D,T]} """, kinetics = None, ) @@ -4821,16 +4821,16 @@ label = "R10", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 *5 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 *2 R!H u0 {8,[S,D,T,B]} {10,[D,T,B]} -10 *3 R!H u0 c0 {9,[D,T,B]} +1 *7 R!H ux {2,[S,D,T,B]} {5,[S,D,T,B]} +2 *8 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *9 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux {3,[S,D,T,B]} {6,[S,D,T,B]} +5 *6 R!H ux {1,[S,D,T,B]} {7,[S,D,T,B]} +6 *5 R!H ux {4,[S,D,T,B]} {8,[S,D,T,B]} +7 *4 R!H ux {5,[S,D,T,B]} {9,[S,D,T,B]} +8 *2 R!H u0 {6,[S,D,T,B]} {10,[D,T,B]} +9 *1 R!H u1 {7,[S,D,T,B]} +10 *3 R!H u0 c0 {8,[D,T,B]} """, kinetics = None, ) @@ -5001,17 +5001,17 @@ label = "R11", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 *5 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} -10 *2 R!H u0 {9,[S,D,T,B]} {11,[D,T,B]} -11 *3 R!H u0 c0 {10,[D,T,B]} +1 *7 R!H ux {2,[S,D,T,B]} {6,[S,D,T,B]} +2 *8 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *9 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *11 R!H ux {4,[S,D,T,B]} {7,[S,D,T,B]} +6 *6 R!H ux {1,[S,D,T,B]} {8,[S,D,T,B]} +7 *5 R!H ux {5,[S,D,T,B]} {9,[S,D,T,B]} +8 *4 R!H ux {6,[S,D,T,B]} {10,[S,D,T,B]} +9 *2 R!H u0 {7,[S,D,T,B]} {11,[D,T,B]} +10 *1 R!H u1 {8,[S,D,T,B]} +11 *3 R!H u0 c0 {9,[D,T,B]} """, kinetics = None, ) @@ -5129,18 +5129,18 @@ label = "R12", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 *12 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} -10 *5 R!H ux {9,[S,D,T,B]} {11,[S,D,T,B]} -11 *2 R!H u0 {10,[S,D,T,B]} {12,[D,T,B]} -12 *3 R!H u0 c0 {11,[D,T,B]} +1 *7 R!H ux {2,[S,D,T,B]} {7,[S,D,T,B]} +2 *8 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *9 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *11 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *12 R!H ux {5,[S,D,T,B]} {8,[S,D,T,B]} +7 *6 R!H ux {1,[S,D,T,B]} {9,[S,D,T,B]} +8 *5 R!H ux {6,[S,D,T,B]} {10,[S,D,T,B]} +9 *4 R!H ux {7,[S,D,T,B]} {11,[S,D,T,B]} +10 *2 R!H u0 {8,[S,D,T,B]} {12,[D,T,B]} +11 *1 R!H u1 {9,[S,D,T,B]} +12 *3 R!H u0 c0 {10,[D,T,B]} """, kinetics = None, ) @@ -5220,19 +5220,19 @@ label = "R13", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 *12 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} -10 *13 R!H ux {9,[S,D,T,B]} {11,[S,D,T,B]} -11 *5 R!H ux {10,[S,D,T,B]} {12,[S,D,T,B]} -12 *2 R!H u0 {11,[S,D,T,B]} {13,[D,T,B]} -13 *3 R!H u0 c0 {12,[D,T,B]} +1 *7 R!H ux {2,[S,D,T,B]} {8,[S,D,T,B]} +2 *8 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *9 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *11 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *12 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *13 R!H ux {6,[S,D,T,B]} {9,[S,D,T,B]} +8 *6 R!H ux {1,[S,D,T,B]} {10,[S,D,T,B]} +9 *5 R!H ux {7,[S,D,T,B]} {11,[S,D,T,B]} +10 *4 R!H ux {8,[S,D,T,B]} {12,[S,D,T,B]} +11 *2 R!H u0 {9,[S,D,T,B]} {13,[D,T,B]} +12 *1 R!H u1 {10,[S,D,T,B]} +13 *3 R!H u0 c0 {11,[D,T,B]} """, kinetics = None, ) @@ -5332,10 +5332,10 @@ label = "doublebond_intra_pri_2H", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 H u0 {1,S} -4 H u0 {2,S} +4 H u0 {1,S} 5 H u0 {2,S} """, kinetics = None, @@ -5346,11 +5346,11 @@ label = "doublebond_intra_pri_HNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 H u0 {1,S} -4 H u0 {2,S} -5 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -5360,11 +5360,11 @@ label = "doublebond_intra_pri_HDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 H u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -5374,11 +5374,11 @@ label = "doublebond_intra_pri_HCd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 H u0 {1,S} -4 H u0 {2,S} -5 Cd u0 {2,S} +4 Cd u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -5388,11 +5388,11 @@ label = "doublebond_intra_pri_HCt", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 H u0 {1,S} -4 H u0 {2,S} -5 Ct u0 {2,S} +4 Ct u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -5402,11 +5402,11 @@ label = "doublebond_intra_pri_NdNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cs,O,S] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -5416,11 +5416,11 @@ label = "doublebond_intra_pri_NdDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -5430,11 +5430,11 @@ label = "doublebond_intra_pri_NdCd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Cd u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cs,O,S] u0 {1,S} +4 Cd u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -5444,11 +5444,11 @@ label = "doublebond_intra_pri_NdCt", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Ct u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cs,O,S] u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -5458,11 +5458,11 @@ label = "doublebond_intra_pri_DeDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -5484,11 +5484,11 @@ label = "doublebond_intra_secNd_2H", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -5498,10 +5498,10 @@ label = "doublebond_intra_secNd_HNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [Cs,O,S] u0 {2,S} """, kinetics = None, @@ -5512,11 +5512,11 @@ label = "doublebond_intra_secNd_HDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -5526,11 +5526,11 @@ label = "doublebond_intra_secNd_HCd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} -5 Cd u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 Cd u0 {1,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -5540,11 +5540,11 @@ label = "doublebond_intra_secNd_HCt", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} -5 Ct u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -5554,10 +5554,10 @@ label = "doublebond_intra_secNd_NdNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {1,S} 5 [Cs,O,S] u0 {2,S} """, kinetics = None, @@ -5568,11 +5568,11 @@ label = "doublebond_intra_secNd_NdDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -5582,11 +5582,11 @@ label = "doublebond_intra_secNd_NdCd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Cd u0 {2,S} +4 Cd u0 {1,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -5596,11 +5596,11 @@ label = "doublebond_intra_secNd_NdCt", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Ct u0 {2,S} +4 Ct u0 {1,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -5610,11 +5610,11 @@ label = "doublebond_intra_secNd_DeDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -5636,11 +5636,11 @@ label = "doublebond_intra_secDe_2H", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -5650,11 +5650,11 @@ label = "doublebond_intra_secDe_HNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 [Cs,O,S] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -5664,10 +5664,10 @@ label = "doublebond_intra_secDe_HDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, @@ -5678,11 +5678,11 @@ label = "doublebond_intra_secDe_HCd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 Cd u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 Cd u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -5692,11 +5692,11 @@ label = "doublebond_intra_secDe_HCt", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 Ct u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -5706,11 +5706,11 @@ label = "doublebond_intra_secDe_NdNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cs,O,S] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -5720,10 +5720,10 @@ label = "doublebond_intra_secDe_NdDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, @@ -5734,11 +5734,11 @@ label = "doublebond_intra_secDe_NdCd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Cd u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cs,O,S] u0 {1,S} +4 Cd u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -5748,11 +5748,11 @@ label = "doublebond_intra_secDe_NdCt", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Ct u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cs,O,S] u0 {1,S} +4 Ct u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -5762,10 +5762,10 @@ label = "doublebond_intra_secDe_DeDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, @@ -5787,9 +5787,9 @@ label = "triplebond_intra_H", group = """ -1 *2 Ct u0 {2,T} -2 *3 Ct u0 c0 {1,T} {3,S} -3 H u0 {2,S} +1 *3 Ct u0 c0 {2,T} {3,S} +2 *2 Ct u0 {1,T} +3 H u0 {1,S} """, kinetics = None, ) @@ -5799,9 +5799,9 @@ label = "triplebond_intra_Nd", group = """ -1 *2 Ct u0 {2,T} -2 *3 Ct u0 c0 {1,T} {3,S} -3 [Cs,O,S] u0 {2,S} +1 *3 Ct u0 c0 {2,T} {3,S} +2 *2 Ct u0 {1,T} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -5811,9 +5811,9 @@ label = "triplebond_intra_De", group = """ -1 *2 Ct u0 {2,T} -2 *3 Ct u0 c0 {1,T} {3,S} -3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *3 Ct u0 c0 {2,T} {3,S} +2 *2 Ct u0 {1,T} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -6042,11 +6042,11 @@ label = "radadd_intra_csH(CdCdCd)", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cd u0 {4,S} +1 Cd u0 {2,S} {3,D} +2 *1 Cs u1 {1,S} {4,S} +3 Cd u0 {1,D} {5,S} +4 H u0 {2,S} +5 Cd u0 {3,S} """, kinetics = None, ) @@ -6670,15 +6670,15 @@ group = """ 1 C u0 {2,[D,B]} {3,[S,B]} {4,[S,B]} -2 C u0 {1,[D,B]} {5,[S,B]} {10,[S,B]} -3 C u0 {1,[S,B]} {6,[D,B]} -4 C u0 {1,[S,B]} {8,[D,B]} -5 C u0 {2,[S,B]} {7,[D,B]} -6 C u0 {3,[D,B]} {7,[S,B]} -7 *3 C u0 {5,[D,B]} {6,[S,B]} -8 C u0 {4,[D,B]} {9,[S,B]} -9 C u0 {8,[S,B]} {10,[D,B]} -10 *1 C u1 {2,[S,B]} {9,[D,B]} +2 C u0 {1,[D,B]} {5,[S,B]} {6,[S,B]} +3 C u0 {1,[S,B]} {7,[D,B]} +4 C u0 {1,[S,B]} {9,[D,B]} +5 C u0 {2,[S,B]} {8,[D,B]} +6 *1 C u1 {2,[S,B]} {10,[D,B]} +7 C u0 {3,[D,B]} {8,[S,B]} +8 *3 C u0 {5,[D,B]} {7,[S,B]} +9 C u0 {4,[D,B]} {10,[S,B]} +10 C u0 {6,[D,B]} {9,[S,B]} """, shortDesc = u"""""", longDesc = @@ -6692,15 +6692,15 @@ group = """ 1 C u0 {2,S} {3,S} {4,D} -2 C u0 {1,S} {5,S} {10,D} -3 C u0 {1,S} {6,D} -4 C u0 {1,D} {8,S} -5 *2 C u0 {2,S} {7,D} -6 C u0 {3,D} {7,S} -7 *3 C u0 {5,D} {6,S} -8 C u0 {4,S} {9,D} -9 C u0 {8,D} {10,S} -10 *1 C u1 {2,D} {9,S} +2 C u0 {1,S} {5,S} {6,D} +3 C u0 {1,S} {7,D} +4 C u0 {1,D} {9,S} +5 *2 C u0 {2,S} {8,D} +6 *1 C u1 {2,D} {10,S} +7 C u0 {3,D} {8,S} +8 *3 C u0 {5,D} {7,S} +9 C u0 {4,S} {10,D} +10 C u0 {6,S} {9,D} """, shortDesc = u"""""", longDesc = @@ -6714,15 +6714,15 @@ group = """ 1 C u0 {2,S} {3,S} {4,D} -2 C u0 {1,S} {5,S} {10,D} -3 C u0 {1,S} {6,D} -4 C u0 {1,D} {8,S} -5 *1 C u1 {2,S} {7,D} -6 C u0 {3,D} {7,S} -7 C u0 {5,D} {6,S} -8 *2 C u0 {4,S} {9,D} -9 *3 C u0 {8,D} {10,S} -10 C u0 {2,D} {9,S} +2 C u0 {1,S} {5,S} {6,D} +3 C u0 {1,S} {7,D} +4 C u0 {1,D} {9,S} +5 *1 C u1 {2,S} {8,D} +6 C u0 {2,D} {10,S} +7 C u0 {3,D} {8,S} +8 C u0 {5,D} {7,S} +9 *2 C u0 {4,S} {10,D} +10 *3 C u0 {6,S} {9,D} """, shortDesc = u"""""", longDesc = @@ -6955,15 +6955,15 @@ label = "INDENYL_TO_INDENYLADD5_res1", group = """ -1 C u0 {2,S} {4,S} -2 C u0 {1,S} {3,S} {7,D} -3 C u0 {2,S} {5,S} {6,D} -4 *3 C u0 {1,S} {5,D} -5 *2 C u0 {3,S} {4,D} -6 C u0 {3,D} {8,S} -7 C u0 {2,D} {9,S} -8 C u0 {6,S} {9,D} -9 *1 C u1 {7,S} {8,D} +1 C u0 {2,S} {3,S} {6,D} +2 C u0 {1,S} {4,S} {5,D} +3 C u0 {1,S} {7,S} +4 *2 C u0 {2,S} {7,D} +5 C u0 {2,D} {8,S} +6 C u0 {1,D} {9,S} +7 *3 C u0 {3,S} {4,D} +8 C u0 {5,S} {9,D} +9 *1 C u1 {6,S} {8,D} """, shortDesc = u"""""", longDesc = @@ -6976,15 +6976,15 @@ label = "INDENYL_TO_INDENYLADD5_res2", group = """ -1 C u0 {2,S} {4,S} -2 C u0 {1,S} {3,B} {7,B} -3 C u0 {2,B} {5,S} {6,B} -4 *3 C u0 {1,S} {5,D} -5 *2 C u0 {3,S} {4,D} -6 C u0 {3,B} {8,B} -7 C u0 {2,B} {9,B} -8 C u0 {6,B} {9,B} -9 *1 C u1 {7,B} {8,B} +1 C u0 {2,B} {3,S} {6,B} +2 C u0 {1,B} {4,S} {5,B} +3 C u0 {1,S} {7,S} +4 *2 C u0 {2,S} {7,D} +5 C u0 {2,B} {8,B} +6 C u0 {1,B} {9,B} +7 *3 C u0 {3,S} {4,D} +8 C u0 {5,B} {9,B} +9 *1 C u1 {6,B} {8,B} """, shortDesc = u"""""", longDesc = @@ -7051,13 +7051,13 @@ label = "Rn1c6_beta_long_phenyl", group = """ -1 *1 C u1 {2,S} -2 *4 C u0 {1,S} {3,[D,B]} {4,[S,B]} -3 C u0 {2,[D,B]} {6,[S,B]} -4 *2 C u0 {2,[S,B]} {7,[D,B]} -5 C u0 {6,[D,B]} {7,[S,B]} -6 C u0 {3,[S,B]} {5,[D,B]} -7 *3 C u0 {4,[D,B]} {5,[S,B]} +1 *4 C u0 {2,[D,B]} {3,[S,B]} {7,S} +2 C u0 {1,[D,B]} {4,[S,B]} +3 *2 C u0 {1,[S,B]} {5,[D,B]} +4 C u0 {2,[S,B]} {6,[D,B]} +5 *3 C u0 {3,[D,B]} {6,[S,B]} +6 C u0 {4,[D,B]} {5,[S,B]} +7 *1 C u1 {1,S} """, shortDesc = u"""""", longDesc = @@ -7071,13 +7071,13 @@ label = "Rn1c6_beta_short_phenyl", group = """ -1 *1 C u1 {2,S} -2 *4 C u0 {1,S} {3,[D,B]} {4,[S,B]} -3 C u0 {2,[D,B]} {6,[S,B]} -4 *2 C u0 {2,[S,B]} {7,[D,B]} -5 C u0 {6,[D,B]} {7,[S,B]} -6 C u0 {3,[S,B]} {5,[D,B]} -7 *3 C u0 {4,[D,B]} {5,[S,B]} +1 *4 C u0 {2,[D,B]} {3,[S,B]} {7,S} +2 C u0 {1,[D,B]} {4,[S,B]} +3 *2 C u0 {1,[S,B]} {5,[D,B]} +4 C u0 {2,[S,B]} {6,[D,B]} +5 *3 C u0 {3,[D,B]} {6,[S,B]} +6 C u0 {4,[D,B]} {5,[S,B]} +7 *1 C u1 {1,S} """, shortDesc = u"""""", longDesc = @@ -7091,13 +7091,13 @@ label = "Rn1c6_gamma_phenyl", group = """ -1 *1 C u1 {2,S} -2 *4 C u0 {1,S} {3,[D,B]} {4,[S,B]} -3 *5 C u0 {2,[D,B]} {6,[S,B]} -4 C u0 {2,[S,B]} {7,[D,B]} -5 *3 C u0 {6,[D,B]} {7,[S,B]} -6 *2 C u0 {3,[S,B]} {5,[D,B]} -7 C u0 {4,[D,B]} {5,[S,B]} +1 *4 C u0 {2,[D,B]} {3,[S,B]} {7,S} +2 *5 C u0 {1,[D,B]} {4,[S,B]} +3 C u0 {1,[S,B]} {5,[D,B]} +4 *2 C u0 {2,[S,B]} {6,[D,B]} +5 C u0 {3,[D,B]} {6,[S,B]} +6 *3 C u0 {4,[D,B]} {5,[S,B]} +7 *1 C u1 {1,S} """, shortDesc = u"""""", longDesc = @@ -7111,14 +7111,14 @@ label = "Rn2c6_beta_long_phenyl", group = """ -1 *4 C u0 {2,S} {3,[S,D,T]} -2 *6 C u0 {1,S} {4,[S,B]} {5,[D,B]} -3 *1 C u1 {1,[S,D,T]} -4 *7 C u0 {2,[S,B]} {7,[D,B]} -5 C u0 {2,[D,B]} {8,[S,B]} -6 *2 C u0 {7,[S,B]} {8,[D,B]} -7 *5 C u0 {4,[D,B]} {6,[S,B]} -8 *3 C u0 {5,[S,B]} {6,[D,B]} +1 *6 C u0 {2,[S,B]} {3,[D,B]} {6,S} +2 *7 C u0 {1,[S,B]} {4,[D,B]} +3 C u0 {1,[D,B]} {5,[S,B]} +4 *5 C u0 {2,[D,B]} {7,[S,B]} +5 *3 C u0 {3,[S,B]} {7,[D,B]} +6 *4 C u0 {1,S} {8,[S,D,T]} +7 *2 C u0 {4,[S,B]} {5,[D,B]} +8 *1 C u1 {6,[S,D,T]} """, shortDesc = u"""""", longDesc = @@ -7132,14 +7132,14 @@ label = "Rn2c6_beta_short_phenyl", group = """ -1 *4 C u0 {2,S} {3,[S,D,T]} -2 *5 C u0 {1,S} {4,[D,B]} {5,[S,B]} -3 *1 C u1 {1,[S,D,T]} -4 C u0 {2,[D,B]} {7,[S,B]} -5 *2 C u0 {2,[S,B]} {8,[D,B]} -6 C u0 {7,[D,B]} {8,[S,B]} -7 C u0 {4,[S,B]} {6,[D,B]} -8 *3 C u0 {5,[D,B]} {6,[S,B]} +1 *5 C u0 {2,[D,B]} {3,[S,B]} {6,S} +2 C u0 {1,[D,B]} {4,[S,B]} +3 *2 C u0 {1,[S,B]} {5,[D,B]} +4 C u0 {2,[S,B]} {7,[D,B]} +5 *3 C u0 {3,[D,B]} {7,[S,B]} +6 *4 C u0 {1,S} {8,[S,D,T]} +7 C u0 {4,[D,B]} {5,[S,B]} +8 *1 C u1 {6,[S,D,T]} """, shortDesc = u"""""", longDesc = @@ -7153,14 +7153,14 @@ label = "Rn2c6_gamma_phenyl", group = """ -1 *4 C u0 {2,S} {3,[S,D,T]} -2 *6 C u0 {1,S} {4,[D,B]} {5,[S,B]} -3 *1 C u1 {1,[S,D,T]} -4 *5 C u0 {2,[D,B]} {7,[S,B]} -5 C u0 {2,[S,B]} {8,[D,B]} -6 *3 C u0 {7,[D,B]} {8,[S,B]} -7 *2 C u0 {4,[S,B]} {6,[D,B]} -8 C u0 {5,[D,B]} {6,[S,B]} +1 *6 C u0 {2,[D,B]} {3,[S,B]} {6,S} +2 *5 C u0 {1,[D,B]} {4,[S,B]} +3 C u0 {1,[S,B]} {5,[D,B]} +4 *2 C u0 {2,[S,B]} {7,[D,B]} +5 C u0 {3,[D,B]} {7,[S,B]} +6 *4 C u0 {1,S} {8,[S,D,T]} +7 *3 C u0 {4,[D,B]} {5,[S,B]} +8 *1 C u1 {6,[S,D,T]} """, shortDesc = u"""""", longDesc = @@ -7174,15 +7174,15 @@ label = "Rn3c6_beta_long_phenyl", group = """ -1 *6 C u0 {2,S} {3,[S,D,T]} -2 *7 C u0 {1,S} {4,[S,B]} {5,[D,B]} -3 *4 C u0 {1,[S,D,T]} {9,[S,D,T]} -4 *8 C u0 {2,[S,B]} {7,[D,B]} -5 C u0 {2,[D,B]} {8,[S,B]} -6 *2 C u0 {7,[S,B]} {8,[D,B]} -7 *5 C u0 {4,[D,B]} {6,[S,B]} -8 *3 C u0 {5,[S,B]} {6,[D,B]} -9 *1 C u1 {3,[S,D,T]} +1 *7 C u0 {2,[S,B]} {3,[D,B]} {4,S} +2 *8 C u0 {1,[S,B]} {5,[D,B]} +3 C u0 {1,[D,B]} {6,[S,B]} +4 *6 C u0 {1,S} {8,[S,D,T]} +5 *5 C u0 {2,[D,B]} {7,[S,B]} +6 *3 C u0 {3,[S,B]} {7,[D,B]} +7 *2 C u0 {5,[S,B]} {6,[D,B]} +8 *4 C u0 {4,[S,D,T]} {9,[S,D,T]} +9 *1 C u1 {8,[S,D,T]} """, shortDesc = u"""""", longDesc = @@ -7196,15 +7196,15 @@ label = "Rn3c6_beta_short_phenyl", group = """ -1 *6 C u0 {2,S} {3,[S,D,T]} -2 *5 C u0 {1,S} {4,[D,B]} {5,[S,B]} -3 *4 C u0 {1,[S,D,T]} {9,[S,D,T]} -4 C u0 {2,[D,B]} {7,[S,B]} -5 *2 C u0 {2,[S,B]} {8,[D,B]} -6 C u0 {7,[D,B]} {8,[S,B]} -7 C u0 {4,[S,B]} {6,[D,B]} -8 *3 C u0 {5,[D,B]} {6,[S,B]} -9 *1 C u1 {3,[S,D,T]} +1 *5 C u0 {2,[D,B]} {3,[S,B]} {4,S} +2 C u0 {1,[D,B]} {5,[S,B]} +3 *2 C u0 {1,[S,B]} {6,[D,B]} +4 *6 C u0 {1,S} {8,[S,D,T]} +5 C u0 {2,[S,B]} {7,[D,B]} +6 *3 C u0 {3,[D,B]} {7,[S,B]} +7 C u0 {5,[D,B]} {6,[S,B]} +8 *4 C u0 {4,[S,D,T]} {9,[S,D,T]} +9 *1 C u1 {8,[S,D,T]} """, shortDesc = u"""""", longDesc = @@ -7218,15 +7218,15 @@ label = "Rn3c6_gamma_phenyl", group = """ -1 *6 C u0 {2,S} {3,[S,D,T]} -2 *7 C u0 {1,S} {4,[S,B]} {5,[D,B]} -3 *4 C u0 {1,[S,D,T]} {9,[S,D,T]} -4 C u0 {2,[S,B]} {7,[D,B]} -5 *5 C u0 {2,[D,B]} {8,[S,B]} -6 *3 C u0 {7,[S,B]} {8,[D,B]} -7 C u0 {4,[D,B]} {6,[S,B]} -8 *2 C u0 {5,[S,B]} {6,[D,B]} -9 *1 C u1 {3,[S,D,T]} +1 *7 C u0 {2,[S,B]} {3,[D,B]} {4,S} +2 C u0 {1,[S,B]} {5,[D,B]} +3 *5 C u0 {1,[D,B]} {6,[S,B]} +4 *6 C u0 {1,S} {8,[S,D,T]} +5 C u0 {2,[D,B]} {7,[S,B]} +6 *2 C u0 {3,[S,B]} {7,[D,B]} +7 *3 C u0 {5,[S,B]} {6,[D,B]} +8 *4 C u0 {4,[S,D,T]} {9,[S,D,T]} +9 *1 C u1 {8,[S,D,T]} """, shortDesc = u"""""", longDesc = @@ -7306,13 +7306,13 @@ label = "s2_3_6_diene_0_2_self_ring_close_1_res_1", group = """ -1 *1 C u1 {2,S} {7,S} -2 C u0 {1,S} {3,[S,D]} {7,S} -3 C u0 {2,[S,D]} {4,S} -4 *3 C u0 {3,S} {5,D} -5 *2 C u0 {4,D} {6,S} -6 C u0 {5,S} {7,[S,D]} -7 C u0 {1,S} {2,S} {6,[S,D]} +1 C u0 {2,S} {3,S} {4,[S,D]} +2 C u0 {1,S} {3,S} {5,[S,D]} +3 *1 C u1 {1,S} {2,S} +4 C u0 {1,[S,D]} {6,S} +5 C u0 {2,[S,D]} {7,S} +6 *3 C u0 {4,S} {7,D} +7 *2 C u0 {5,S} {6,D} """, shortDesc = u"""""", longDesc = @@ -7326,13 +7326,13 @@ label = "s2_3_6_diene_0_2_self_ring_close_1_res_2", group = """ -1 *3 C u0 {2,D} {7,S} -2 *2 C u0 {1,D} {3,S} {7,S} -3 C u0 {2,S} {4,D} -4 C u0 {3,D} {5,S} -5 *1 C u1 {4,S} {6,S} -6 C u0 {5,S} {7,S} -7 C u0 {1,S} {2,S} {6,S} +1 *2 C u0 {2,S} {3,D} {4,S} +2 C u0 {1,S} {3,S} {5,S} +3 *3 C u0 {1,D} {2,S} +4 C u0 {1,S} {6,D} +5 C u0 {2,S} {7,S} +6 C u0 {4,D} {7,S} +7 *1 C u1 {5,S} {6,S} """, shortDesc = u"""""", longDesc = @@ -7346,13 +7346,13 @@ label = "s2_4_5_diene_1_5_self_ring_close_res1", group = """ -1 *1 C u1 p0 c0 {2,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} -3 C u0 p0 c0 {2,D} {4,S} {6,S} -4 *3 C u0 p0 c0 {3,S} {5,D} -5 *2 C u0 p0 c0 {4,D} {6,S} -6 C u0 p0 c0 {3,S} {5,S} {7,S} -7 C u0 p0 c0 {1,S} {6,S} +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,S} +3 *3 C u0 p0 c0 {1,S} {4,D} +4 *2 C u0 p0 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,D} {7,S} +6 C u0 p0 c0 {2,S} {7,S} +7 *1 C u1 p0 c0 {5,S} {6,S} """, shortDesc = u"""""", longDesc = @@ -7366,13 +7366,13 @@ label = "s2_4_5_diene_1_5_self_ring_close_res2", group = """ -1 *1 C u1 p0 c0 {2,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} -3 C u0 p0 c0 {2,D} {4,S} {6,S} -4 *2 C u0 p0 c0 {3,S} {5,D} -5 *3 C u0 p0 c0 {4,D} {6,S} -6 C u0 p0 c0 {3,S} {5,S} {7,S} -7 C u0 p0 c0 {1,S} {6,S} +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {4,D} +4 *3 C u0 p0 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,D} {7,S} +6 C u0 p0 c0 {2,S} {7,S} +7 *1 C u1 p0 c0 {5,S} {6,S} """, shortDesc = u"""""", longDesc = @@ -7386,13 +7386,13 @@ label = "s2_4_5_diene_1_5_self_ring_close_res3", group = """ -1 *3 C u0 p0 c0 {2,D} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} -3 C u0 p0 c0 {2,S} {4,D} {6,S} -4 C u0 p0 c0 {3,D} {5,S} -5 *1 C u1 p0 c0 {4,S} {6,S} -6 C u0 p0 c0 {3,S} {5,S} {7,S} -7 C u0 p0 c0 {1,S} {6,S} +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} +3 C u0 p0 c0 {1,D} {4,S} +4 *1 C u1 p0 c0 {2,S} {3,S} +5 *2 C u0 p0 c0 {1,S} {7,D} +6 C u0 p0 c0 {2,S} {7,S} +7 *3 C u0 p0 c0 {5,D} {6,S} """, shortDesc = u"""""", longDesc = diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py b/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py index 78df38b45f..523e45a147 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py @@ -20,10260 +20,3 @@ rank = 10, ) -entry( - index = 812, - label = "R5_SD_D;doublebond_intra_pri_2H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.02676e+11, 's^-1'), - n = 0.55665, - alpha = 0, - E0 = (37.5409, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), - rank = 4, -) - -entry( - index = 813, - label = "R3_D;doublebond_intra_pri_HDe;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.05e+08, 's^-1'), - n = 1.192, - alpha = 0, - E0 = (54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), - rank = 10, -) - -entry( - index = 814, - label = "R3_T;triplebond_intra_H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.05e+08, 's^-1'), - n = 1.192, - alpha = 0, - E0 = (54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), - rank = 10, -) - -entry( - index = 817, - label = "R5_SM;multiplebond_intra;radadd_intra", - kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Guess""", -) - -entry( - index = 817, - label = "Cs-R5_SS_CS;thiyl_intra_H;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (4.48e+06, 's^-1'), - n = 1.17, - alpha = 0, - E0 = (0.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CBS-QB3, 1d-hr by CAC""", -) - -entry( - index = 818, - label = "R6_SMM;multiplebond_intra;radadd_intra", - kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Guess""", -) - -entry( - index = 819, - label = "R5_SD_D;doublebond_intra_pri_HNd;radadd_intra_S", - kinetics = ArrheniusEP( - A = (7.97e+11, 's^-1'), - n = 0.1, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""same reaction as above""", -) - -entry( - index = 821, - label = "R5_DS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.73e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""BMK/cbsb7 + 1D-HR""", -) - -entry( - index = 822, - label = "R6_DSS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.03e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""BMK/cbsb7 + 1D-HR""", -) - -entry( - index = 823, - label = "R5_MS;multiplebond_intra;radadd_intra_cdsingle", - kinetics = ArrheniusEP( - A = (3.73e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Guess, i.e. 821""", -) - -entry( - index = 824, - label = "R6_MSR;multiplebond_intra;radadd_intra_cdsingle", - kinetics = ArrheniusEP( - A = (1.03e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Guess, i.e. 822""", -) - -entry( - index = 900, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.06e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 901, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.22e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 902, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (5.57e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 903, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.59e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 904, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (7.34e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 905, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.29e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 906, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.16e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 907, - label = "R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (4.88e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (7.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 908, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.92e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 909, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.39e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 910, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.49e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 911, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.62e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 912, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (4.59e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 913, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (8.08e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 914, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (7.27e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 915, - label = "R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.05e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (7.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 916, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (4.19e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 917, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (3.03e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 918, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (7.62e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 919, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.54e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 920, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 921, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.76e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 922, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.59e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 923, - label = "R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (6.67e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 924, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.13e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 925, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (8.2e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 926, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.06e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 927, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (9.59e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 928, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.71e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 929, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (4.77e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 930, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (4.29e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 931, - label = "R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.8e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (8.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 932, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (4.07e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 933, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.95e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 934, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (7.4e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 935, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.44e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 936, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (9.74e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 937, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.71e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 938, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.54e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 939, - label = "R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (6.48e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 940, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.96e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 941, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.14e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 942, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (5.38e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 943, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.5e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 944, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (7.08e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 945, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.25e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 946, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.12e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 947, - label = "R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (4.71e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (7.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 948, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.58e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (12.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 949, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.87e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (12.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 950, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.7e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (12.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 951, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.19e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 952, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (6.19e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 953, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.09e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 954, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (9.8e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 955, - label = "R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (4.12e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 956, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.83e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 957, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.32e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 958, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.33e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 959, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.55e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 960, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (4.38e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 961, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (7.71e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 962, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (6.94e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 963, - label = "R4_S_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.91e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 964, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.14e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 965, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (8.29e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 966, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.08e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 967, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (9.68e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 968, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.74e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (40.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 969, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (4.82e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 970, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (4.34e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (37.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 971, - label = "R4_S_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.82e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 972, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.5e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 973, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.81e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 974, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.55e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 975, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.12e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (41.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 976, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.99e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (41.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 977, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.05e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (38.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 978, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (9.48e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 979, - label = "R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.98e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 980, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (6.76e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 981, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (4.9e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 982, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.23e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 983, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (5.72e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (40.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 984, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.62e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (40.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 985, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.85e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (37.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 986, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.56e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (37.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 987, - label = "R4_S_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.08e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 988, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.43e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 989, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.76e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 990, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.42e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 991, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.05e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (42.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 992, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.82e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (43.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 993, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.02e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 994, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (9.21e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (40.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 995, - label = "R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.87e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 996, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.76e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 997, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.28e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 998, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.21e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 999, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.49e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1000, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (4.23e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (40.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1001, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (7.44e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1002, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (6.69e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (37.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1003, - label = "R4_S_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.81e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1004, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.54e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1005, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.12e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1006, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.81e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1007, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.31e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (41.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1008, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.7e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (42.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1009, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (6.5e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (38.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1010, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (5.85e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1011, - label = "R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.46e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1012, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (4.86e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1013, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (3.52e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1014, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (8.84e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1015, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (4.11e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1016, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.16e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1017, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.05e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1018, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.84e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1019, - label = "R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (7.74e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1020, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.04e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1021, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.2e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1022, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (5.53e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1023, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.57e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1024, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (7.28e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1025, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.28e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1026, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.15e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1027, - label = "R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (4.84e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1028, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (6.64e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1029, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (4.81e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1030, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.21e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1031, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (5.62e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1032, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.59e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1033, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.8e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1034, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.52e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1035, - label = "R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.06e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1036, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.8e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1037, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.3e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1038, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.27e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1039, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.52e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1040, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (4.3e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1041, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (7.57e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1042, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (6.81e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1043, - label = "R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.86e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1044, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (6.45e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1045, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (4.67e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1046, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.17e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1047, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (5.46e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1048, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.55e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1049, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.72e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1050, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.45e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1051, - label = "R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.03e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1052, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (4.69e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1053, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (3.4e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1054, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (8.53e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1055, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.97e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1056, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.12e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1057, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.98e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1058, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.78e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1059, - label = "R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (7.47e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1060, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (4.1e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1061, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.97e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1062, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (7.45e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1063, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.47e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1064, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (9.82e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1065, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.73e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1066, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.55e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1067, - label = "R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (6.53e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1068, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.31e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1069, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (9.48e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1070, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.38e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1071, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.11e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1072, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.14e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1073, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (5.52e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1074, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (4.97e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (28.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1075, - label = "R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.09e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1076, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (8.19e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1077, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (5.93e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1078, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.49e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1079, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (6.93e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1080, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.96e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1081, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (3.45e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1082, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (3.11e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (28.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1083, - label = "R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.3e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1084, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.79e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1085, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.3e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1086, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.26e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1087, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.51e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1088, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (4.29e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1089, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (7.54e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1090, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (6.79e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1091, - label = "R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.85e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1092, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (4.84e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1093, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (3.51e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1094, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (8.8e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1095, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (4.1e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1096, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.16e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1097, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.04e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (28.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1098, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.84e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1099, - label = "R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (7.71e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1100, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.74e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1101, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.26e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1102, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.16e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1103, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.47e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1104, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (4.16e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1105, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (7.32e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1106, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (6.59e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1107, - label = "R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.77e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1108, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.26e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1109, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (9.15e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1110, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.3e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1111, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.07e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1112, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.03e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1113, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (5.32e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (28.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1114, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (4.79e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1115, - label = "R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.01e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1116, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.1e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1117, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (8e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1118, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.01e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1119, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (9.35e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1120, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.65e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1121, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (4.65e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1122, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (4.19e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1123, - label = "R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.76e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1124, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.83e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1125, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.77e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1126, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (6.97e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1127, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.24e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1128, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (9.18e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1129, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.61e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (12.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1130, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.45e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1131, - label = "R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (6.1e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (6.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1132, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.4e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1133, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.74e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1134, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.36e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1135, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.03e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1136, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.74e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1137, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.01e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1138, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (9.09e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1139, - label = "R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.82e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (7.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1140, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (5.24e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1141, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (3.79e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1142, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (9.52e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1143, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (4.43e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1144, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.25e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1145, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.21e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1146, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.99e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1147, - label = "R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (8.34e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (8.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1148, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.42e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1149, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.03e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1150, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.58e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1151, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.2e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1152, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.39e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1153, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (5.97e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1154, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (5.37e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1155, - label = "R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.26e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (7.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1156, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (5.08e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (12.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1157, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (3.68e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (12.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1158, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (9.25e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1159, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (4.3e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1160, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.22e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1161, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.14e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1162, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.93e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1163, - label = "R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (8.1e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1164, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.7e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1165, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.68e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1166, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (6.72e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1167, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.13e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1168, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (8.86e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1169, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.56e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1170, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.4e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1171, - label = "R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (5.89e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (7.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1172, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.23e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1173, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.34e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1174, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (5.88e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (12.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1175, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.73e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1176, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (7.74e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1177, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.36e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1178, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.23e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1179, - label = "R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (5.15e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1180, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.29e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1181, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.66e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1182, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.16e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1183, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.94e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (38.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1184, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.48e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1185, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (9.64e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1186, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (8.67e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1187, - label = "R4_S_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.64e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1188, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.43e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1189, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.04e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1190, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.6e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1191, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.21e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (38.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1192, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.43e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1193, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (6.03e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1194, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (5.42e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1195, - label = "R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.28e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1196, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.13e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1197, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.26e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1198, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (5.69e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1199, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.65e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (40.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1200, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (7.49e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (41.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1201, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.32e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (37.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1202, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.19e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (38.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1203, - label = "R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (4.98e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1204, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (8.45e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1205, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (6.12e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1206, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.54e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1207, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (7.15e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1208, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.03e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (40.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1209, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (3.56e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1210, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (3.21e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (37.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1211, - label = "R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.35e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1212, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.03e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1213, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.2e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1214, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (5.52e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1215, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.57e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (42.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1216, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (7.27e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (42.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1217, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.28e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1218, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.15e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (40.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1219, - label = "R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (4.84e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1220, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.21e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1221, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.6e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1222, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.01e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1223, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.87e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1224, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.29e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (40.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1225, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (9.3e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1226, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (8.37e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (37.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1227, - label = "R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.51e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1228, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.93e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1229, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.4e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1230, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.51e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1231, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.63e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (41.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1232, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (4.62e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (42.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1233, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (8.13e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (38.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1234, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (7.31e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1235, - label = "R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.07e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1236, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (6.07e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1237, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (4.4e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1238, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.1e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1239, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (5.14e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1240, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.46e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1241, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.56e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1242, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.3e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1243, - label = "R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (9.68e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1244, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.8e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1245, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.75e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1246, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (6.91e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1247, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.22e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1248, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (9.1e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1249, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.6e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1250, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.44e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1251, - label = "R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (6.05e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1252, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (8.3e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1253, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (6.01e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1254, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.51e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1255, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (7.03e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1256, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.99e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1257, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (3.5e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1258, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (3.15e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1259, - label = "R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.32e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1260, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.25e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1261, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.63e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1262, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.08e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1263, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.9e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1264, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.38e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1265, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (9.46e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1266, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (8.52e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1267, - label = "R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.58e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1268, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (8.06e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1269, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (5.84e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1270, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.47e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1271, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (6.83e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1272, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.93e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1273, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (3.4e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1274, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (3.06e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1275, - label = "R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.28e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1276, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (5.86e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1277, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (4.25e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1278, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.07e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1279, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (4.96e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1280, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.4e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1281, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.47e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1282, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.22e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1283, - label = "R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (9.34e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1284, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (5.12e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1285, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (3.71e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1286, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (9.32e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1287, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (4.34e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1288, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.23e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1289, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.16e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1290, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.94e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1291, - label = "R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (8.16e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1292, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.64e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1293, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.19e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1294, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.98e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1295, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.39e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1296, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.92e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1297, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (6.9e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1298, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (6.21e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1299, - label = "R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.61e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1300, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.02e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1301, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (7.42e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1302, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.86e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1303, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (8.67e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1304, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.45e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1305, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (4.31e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1306, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (3.88e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (28.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1307, - label = "R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.63e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1308, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.24e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1309, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.62e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1310, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.07e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1311, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.89e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1312, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.36e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1313, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (9.43e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1314, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (8.49e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1315, - label = "R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.56e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1316, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (6.05e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1317, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (4.38e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1318, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.1e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1319, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (5.12e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1320, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.45e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1321, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.55e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (28.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1322, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.29e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1323, - label = "R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (9.64e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1324, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.17e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1325, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.57e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1326, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.95e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1327, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.84e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1328, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.21e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1329, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (9.16e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1330, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (8.24e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1331, - label = "R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.46e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1332, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.58e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1333, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.14e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1334, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.87e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1335, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.34e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1336, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.78e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1337, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (6.66e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1338, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (5.99e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (28.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1339, - label = "R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.52e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1340, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.38e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1341, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1342, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.51e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1343, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.17e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1344, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.31e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1345, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (5.82e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1346, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (5.24e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1347, - label = "R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.2e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1348, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (4e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1349, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.9e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (6.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1350, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (7.28e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (6.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1351, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.39e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1352, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (9.59e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1353, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.69e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1354, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.52e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1355, - label = "R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (6.38e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (4.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1356, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.5e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (6.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1357, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.81e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (6.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1358, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.55e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (6.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1359, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.12e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1360, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (6e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1361, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.05e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1362, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (9.49e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1363, - label = "R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.99e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (4.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1364, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (5.47e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (8.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1365, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (3.96e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (8.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1366, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (9.95e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (8.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1367, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (4.63e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1368, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.31e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1369, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.31e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (12.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1370, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.07e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (12.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1371, - label = "R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (8.71e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (6.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1372, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.48e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (7.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1373, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.07e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (7.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1374, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.69e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (7.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1375, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.25e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1376, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.54e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1377, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (6.23e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1378, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (5.61e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1379, - label = "R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.36e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (5.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1380, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (5.31e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1381, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (3.85e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1382, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (9.66e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1383, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (4.5e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1384, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.27e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1385, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.24e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1386, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.01e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1387, - label = "R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (8.46e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (7.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1388, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.86e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (6.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1389, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.8e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (6.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1390, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (7.02e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (7.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1391, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.27e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1392, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (9.25e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1393, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.63e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1394, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.46e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1395, - label = "R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (6.15e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (4.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1396, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.37e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1397, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.44e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1398, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (6.14e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (9.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1399, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.86e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1400, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (8.09e+08, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1401, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.42e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (12.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1402, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.28e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1403, - label = "R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (5.38e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (6.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1404, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.39e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1405, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.73e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1406, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.35e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1407, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.02e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1408, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.72e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1409, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.01e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1410, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (9.06e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1411, - label = "R4_S_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.81e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1412, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.49e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1413, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.08e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1414, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.72e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1415, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.26e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1416, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.58e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1417, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (6.3e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1418, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (5.67e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1419, - label = "R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.38e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1420, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.27e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1421, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.36e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1422, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (5.94e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1423, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.76e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (37.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1424, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (7.82e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (38.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1425, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.38e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1426, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.24e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1427, - label = "R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (5.2e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1428, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (8.83e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1429, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (6.4e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1430, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.61e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1431, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (7.47e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1432, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.12e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (37.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1433, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (3.72e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1434, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (3.35e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1435, - label = "R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.41e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1436, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.17e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1437, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.3e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1438, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (5.77e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1439, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.68e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1440, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (7.6e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (40.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1441, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.34e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1442, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.2e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (37.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1443, - label = "R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (5.05e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1444, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.31e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1445, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.67e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1446, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.19e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1447, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.95e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1448, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.52e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (37.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1449, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (9.71e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (33.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1450, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (8.74e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (34.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1451, - label = "R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.67e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1452, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.01e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1453, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.46e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1454, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.66e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (32.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1455, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.71e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (38.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1456, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (4.83e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (39.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1457, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (8.49e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (35.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1458, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (7.64e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (36.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1459, - label = "R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.21e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1460, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (6.35e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1461, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (4.6e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1462, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.15e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1463, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (5.37e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1464, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.52e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1465, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.67e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1466, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.41e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1467, - label = "R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.01e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (10.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1468, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.97e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1469, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.88e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1470, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (7.22e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1471, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.36e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1472, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (9.51e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1473, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.67e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1474, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.51e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1475, - label = "R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (6.32e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1476, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (8.67e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1477, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (6.28e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1478, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.58e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1479, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (7.34e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1480, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.08e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1481, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (3.66e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1482, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (3.29e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1483, - label = "R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.38e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (12.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1484, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.35e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1485, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.7e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1486, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.27e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1487, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.99e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1488, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.62e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1489, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (9.89e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1490, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (8.9e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1491, - label = "R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.74e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1492, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (8.42e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1493, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (6.1e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1494, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.53e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1495, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (7.13e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1496, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.02e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1497, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (3.55e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1498, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (3.19e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1499, - label = "R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.34e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1500, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (6.12e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1501, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (4.44e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1502, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.11e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (14.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1503, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (5.18e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1504, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.47e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1505, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.58e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (17.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1506, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.32e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1507, - label = "R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (9.76e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (11.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1508, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (5.35e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1509, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (3.88e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (15.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1510, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (9.74e+09, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (16.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1511, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (4.53e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1512, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.28e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1513, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.26e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1514, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.03e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1515, - label = "R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (8.53e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (13.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1516, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.71e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1517, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.24e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1518, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.11e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1519, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.45e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1520, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (4.1e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (28.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1521, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (7.21e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1522, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (6.49e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1523, - label = "R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.72e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1524, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.07e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1525, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (7.75e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1526, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.95e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1527, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (9.05e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1528, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.56e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (28.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1529, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (4.51e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1530, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (4.06e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1531, - label = "R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.7e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (18.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1532, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.34e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1533, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.69e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1534, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.25e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1535, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.98e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1536, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.6e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1537, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (9.85e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1538, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (8.87e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1539, - label = "R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.72e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1540, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (6.32e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1541, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (4.58e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1542, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.15e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1543, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (5.35e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (28.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1544, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.51e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (29.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1545, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.66e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1546, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.4e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (26.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1547, - label = "R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.01e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1548, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.27e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1549, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.64e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1550, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.13e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1551, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.92e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1552, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.44e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (31.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1553, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (9.57e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1554, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (8.61e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (28.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1555, - label = "R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.62e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1556, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.65e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1557, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.2e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1558, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1559, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.4e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1560, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.95e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (28.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1561, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (6.95e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (24.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1562, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (6.26e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (25.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1563, - label = "R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.63e+12, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (19.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1564, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.44e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1565, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.04e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1566, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.62e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (23.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1567, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.22e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1568, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.46e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (30.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1569, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (6.08e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (27.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1570, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (5.47e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (28.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1571, - label = "R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.3e+11, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (21.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1572, - label = "R9_SDSSSD;doublebond_intra_pri_2H;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.71e+10, 's^-1'), - n = 0.19, - alpha = 0, - E0 = (20.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aan Vandeputte small GA method""", -) - diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt index a979d963d2..0252e56351 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt @@ -1,298 +1,298 @@ C10H11-42 multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 C u0 p0 c0 {1,D} {6,S} {17,S} -3 *5 C u0 p0 c0 {4,D} {5,S} {15,S} -4 *4 C u0 p0 c0 {3,D} {7,S} {13,S} -5 *2 C u0 p0 c0 {3,S} {8,D} {14,S} -6 C u0 p0 c0 {2,S} {9,D} {16,S} -7 *1 C u1 p0 c0 {4,S} {10,S} {18,S} -8 *3 C u0 p0 c0 {5,D} {10,S} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 *4 C u0 p0 c0 {2,S} {8,D} {15,S} +6 *2 C u0 p0 c0 {3,D} {8,S} {16,S} +7 C u0 p0 c0 {4,D} {9,S} {18,S} +8 *5 C u0 p0 c0 {5,D} {6,S} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} C10H11-40 multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 C u0 p0 c0 {1,D} {3,S} {15,S} -3 C u0 p0 c0 {2,S} {7,D} {14,S} -4 *5 C u0 p0 c0 {5,S} {6,D} {13,S} -5 *2 C u1 p0 c0 {4,S} {10,S} {17,S} -6 *6 C u0 p0 c0 {4,D} {8,S} {16,S} -7 C u0 p0 c0 {3,D} {9,S} {18,S} -8 *4 C u0 p0 c0 {6,S} {9,S} {10,S} {19,S} -9 *1 C u0 p0 c0 {7,S} {8,S} {10,S} {21,S} -10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {20,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {12,S} +4 *2 C u1 p0 c0 {3,S} {7,S} {15,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {2,S} {8,D} {16,S} +7 *5 C u0 p0 c0 {4,S} {5,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} C10H11-41 multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 C u0 p0 c0 {1,D} {3,S} {15,S} -3 C u0 p0 c0 {2,S} {6,D} {14,S} -4 *5 C u0 p0 c0 {5,S} {7,D} {13,S} -5 *2 C u1 p0 c0 {4,S} {10,S} {18,S} -6 C u0 p0 c0 {3,D} {8,S} {16,S} -7 *4 C u0 p0 c0 {4,D} {9,S} {17,S} -8 C u0 p0 c0 {6,S} {9,S} {10,S} {19,S} -9 *1 C u0 p0 c0 {7,S} {8,S} {10,S} {20,S} -10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {21,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {13,S} +4 *2 C u1 p0 c0 {3,S} {7,S} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {14,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {15,S} +7 *5 C u0 p0 c0 {4,S} {6,D} {17,S} +8 C u0 p0 c0 {5,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} C7H9-36 multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {3,S} {10,S} -2 *4 C u0 p0 c0 {1,D} {4,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {8,S} -4 *1 C u1 p0 c0 {2,S} {7,S} {11,S} -5 *3 C u0 p0 c0 {3,D} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 *2 C u0 p0 c0 {3,D} {7,S} {14,S} +6 *4 C u0 p0 c0 {4,S} {7,D} {15,S} +7 *5 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} C7H9-37 multiplicity 2 -1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {3,S} {4,D} {11,S} -3 *5 C u0 p0 c0 {2,S} {5,D} {10,S} -4 *3 C u0 p0 c0 {2,D} {7,S} {12,S} -5 *6 C u0 p0 c0 {3,D} {6,S} {7,S} -6 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -7 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +3 *6 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *2 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} 3-methylcycloheptyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {20,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +6 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +8 *2 C u1 p0 c0 {5,S} {6,S} {23,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {8,S} C7H9-35 multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {3,S} {8,S} -2 *4 C u0 p0 c0 {1,D} {6,S} {10,S} -3 *2 C u1 p0 c0 {1,S} {7,S} {9,S} -4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {16,S} -7 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -8 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {14,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {15,S} +7 *5 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} C7H9-32 multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {8,S} -2 C u0 p0 c0 {1,D} {7,S} {9,S} -3 *2 C u1 p0 c0 {6,S} {7,S} {10,S} -4 *4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -6 *5 C u0 p0 c0 {1,S} {3,S} {4,S} {15,S} -7 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +1 *5 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {4,S} {5,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {15,S} +7 C u0 p0 c0 {2,S} {6,D} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} C7H9-33 multiplicity 2 -1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} -3 *2 C u0 p0 c0 {2,S} {5,D} {11,S} -4 *6 C u0 p0 c0 {2,D} {7,S} {12,S} -5 *3 C u0 p0 c0 {3,D} {7,S} {13,S} -6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -7 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *2 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} C7H9-30 multiplicity 2 -1 C u0 p0 c0 {5,D} {8,S} {9,S} -2 *6 C u0 p0 c0 {3,D} {5,S} {10,S} -3 *4 C u0 p0 c0 {2,D} {6,S} {12,S} -4 *2 C u1 p0 c0 {5,S} {7,S} {11,S} -5 *5 C u0 p0 c0 {1,D} {2,S} {4,S} -6 *1 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} -7 *3 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *2 C u1 p0 c0 {2,S} {3,S} {12,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {13,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} C7H9-31 multiplicity 2 -1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {3,S} {4,D} {10,S} -3 C u0 p0 c0 {2,S} {5,D} {11,S} -4 *2 C u0 p0 c0 {2,D} {7,S} {12,S} -5 C u0 p0 c0 {3,D} {7,S} {13,S} -6 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -7 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} C10H9-28 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {11,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *2 C u0 p0 c0 {2,S} {9,D} {18,S} -4 C u0 p0 c0 {5,B} {7,B} {14,S} -5 C u0 p0 c0 {4,B} {6,B} {15,S} -6 C u0 p0 c0 {5,B} {8,B} {16,S} -7 C u0 p0 c0 {4,B} {10,B} {13,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 *3 C u0 p0 c0 {3,D} {10,S} {19,S} -10 C u0 p0 c0 {7,B} {8,B} {9,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {9,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 *3 C u0 p0 c0 {1,S} {8,D} {17,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {4,D} {9,S} {16,S} +9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} C10H9-29 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {11,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *6 C u0 p0 c0 {2,S} {9,D} {19,S} -4 C u0 p0 c0 {5,B} {7,B} {14,S} -5 C u0 p0 c0 {4,B} {6,B} {15,S} -6 C u0 p0 c0 {5,B} {8,B} {16,S} -7 *3 C u0 p0 c0 {4,B} {10,B} {13,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 *5 C u0 p0 c0 {3,D} {10,S} {18,S} -10 *2 C u0 p0 c0 {7,B} {8,B} {9,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {2,B} {3,B} {4,S} +2 *3 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 *5 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *6 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {10,S} C_CC(C)(C)CCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u0 p0 c0 {1,S} {8,D} {19,S} +7 *1 C u1 p0 c0 {3,S} {20,S} {21,S} +8 *3 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {7,S} @@ -301,278 +301,278 @@ multiplicity 2 CC(C)_CCCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {14,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {18,S} +7 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} C10H9-32 multiplicity 2 -1 C u0 p0 c0 {2,S} {6,D} {12,S} -2 C u0 p0 c0 {1,S} {7,D} {13,S} -3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} -4 *2 C u1 p0 c0 {3,S} {9,S} {17,S} -5 *6 C u0 p0 c0 {3,D} {8,S} {14,S} -6 C u0 p0 c0 {1,D} {10,S} {15,S} -7 C u0 p0 c0 {2,D} {10,S} {16,S} -8 *4 C u0 p0 c0 {5,S} {9,S} {10,S} {18,S} -9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {19,S} -10 *1 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {6,S} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {1,S} {10,D} {15,S} +6 *2 C u1 p0 c0 {3,S} {8,S} {16,S} +7 *6 C u0 p0 c0 {2,S} {8,D} {13,S} +8 *5 C u0 p0 c0 {6,S} {7,D} {17,S} +9 C u0 p0 c0 {4,D} {10,S} {18,S} +10 C u0 p0 c0 {5,D} {9,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-20 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *3 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {14,S} +6 *1 C u1 p0 c0 {3,S} {8,S} {19,S} +7 C u0 p0 c0 {3,B} {10,B} {16,S} +8 *2 C u0 p0 c0 {4,D} {6,S} {18,S} +9 C u0 p0 c0 {5,B} {10,B} {17,S} +10 C u0 p0 c0 {7,B} {9,B} {15,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {10,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} - -C10H9-20 -multiplicity 2 -1 C u0 p0 c0 {2,B} {6,B} {14,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 *2 C u0 p0 c0 {4,S} {7,D} {15,S} -4 *1 C u1 p0 c0 {3,S} {8,S} {16,S} -5 C u0 p0 c0 {2,B} {8,B} {13,S} -6 C u0 p0 c0 {1,B} {9,B} {11,S} -7 *3 C u0 p0 c0 {3,D} {10,S} {17,S} -8 C u0 p0 c0 {4,S} {5,B} {9,B} -9 C u0 p0 c0 {6,B} {8,B} {10,S} -10 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} C10H9-21 multiplicity 2 -1 *3 C u0 p0 c0 {2,T} {11,S} -2 *2 C u0 p0 c0 {1,T} {9,S} -3 *1 C u1 p0 c0 {4,B} {8,B} -4 C u0 p0 c0 {3,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {15,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {13,S} -8 *4 C u0 p0 c0 {3,B} {7,B} {10,S} -9 *5 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} -10 *6 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 *1 C u1 p0 c0 {3,B} {7,B} +9 *2 C u0 p0 c0 {2,S} {10,T} +10 *3 C u0 p0 c0 {9,T} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {10,S} C_C(C)CCJC multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +1 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *1 C u1 p0 c0 {1,S} {3,S} {15,S} +6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} C10H9-23 multiplicity 2 -1 *1 C u1 p0 c0 {3,B} {10,B} -2 *3 C u0 p0 c0 {4,D} {11,S} {12,S} -3 C u0 p0 c0 {1,B} {5,B} {13,S} -4 *2 C u0 p0 c0 {2,D} {7,S} {19,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {8,B} {15,S} -7 *5 C u0 p0 c0 {4,S} {9,D} {18,S} -8 C u0 p0 c0 {6,B} {10,B} {16,S} -9 *6 C u0 p0 c0 {7,D} {10,S} {17,S} -10 *4 C u0 p0 c0 {1,B} {8,B} {9,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {13,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {11,S} +7 *2 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 *3 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} C10H9-24 multiplicity 2 -1 C u0 p0 c0 {2,B} {4,B} {12,S} -2 C u0 p0 c0 {1,B} {6,B} {11,S} -3 *5 C u0 p0 c0 {5,D} {7,S} {15,S} -4 C u0 p0 c0 {1,B} {8,B} {13,S} -5 *6 C u0 p0 c0 {3,D} {8,S} {14,S} -6 C u0 p0 c0 {2,B} {9,B} {16,S} -7 *2 C u1 p0 c0 {3,S} {10,S} {17,S} -8 *4 C u0 p0 c0 {4,B} {5,S} {9,B} -9 *1 C u0 p0 c0 {6,B} {8,B} {10,S} -10 *3 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} -11 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,B} {5,B} +3 *4 C u0 p0 c0 {2,B} {6,B} {7,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,B} {10,B} {19,S} +6 C u0 p0 c0 {3,B} {9,B} {16,S} +7 *6 C u0 p0 c0 {3,S} {8,D} {17,S} +8 *5 C u0 p0 c0 {4,S} {7,D} {18,S} +9 C u0 p0 c0 {6,B} {10,B} {15,S} +10 C u0 p0 c0 {5,B} {9,B} {14,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} C10H9-25 multiplicity 2 -1 C u0 p0 c0 {6,D} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {14,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {8,B} {15,S} -5 C u0 p0 c0 {3,B} {9,B} {16,S} -6 C u0 p0 c0 {1,D} {10,S} {18,S} -7 *2 C u1 p0 c0 {8,S} {10,S} {17,S} -8 *4 C u0 p0 c0 {4,B} {7,S} {9,B} -9 *1 C u0 p0 c0 {5,B} {8,B} {10,S} -10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {19,S} +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,B} {6,B} +3 *4 C u0 p0 c0 {2,B} {4,S} {7,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {16,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {14,S} +10 C u0 p0 c0 {5,D} {18,S} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} C10H9-26 multiplicity 2 -1 *1 C u1 p0 c0 {3,B} {10,B} -2 C u0 p0 c0 {4,D} {11,S} {12,S} -3 C u0 p0 c0 {1,B} {5,B} {13,S} -4 C u0 p0 c0 {2,D} {7,S} {18,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {8,B} {15,S} -7 *3 C u0 p0 c0 {4,S} {9,D} {19,S} -8 C u0 p0 c0 {6,B} {10,B} {16,S} -9 *2 C u0 p0 c0 {7,D} {10,S} {17,S} -10 *4 C u0 p0 c0 {1,B} {8,B} {9,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {13,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {11,S} +7 C u0 p0 c0 {5,S} {9,D} {15,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} C10H9-27 multiplicity 2 -1 C u0 p0 c0 {2,B} {5,B} {12,S} -2 C u0 p0 c0 {1,B} {3,B} {13,S} -3 C u0 p0 c0 {2,B} {6,B} {14,S} -4 *4 C u0 p0 c0 {7,S} {8,D} {16,S} -5 C u0 p0 c0 {1,B} {9,B} {11,S} -6 C u0 p0 c0 {3,B} {9,B} {15,S} -7 *2 C u1 p0 c0 {4,S} {10,S} {17,S} -8 *1 C u0 p0 c0 {4,D} {10,S} {18,S} -9 C u0 p0 c0 {5,B} {6,B} {10,S} -10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 *2 C u1 p0 c0 {1,S} {7,S} {12,S} +4 *1 C u0 p0 c0 {1,S} {7,D} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {14,S} +6 C u0 p0 c0 {2,B} {10,B} {18,S} +7 *4 C u0 p0 c0 {3,S} {4,D} {19,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 C u0 p0 c0 {8,B} {10,B} {16,S} +10 C u0 p0 c0 {6,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} C10H9-30 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,D} {12,S} -2 *6 C u0 p0 c0 {4,S} {6,D} {15,S} -3 C u0 p0 c0 {1,S} {7,D} {11,S} -4 *4 C u0 p0 c0 {2,S} {8,D} {16,S} -5 C u0 p0 c0 {1,D} {9,S} {13,S} -6 *5 C u0 p0 c0 {2,D} {9,S} {14,S} -7 C u0 p0 c0 {3,D} {10,S} {17,S} -8 *1 C u0 p0 c0 {4,D} {10,S} {18,S} -9 *2 C u1 p0 c0 {5,S} {6,S} {10,S} -10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 *5 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {3,D} {9,S} {14,S} +8 *4 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,D} {7,S} {15,S} +10 *6 C u0 p0 c0 {6,D} {8,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} C7H9-38 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} -3 *6 C u0 p0 c0 {1,D} {4,S} {5,S} -4 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} -6 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {7,D} +6 *2 C u1 p0 c0 {1,S} {7,S} {15,S} +7 *5 C u0 p0 c0 {5,D} {6,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} C_CC(C)CCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} -4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {2,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} @@ -581,28 +581,28 @@ multiplicity 2 3,3-dimethylcyclohexyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 *3 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +8 *2 C u1 p0 c0 {4,S} {5,S} {23,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {8,S} C6H9-3 @@ -643,37 +643,37 @@ multiplicity 2 C7H9-39 multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {8,S} -2 C u0 p0 c0 {1,D} {7,S} {9,S} -3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} -4 *5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -5 *3 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} -6 *4 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -7 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} C6H9-7 multiplicity 2 -1 *1 C u1 p0 c0 {3,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {4,D} {7,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {5,D} {11,S} -4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} -5 *6 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *5 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 *3 C u0 p0 c0 {3,D} {12,S} {13,S} +6 *1 C u1 p0 c0 {4,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} @@ -734,186 +734,186 @@ multiplicity 2 3,3-dimethylcyclobutyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} cyclopentyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} C10H9-35 multiplicity 2 -1 C u0 p0 c0 {4,D} {5,S} {15,S} -2 *5 C u0 p0 c0 {3,S} {7,D} {11,S} -3 *2 C u0 p0 c0 {2,S} {8,D} {12,S} -4 C u0 p0 c0 {1,D} {6,S} {13,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {8,S} {13,S} +3 *6 C u0 p0 c0 {1,S} {6,D} {11,S} +4 *3 C u0 p0 c0 {1,S} {7,D} {12,S} 5 C u0 p0 c0 {1,S} {9,D} {14,S} -6 *1 C u1 p0 c0 {4,S} {10,S} {18,S} -7 *6 C u0 p0 c0 {2,D} {10,S} {16,S} -8 *3 C u0 p0 c0 {3,D} {10,S} {17,S} -9 C u0 p0 c0 {5,D} {10,S} {19,S} -10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +6 *5 C u0 p0 c0 {3,D} {7,S} {15,S} +7 *2 C u0 p0 c0 {4,D} {6,S} {16,S} +8 C u0 p0 c0 {2,S} {10,D} {17,S} +9 C u0 p0 c0 {5,D} {10,S} {18,S} +10 C u0 p0 c0 {8,D} {9,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} C_CCCCCJ(C)C multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {21,S} +8 *3 C u0 p0 c0 {7,D} {22,S} {23,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {8,S} 23 H u0 p0 c0 {8,S} C7H7-9 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {7,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *6 C u0 p0 c0 {2,S} {4,D} {11,S} -4 *5 C u0 p0 c0 {3,D} {5,S} {10,S} -5 *2 C u0 p0 c0 {4,S} {6,D} {9,S} -6 *3 C u0 p0 c0 {5,D} {7,S} {12,S} -7 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {5,D} {12,S} +5 *6 C u0 p0 c0 {4,D} {6,S} {13,S} +6 *4 C u0 p0 c0 {5,S} {7,D} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} C10H9-34 multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {3,S} {13,S} -2 *4 C u0 p0 c0 {1,D} {6,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {7,D} {12,S} -4 C u0 p0 c0 {5,S} {8,D} {14,S} -5 C u0 p0 c0 {4,S} {9,D} {15,S} -6 *1 C u1 p0 c0 {2,S} {10,S} {16,S} -7 *3 C u0 p0 c0 {3,D} {10,S} {17,S} -8 C u0 p0 c0 {4,D} {10,S} {18,S} -9 C u0 p0 c0 {5,D} {10,S} {19,S} -10 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 *4 C u0 p0 c0 {2,S} {10,D} {15,S} +7 *2 C u0 p0 c0 {3,D} {10,S} {16,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {5,D} {8,S} {19,S} +10 *5 C u0 p0 c0 {6,D} {7,S} {17,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} C7H9-34 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {10,S} -3 *6 C u0 p0 c0 {1,D} {7,S} {9,S} -4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} -6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {16,S} -7 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -8 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {14,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {15,S} +7 *5 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} C9H9 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {6,D} {13,S} -3 C u0 p0 c0 {4,B} {7,B} {15,S} -4 C u0 p0 c0 {3,B} {5,B} {16,S} -5 C u0 p0 c0 {4,B} {8,B} {17,S} -6 *5 C u0 p0 c0 {2,D} {9,S} {12,S} -7 *3 C u0 p0 c0 {3,B} {9,B} {14,S} -8 C u0 p0 c0 {5,B} {9,B} {18,S} -9 *2 C u0 p0 c0 {6,S} {7,B} {8,B} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *5 C u0 p0 c0 {1,S} {8,D} {10,S} +3 *3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *4 C u0 p0 c0 {2,D} {9,S} {11,S} +9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} C_C(C)CCCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} @@ -924,10 +924,10 @@ multiplicity 2 1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} 2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} 3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *4 C u0 p0 c0 {1,S} {6,D} {7,S} +4 *4 C u0 p0 c0 {1,S} {6,S} {7,D} 5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} -6 C u0 p0 c0 {4,D} {15,S} {16,S} -7 *1 C u1 p0 c0 {4,S} {17,S} {18,S} +6 *1 C u1 p0 c0 {4,S} {17,S} {18,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} @@ -935,352 +935,352 @@ multiplicity 2 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} C7H9-49 multiplicity 2 -1 C u0 p0 c0 {3,D} {8,S} {9,S} -2 *2 C u1 p0 c0 {3,S} {6,S} {10,S} -3 *5 C u0 p0 c0 {1,D} {2,S} {4,S} -4 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} -6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {7,D} +6 *2 C u1 p0 c0 {2,S} {5,S} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} C7H9-48 multiplicity 2 -1 C u0 p0 c0 {3,D} {8,S} {9,S} -2 *2 C u1 p0 c0 {3,S} {6,S} {10,S} -3 *5 C u0 p0 c0 {1,D} {2,S} {4,S} -4 *6 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} -6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} -7 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 *6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {7,D} +6 *2 C u1 p0 c0 {2,S} {5,S} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} C7H9-43 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 C u0 p0 c0 {2,S} {5,D} {10,S} -4 *2 C u1 p0 c0 {5,S} {6,S} {12,S} -5 *4 C u0 p0 c0 {3,D} {4,S} {7,S} -6 *3 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -7 *1 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *2 C u1 p0 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} C7H9-42 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {10,S} -3 *5 C u0 p0 c0 {2,D} {5,S} {11,S} -4 *3 C u0 p0 c0 {5,D} {6,S} {12,S} -5 *2 C u0 p0 c0 {3,S} {4,D} {7,S} -6 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -7 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {12,S} +5 *5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {13,S} +7 *1 C u1 p0 c0 {6,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} C7H9-41 multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {3,S} {8,S} -2 *4 C u0 p0 c0 {1,D} {4,S} {9,S} -3 *2 C u1 p0 c0 {1,S} {5,S} {7,S} -4 *1 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 *3 C u0 p0 c0 {3,S} {4,S} {6,S} {16,S} +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +6 *4 C u0 p0 c0 {4,S} {7,D} {15,S} +7 *5 C u0 p0 c0 {5,S} {6,D} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} C7H9-40 multiplicity 2 -1 *3 C u0 p0 c0 {5,D} {8,S} {9,S} -2 C u0 p0 c0 {3,D} {4,S} {10,S} -3 C u0 p0 c0 {2,D} {5,S} {11,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {7,D} 4 *1 C u1 p0 c0 {2,S} {6,S} {12,S} -5 *2 C u0 p0 c0 {1,D} {3,S} {7,S} -6 *4 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -7 *5 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} C7H9-47 multiplicity 2 -1 C u0 p0 c0 {5,D} {8,S} {9,S} -2 *1 C u1 p0 c0 {7,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {4,D} {5,S} {12,S} -4 *3 C u0 p0 c0 {3,D} {7,S} {13,S} -5 *5 C u0 p0 c0 {1,D} {3,S} {6,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {16,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {7,D} +4 *3 C u0 p0 c0 {1,S} {5,D} {11,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} C7H9-46 multiplicity 2 -1 C u0 p0 c0 {3,D} {4,S} {8,S} -2 *2 C u1 p0 c0 {3,S} {7,S} {9,S} -3 *5 C u0 p0 c0 {1,D} {2,S} {5,S} -4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *1 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {16,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {7,D} +6 *2 C u1 p0 c0 {1,S} {5,S} {16,S} +7 C u0 p0 c0 {3,S} {5,D} {15,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} C7H9-45 multiplicity 2 -1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {3,D} {5,S} {10,S} -3 *3 C u0 p0 c0 {2,D} {6,S} {12,S} -4 C u0 p0 c0 {5,D} {6,S} {11,S} -5 *5 C u0 p0 c0 {2,S} {4,D} {7,S} -6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -7 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 *3 C u0 p0 c0 {1,S} {6,D} {13,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {14,S} +7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} C7H9-44 multiplicity 2 -1 *3 C u0 p0 c0 {5,D} {8,S} {9,S} -2 C u0 p0 c0 {4,D} {12,S} {13,S} -3 *1 C u1 p0 c0 {7,S} {10,S} {11,S} -4 C u0 p0 c0 {2,D} {6,S} {16,S} -5 *2 C u0 p0 c0 {1,D} {7,S} {14,S} -6 C u0 p0 c0 {4,S} {7,D} {15,S} -7 *4 C u0 p0 c0 {3,S} {5,S} {6,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {6,D} {8,S} +4 C u0 p0 c0 {2,S} {7,D} {10,S} +5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +6 *3 C u0 p0 c0 {3,D} {11,S} {12,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} C10H11-9 multiplicity 2 -1 C u0 p0 c0 {4,S} {6,D} {13,S} -2 *2 C u0 p0 c0 {5,D} {7,S} {14,S} -3 C u0 p0 c0 {4,D} {5,S} {17,S} -4 C u0 p0 c0 {1,S} {3,D} {15,S} -5 *3 C u0 p0 c0 {2,D} {3,S} {16,S} -6 C u0 p0 c0 {1,D} {8,S} {11,S} -7 *5 C u0 p0 c0 {2,S} {9,D} {12,S} -8 *1 C u1 p0 c0 {6,S} {10,S} {18,S} -9 *6 C u0 p0 c0 {7,D} {10,S} {19,S} -10 *4 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *1 C u1 p0 c0 {1,S} {4,S} {13,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 C u0 p0 c0 {2,S} {6,D} {15,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,D} {9,S} {17,S} +7 *2 C u0 p0 c0 {5,S} {10,D} {18,S} +8 C u0 p0 c0 {9,D} {10,S} {21,S} +9 C u0 p0 c0 {6,S} {8,D} {19,S} +10 *3 C u0 p0 c0 {7,D} {8,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} C10H11-8 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {11,S} -2 *2 C u0 p0 c0 {1,D} {4,S} {14,S} -3 *6 C u0 p0 c0 {5,S} {7,D} {15,S} -4 *5 C u0 p0 c0 {2,S} {5,D} {16,S} -5 *7 C u0 p0 c0 {3,S} {4,D} {17,S} -6 C u0 p0 c0 {1,S} {9,D} {12,S} -7 *4 C u0 p0 c0 {3,D} {8,S} {13,S} -8 *1 C u1 p0 c0 {7,S} {10,S} {18,S} -9 C u0 p0 c0 {6,D} {10,S} {19,S} -10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {4,D} {14,S} +4 C u0 p0 c0 {3,D} {6,S} {16,S} +5 *4 C u0 p0 c0 {2,S} {8,D} {17,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {15,S} +7 *2 C u0 p0 c0 {6,D} {9,S} {18,S} +8 *6 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *5 C u0 p0 c0 {7,S} {10,D} {20,S} +10 *7 C u0 p0 c0 {8,S} {9,D} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} C10H9-39 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {11,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *6 C u0 p0 c0 {2,S} {9,D} {19,S} -4 C u0 p0 c0 {5,D} {7,S} {16,S} -5 C u0 p0 c0 {4,D} {6,S} {18,S} -6 C u0 p0 c0 {5,S} {8,D} {17,S} -7 *3 C u0 p0 c0 {4,S} {10,D} {13,S} -8 C u0 p0 c0 {6,D} {10,S} {14,S} -9 *5 C u0 p0 c0 {3,D} {10,S} {15,S} -10 *2 C u0 p0 c0 {7,D} {8,S} {9,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {3,S} - -C10H9-38 -multiplicity 2 -1 C u0 p0 c0 {3,S} {6,D} {12,S} -2 *5 C u0 p0 c0 {4,D} {5,S} {11,S} -3 C u0 p0 c0 {1,S} {8,D} {13,S} -4 *4 C u0 p0 c0 {2,D} {7,S} {15,S} -5 *2 C u0 p0 c0 {2,S} {9,D} {14,S} -6 C u0 p0 c0 {1,D} {9,S} {16,S} -7 *1 C u1 p0 c0 {4,S} {10,S} {18,S} -8 C u0 p0 c0 {3,D} {10,S} {17,S} -9 *3 C u0 p0 c0 {5,D} {6,S} {10,S} -10 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u0 p0 c0 {1,D} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 *5 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u0 p0 c0 {3,D} {6,S} {15,S} +8 *6 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {10,S} +C10H9-38 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 *2 C u0 p0 c0 {2,D} {10,S} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {19,S} +7 C u0 p0 c0 {4,D} {9,S} {16,S} +8 *4 C u0 p0 c0 {3,S} {10,D} {18,S} +9 C u0 p0 c0 {6,D} {7,S} {15,S} +10 *5 C u0 p0 c0 {5,S} {8,D} {14,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} + CC_CCCCJ multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {1,S} {3,D} {10,S} -3 *2 C u0 p0 c0 {2,D} {4,S} {11,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +1 *5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {14,S} +6 *1 C u1 p0 c0 {2,S} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} C10H9-33 multiplicity 2 -1 C u0 p0 c0 {2,S} {6,D} {12,S} -2 C u0 p0 c0 {1,S} {7,D} {13,S} -3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} -4 *2 C u1 p0 c0 {3,S} {9,S} {17,S} -5 *4 C u0 p0 c0 {3,D} {8,S} {16,S} -6 C u0 p0 c0 {1,D} {10,S} {14,S} -7 C u0 p0 c0 {2,D} {10,S} {15,S} -8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {18,S} -9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {19,S} -10 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {6,S} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {13,S} +5 C u0 p0 c0 {1,S} {10,D} {14,S} +6 *2 C u1 p0 c0 {3,S} {8,S} {16,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {15,S} +8 *5 C u0 p0 c0 {6,S} {7,D} {17,S} +9 C u0 p0 c0 {4,D} {10,S} {18,S} +10 C u0 p0 c0 {5,D} {9,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} - +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + C_CC(C)(C)CCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {2,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} @@ -1289,293 +1289,293 @@ multiplicity 2 C10H9-31 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,D} {15,S} -2 C u0 p0 c0 {1,S} {6,D} {16,S} -3 *5 C u0 p0 c0 {4,S} {7,D} {13,S} -4 *2 C u0 p0 c0 {3,S} {8,D} {14,S} -5 C u0 p0 c0 {1,D} {9,S} {11,S} -6 C u0 p0 c0 {2,D} {9,S} {12,S} -7 *6 C u0 p0 c0 {3,D} {10,S} {17,S} -8 *3 C u0 p0 c0 {4,D} {10,S} {18,S} -9 *1 C u1 p0 c0 {5,S} {6,S} {10,S} -10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 *6 C u0 p0 c0 {1,S} {7,D} {12,S} +4 *3 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {9,D} {14,S} +6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 *5 C u0 p0 c0 {3,D} {8,S} {16,S} +8 *2 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {5,D} {10,S} {18,S} +10 C u0 p0 c0 {6,D} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {10,S} C10H11-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {12,S} -2 C u0 p0 c0 {1,S} {6,D} {11,S} -3 C u0 p0 c0 {1,D} {7,S} {13,S} -4 *6 C u0 p0 c0 {5,D} {8,S} {14,S} -5 *4 C u0 p0 c0 {4,D} {9,S} {15,S} -6 C u0 p0 c0 {2,D} {10,S} {16,S} -7 *2 C u1 p0 c0 {3,S} {8,S} {10,S} -8 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} -9 *1 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} -10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {21,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {17,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {16,S} +8 C u0 p0 c0 {4,S} {10,D} {21,S} +9 C u0 p0 c0 {5,D} {10,S} {19,S} +10 C u0 p0 c0 {8,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} C10H9-37 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,D} {13,S} -2 C u0 p0 c0 {1,S} {7,D} {12,S} -3 *5 C u0 p0 c0 {5,D} {6,S} {11,S} -4 C u0 p0 c0 {1,D} {8,S} {14,S} -5 *4 C u0 p0 c0 {3,D} {9,S} {16,S} -6 *2 C u1 p0 c0 {3,S} {10,S} {15,S} -7 C u0 p0 c0 {2,D} {10,S} {17,S} -8 C u0 p0 c0 {4,S} {9,S} {10,S} {18,S} -9 *1 C u0 p0 c0 {5,S} {8,S} {10,S} {19,S} -10 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {14,S} +5 C u0 p0 c0 {1,S} {10,D} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {13,S} +7 *4 C u0 p0 c0 {3,S} {8,D} {15,S} +8 *5 C u0 p0 c0 {4,S} {7,D} {17,S} +9 C u0 p0 c0 {6,D} {10,S} {19,S} +10 C u0 p0 c0 {5,D} {9,S} {18,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {9,S} C10H9-36 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,D} {12,S} -2 C u0 p0 c0 {1,S} {5,D} {13,S} -3 *5 C u0 p0 c0 {4,S} {6,D} {11,S} -4 *2 C u1 p0 c0 {3,S} {9,S} {16,S} -5 C u0 p0 c0 {2,D} {8,S} {17,S} -6 *6 C u0 p0 c0 {3,D} {10,S} {14,S} -7 C u0 p0 c0 {1,D} {10,S} {15,S} -8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {19,S} -9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {18,S} -10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {6,S} {11,S} +4 *6 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 *2 C u1 p0 c0 {3,S} {8,S} {15,S} +7 C u0 p0 c0 {2,S} {10,D} {16,S} +8 *5 C u0 p0 c0 {4,D} {6,S} {17,S} +9 C u0 p0 c0 {5,D} {10,S} {18,S} +10 C u0 p0 c0 {7,D} {9,S} {19,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} CC(C)_CCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {15,S} +6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} 4,4-dimethylcyclohexyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {5,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *3 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {2,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +8 *2 C u1 p0 c0 {4,S} {5,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {8,S} 3,3-dimethylcyclopentyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 *2 C u1 p0 c0 {3,S} {4,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} C7H7-14 multiplicity 2 -1 C u0 p0 c0 {5,D} {8,S} {9,S} -2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} -3 *2 C u1 p0 c0 {2,S} {7,S} {11,S} -4 *4 C u0 p0 c0 {2,D} {6,S} {12,S} -5 C u0 p0 c0 {1,D} {6,S} {7,S} -6 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {14,S} -7 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {13,S} -8 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {7,D} +4 *2 C u1 p0 c0 {2,S} {6,S} {10,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {11,S} +6 *5 C u0 p0 c0 {4,S} {5,D} {12,S} +7 C u0 p0 c0 {3,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} 3-methylcyclohexyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 *3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 *2 C u1 p0 c0 {4,S} {5,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} C10H11-3 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,D} {12,S} -2 *2 C u0 p0 c0 {1,S} {6,D} {13,S} -3 C u0 p0 c0 {4,D} {7,S} {11,S} -4 C u0 p0 c0 {3,D} {8,S} {17,S} -5 *7 C u0 p0 c0 {1,D} {9,S} {15,S} -6 *3 C u0 p0 c0 {2,D} {9,S} {16,S} -7 *1 C u1 p0 c0 {3,S} {10,S} {14,S} -8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *6 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} -10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} +5 *7 C u0 p0 c0 {2,S} {9,D} {16,S} +6 *3 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 *5 C u0 p0 c0 {5,D} {10,S} {20,S} +10 *2 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} C7H7-13 multiplicity 2 -1 C u0 p0 c0 {7,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {3,S} {6,D} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,D} {12,S} -4 *4 C u0 p0 c0 {3,D} {5,S} {13,S} -5 *1 C u1 p0 c0 {4,S} {7,S} {14,S} -6 *3 C u0 p0 c0 {2,D} {7,S} {10,S} -7 C u0 p0 c0 {1,D} {5,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {7,D} +2 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 *2 C u0 p0 c0 {3,D} {5,S} {9,S} +5 *5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 *4 C u0 p0 c0 {2,S} {5,D} {11,S} +7 C u0 p0 c0 {1,D} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} C7H7-10 multiplicity 2 -1 *6 C u0 p0 c0 {2,D} {3,S} {9,S} -2 *5 C u0 p0 c0 {1,D} {4,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {5,D} {10,S} -4 *2 C u1 p0 c0 {2,S} {7,S} {11,S} -5 *1 C u0 p0 c0 {3,D} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} -7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u1 p0 c0 {1,S} {6,S} {11,S} +5 *4 C u0 p0 c0 {3,D} {7,S} {14,S} +6 *5 C u0 p0 c0 {4,S} {7,D} {12,S} +7 *6 C u0 p0 c0 {5,S} {6,D} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} C7H7-11 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {9,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,D} {5,S} {10,S} -4 C u0 p0 c0 {2,D} {7,S} {11,S} -5 *2 C u1 p0 c0 {3,S} {6,S} {7,S} -6 *1 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} -7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {12,S} +7 C u0 p0 c0 {5,D} {6,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} C_C(C)CCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +1 *5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *1 C u1 p0 c0 {2,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} @@ -1583,167 +1583,167 @@ multiplicity 2 C7H7-16 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {7,S} -2 C u0 p0 c0 {1,D} {8,S} {9,S} -3 *5 C u0 p0 c0 {4,S} {5,D} {10,S} -4 *2 C u0 p0 c0 {3,S} {6,D} {11,S} -5 *6 C u0 p0 c0 {3,D} {7,S} {12,S} -6 *3 C u0 p0 c0 {4,D} {7,S} {13,S} -7 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} -8 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *5 C u0 p0 c0 {2,D} {5,S} {11,S} +5 *2 C u0 p0 c0 {3,D} {4,S} {12,S} +6 C u0 p0 c0 {7,D} {13,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} C10H7-4 multiplicity 2 -1 *2 C u1 p0 c0 {2,D} {9,S} -2 *3 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *1 C u0 p0 c0 {2,S} {8,D} {17,S} -4 C u0 p0 c0 {5,B} {6,B} {13,S} -5 C u0 p0 c0 {4,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {9,B} {12,S} -7 C u0 p0 c0 {5,B} {10,B} {15,S} -8 *4 C u0 p0 c0 {3,D} {10,S} {16,S} -9 *5 C u0 p0 c0 {1,S} {6,B} {10,B} -10 *6 C u0 p0 c0 {7,B} {8,S} {9,B} -11 H u0 p0 c0 {2,S} +1 *6 C u0 p0 c0 {2,B} {3,B} {4,S} +2 *5 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 *4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {3,B} {6,B} {13,S} +8 *1 C u0 p0 c0 {4,D} {9,S} {16,S} +9 *3 C u0 p0 c0 {8,S} {10,D} {17,S} +10 *2 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {9,S} C10H7-3 multiplicity 2 -1 *3 C u0 p0 c0 {3,T} {11,S} -2 *1 C u1 p0 c0 {4,D} {12,S} -3 *2 C u0 p0 c0 {1,T} {9,S} -4 *4 C u0 p0 c0 {2,D} {10,S} {13,S} -5 C u0 p0 c0 {6,B} {7,B} {15,S} -6 C u0 p0 c0 {5,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {9,B} {14,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 *5 C u0 p0 c0 {3,S} {7,B} {10,B} -10 *6 C u0 p0 c0 {4,S} {8,B} {9,B} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} +1 *6 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *5 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 *4 C u0 p0 c0 {1,S} {9,D} {15,S} +8 *2 C u0 p0 c0 {2,S} {10,T} +9 *1 C u1 p0 c0 {7,D} {16,S} +10 *3 C u0 p0 c0 {8,T} {17,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} C10H7-2 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,D} -2 *5 C u0 p0 c0 {1,S} {6,D} {11,S} -3 *3 C u0 p0 c0 {1,D} {9,S} {12,S} -4 C u0 p0 c0 {5,B} {7,B} {14,S} -5 C u0 p0 c0 {4,B} {8,B} {13,S} -6 *6 C u0 p0 c0 {2,D} {10,S} {16,S} -7 C u0 p0 c0 {4,B} {10,B} {15,S} -8 C u0 p0 c0 {5,B} {9,B} {17,S} -9 *1 C u0 p0 c0 {3,S} {8,B} {10,B} -10 *4 C u0 p0 c0 {6,S} {7,B} {9,B} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} +1 *4 C u0 p0 c0 {2,B} {3,B} {5,S} +2 *1 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 *6 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {3,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {11,S} +8 *3 C u0 p0 c0 {2,S} {10,D} {17,S} +9 *5 C u0 p0 c0 {5,D} {10,S} {16,S} +10 *2 C u1 p0 c0 {8,D} {9,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} 17 H u0 p0 c0 {8,S} 3-methylcyclobutyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {11,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {14,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} cycloheptyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *7 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *3 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} +6 *5 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} +7 *2 C u1 p0 c0 {5,S} {6,S} {20,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} CC(C)_CCCCCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {16,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {21,S} {22,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {23,S} {24,S} -9 *1 C u1 p0 c0 {8,S} {25,S} {26,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {2,S} {9,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {8,D} +8 *2 C u0 p0 c0 {3,S} {7,D} {24,S} +9 *1 C u1 p0 c0 {4,S} {25,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} 24 H u0 p0 c0 {8,S} 25 H u0 p0 c0 {9,S} 26 H u0 p0 c0 {9,S} C_CCCCCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {3,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {4,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} @@ -1752,103 +1752,103 @@ multiplicity 2 C10H11-19 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,D} {13,S} -2 C u0 p0 c0 {1,S} {7,D} {12,S} -3 *5 C u0 p0 c0 {5,D} {6,S} {11,S} -4 C u0 p0 c0 {1,D} {8,S} {14,S} -5 *4 C u0 p0 c0 {3,D} {9,S} {17,S} -6 *2 C u1 p0 c0 {3,S} {10,S} {15,S} -7 C u0 p0 c0 {2,D} {10,S} {16,S} -8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *1 C u0 p0 c0 {5,S} {10,S} {20,S} {21,S} -10 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {16,S} +5 C u0 p0 c0 {1,S} {10,D} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 *4 C u0 p0 c0 {3,S} {8,D} {18,S} +8 *5 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {21,S} +10 C u0 p0 c0 {5,D} {9,S} {20,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {9,S} 1-methylcyclobutyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {4,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} C10H11-18 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {4,D} {15,S} -3 *2 C u0 p0 c0 {4,S} {6,D} {14,S} -4 *5 C u0 p0 c0 {2,D} {3,S} {17,S} -5 C u0 p0 c0 {7,S} {8,D} {18,S} -6 *3 C u0 p0 c0 {3,D} {9,S} {13,S} -7 C u0 p0 c0 {5,S} {9,D} {16,S} -8 C u0 p0 c0 {5,D} {10,S} {19,S} -9 C u0 p0 c0 {6,S} {7,D} {10,S} -10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *3 C u0 p0 c0 {2,S} {7,D} {14,S} +5 C u0 p0 c0 {2,D} {6,S} {17,S} +6 C u0 p0 c0 {3,D} {5,S} {19,S} +7 *2 C u0 p0 c0 {4,D} {8,S} {15,S} +8 *5 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {16,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} C7H9-50 multiplicity 2 -1 C u0 p0 c0 {5,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {3,D} {5,S} {10,S} -3 *3 C u0 p0 c0 {2,D} {6,S} {11,S} -4 *1 C u1 p0 c0 {6,S} {7,S} {12,S} -5 *5 C u0 p0 c0 {1,D} {2,S} {7,S} -6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -7 *4 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {7,D} +4 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +5 *3 C u0 p0 c0 {2,S} {6,D} {13,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} C_CC(C)(C)CJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} @@ -1856,25 +1856,25 @@ multiplicity 2 C_CCCC(C)(C)CJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {5,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u0 p0 c0 {3,S} {8,D} {19,S} +7 *1 C u1 p0 c0 {1,S} {20,S} {21,S} +8 *3 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {8,S} @@ -1882,192 +1882,192 @@ multiplicity 2 C9H11-6 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {7,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *6 C u0 p0 c0 {2,S} {4,D} {12,S} -4 *5 C u0 p0 c0 {3,D} {5,S} {11,S} -5 *2 C u0 p0 c0 {4,S} {6,D} {13,S} -6 *3 C u0 p0 c0 {5,D} {8,S} {14,S} -7 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} -8 C u0 p0 c0 {6,S} {9,S} {17,S} {18,S} -9 C u0 p0 c0 {7,S} {8,S} {19,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {2,S} {5,D} {16,S} +5 *2 C u0 p0 c0 {4,D} {6,S} {19,S} +6 *5 C u0 p0 c0 {5,S} {7,D} {17,S} +7 *6 C u0 p0 c0 {6,D} {8,S} {18,S} +8 *4 C u0 p0 c0 {7,S} {9,D} {20,S} +9 *1 C u1 p0 c0 {3,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} C7H9-25 multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {8,S} -2 C u0 p0 c0 {1,D} {6,S} {9,S} -3 *2 C u1 p0 c0 {5,S} {6,S} {10,S} -4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -6 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {15,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {16,S} +7 C u0 p0 c0 {4,S} {6,D} {15,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} C9H11-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {11,S} -2 C u0 p0 c0 {1,S} {4,D} {10,S} -3 C u0 p0 c0 {1,D} {5,S} {12,S} -4 C u0 p0 c0 {2,D} {9,S} {13,S} -5 *2 C u1 p0 c0 {3,S} {6,S} {9,S} -6 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} -8 *1 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} -9 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} C9H11-5 multiplicity 2 -1 *6 C u0 p0 c0 {2,D} {3,S} {11,S} -2 *5 C u0 p0 c0 {1,D} {4,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *2 C u1 p0 c0 {2,S} {9,S} {13,S} -5 *1 C u0 p0 c0 {3,D} {6,S} {9,S} -6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} -8 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} -9 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +6 *2 C u1 p0 c0 {1,S} {8,S} {17,S} +7 *4 C u0 p0 c0 {5,D} {9,S} {20,S} +8 *5 C u0 p0 c0 {6,S} {9,D} {18,S} +9 *6 C u0 p0 c0 {7,S} {8,D} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} C9H11-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {11,S} -2 C u0 p0 c0 {1,S} {4,D} {10,S} -3 C u0 p0 c0 {1,D} {5,S} {12,S} -4 C u0 p0 c0 {2,D} {8,S} {13,S} -5 *2 C u1 p0 c0 {3,S} {8,S} {9,S} -6 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} -7 *1 C u0 p0 c0 {8,S} {9,S} {17,S} {18,S} -8 *3 C u0 p0 c0 {4,S} {5,S} {7,S} {19,S} -9 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} C10H9-22 multiplicity 2 -1 *2 C u1 p0 c0 {2,D} {9,S} -2 *3 C u0 p0 c0 {1,D} {7,S} {11,S} -3 C u0 p0 c0 {4,B} {6,B} {13,S} -4 C u0 p0 c0 {3,B} {5,B} {14,S} -5 C u0 p0 c0 {4,B} {7,B} {15,S} -6 C u0 p0 c0 {3,B} {8,B} {12,S} -7 *1 C u0 p0 c0 {2,S} {5,B} {8,B} -8 *4 C u0 p0 c0 {6,B} {7,B} {10,S} -9 *5 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} -10 *6 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,B} {5,B} +4 *1 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {6,B} {7,B} {17,S} +9 *3 C u0 p0 c0 {4,S} {10,D} {19,S} +10 *2 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} C7H9-24 multiplicity 2 -1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {3,S} {4,D} {10,S} -3 C u0 p0 c0 {2,S} {5,D} {11,S} -4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} -5 C u0 p0 c0 {3,D} {7,S} {13,S} -6 *5 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -7 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *3 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {3,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} C10H11-5 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} -2 C u0 p0 c0 {5,D} {6,S} {13,S} -3 *2 C u1 p0 c0 {1,S} {9,S} {14,S} -4 *4 C u0 p0 c0 {1,D} {7,S} {15,S} -5 C u0 p0 c0 {2,D} {8,S} {12,S} -6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} -7 *1 C u0 p0 c0 {4,S} {8,S} {9,S} {19,S} -8 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} -9 *3 C u0 p0 c0 {3,S} {7,S} {10,S} {20,S} -10 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {14,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {13,S} +5 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 *2 C u1 p0 c0 {3,S} {10,S} {19,S} +8 *4 C u0 p0 c0 {4,S} {10,D} {20,S} +9 C u0 p0 c0 {5,S} {6,D} {18,S} +10 *5 C u0 p0 c0 {7,S} {8,D} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} 21 H u0 p0 c0 {10,S} C_CC(C)CJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} +5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} @@ -2075,182 +2075,182 @@ multiplicity 2 C4H5-6 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {4,D} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *1 C u1 p0 c0 {4,S} {7,S} {8,S} -4 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -5 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {4,D} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *3 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} C10H11-4 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} -2 C u0 p0 c0 {5,D} {6,S} {13,S} -3 *2 C u1 p0 c0 {1,S} {7,S} {15,S} -4 *7 C u0 p0 c0 {1,D} {8,S} {12,S} -5 C u0 p0 c0 {2,D} {9,S} {14,S} -6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} -7 *3 C u0 p0 c0 {3,S} {8,S} {9,S} {20,S} -8 *6 C u0 p0 c0 {4,S} {7,S} {10,S} {18,S} -9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {19,S} -10 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {13,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {14,S} +5 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {19,S} +7 *2 C u1 p0 c0 {4,S} {10,S} {20,S} +8 *7 C u0 p0 c0 {2,S} {10,D} {17,S} +9 C u0 p0 c0 {5,S} {6,D} {18,S} +10 *5 C u0 p0 c0 {7,S} {8,D} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {10,S} C_CCCCCCJC multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {20,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +1 *7 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {20,S} +7 *2 C u0 p0 c0 {4,S} {8,D} {21,S} +8 *3 C u0 p0 c0 {7,D} {22,S} {23,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {8,S} 23 H u0 p0 c0 {8,S} C6H9-8 multiplicity 2 -1 *6 C u0 p0 c0 {2,D} {4,S} {7,S} -2 *4 C u0 p0 c0 {1,D} {5,S} {8,S} -3 *2 C u1 p0 c0 {4,S} {6,S} {9,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -5 *1 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -6 *3 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {15,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {14,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {5,S} C10H11-11 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {4,D} {11,S} -2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} -3 C u0 p0 c0 {6,D} {8,S} {16,S} -4 *7 C u0 p0 c0 {1,D} {9,S} {14,S} -5 *3 C u0 p0 c0 {2,D} {9,S} {15,S} -6 C u0 p0 c0 {3,D} {10,S} {13,S} -7 *1 C u1 p0 c0 {8,S} {10,S} {17,S} -8 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} -9 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {21,S} -10 *4 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {4,S} {8,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {16,S} +6 *7 C u0 p0 c0 {2,S} {9,D} {17,S} +7 *3 C u0 p0 c0 {2,S} {10,D} {18,S} +8 C u0 p0 c0 {3,S} {5,D} {19,S} +9 *5 C u0 p0 c0 {6,D} {10,S} {20,S} +10 *2 C u0 p0 c0 {7,D} {9,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} C7H9-14 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {10,S} -2 *2 C u0 p0 c0 {1,S} {5,D} {8,S} -3 *4 C u0 p0 c0 {1,D} {4,S} {9,S} -4 *1 C u1 p0 c0 {3,S} {7,S} {11,S} -5 *3 C u0 p0 c0 {2,D} {7,S} {12,S} -6 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} -7 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +4 *3 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *2 C u0 p0 c0 {4,D} {7,S} {14,S} +6 *4 C u0 p0 c0 {3,S} {7,D} {15,S} +7 *5 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} C_CCCCJ(C)C multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {18,S} +7 *3 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} C_CCCCJC multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {14,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {15,S} +6 *3 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} C_C(C)CCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} +5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} @@ -2258,27 +2258,27 @@ multiplicity 2 CC_CCCCCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,D} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {1,D} {4,S} {13,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {21,S} +7 *3 C u0 p0 c0 {5,S} {6,D} {20,S} +8 *1 C u1 p0 c0 {4,S} {22,S} {23,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} 20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} 22 H u0 p0 c0 {8,S} 23 H u0 p0 c0 {8,S} @@ -2297,75 +2297,75 @@ multiplicity 2 C6H7-9 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} -3 *4 C u0 p0 c0 {1,D} {5,S} {8,S} -4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} -5 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {13,S} -6 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 *2 C u1 p0 c0 {2,S} {6,S} {12,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {11,S} +6 *5 C u0 p0 c0 {4,S} {5,D} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} C6H7-8 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} -3 *6 C u0 p0 c0 {1,D} {5,S} {8,S} -4 *1 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {12,S} -6 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 *2 C u1 p0 c0 {2,S} {6,S} {12,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {11,S} +6 *5 C u0 p0 c0 {4,S} {5,D} {13,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {6,S} C10H11-12 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} -2 C u0 p0 c0 {5,D} {6,S} {14,S} -3 *2 C u1 p0 c0 {1,S} {9,S} {15,S} -4 *7 C u0 p0 c0 {1,D} {7,S} {13,S} -5 C u0 p0 c0 {2,D} {8,S} {12,S} -6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} -7 *6 C u0 p0 c0 {4,S} {8,S} {9,S} {19,S} -8 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} -9 *3 C u0 p0 c0 {3,S} {7,S} {10,S} {20,S} -10 *1 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {14,S} +4 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {13,S} +5 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 *2 C u1 p0 c0 {3,S} {10,S} {20,S} +8 *7 C u0 p0 c0 {4,S} {10,D} {18,S} +9 C u0 p0 c0 {5,S} {6,D} {19,S} +10 *5 C u0 p0 c0 {7,S} {8,D} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {10,S} C_CCC(C)CJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {12,S} -5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {4,S} {16,S} {17,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} @@ -2373,24 +2373,24 @@ multiplicity 2 C10H11-10 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,D} {12,S} -2 C u0 p0 c0 {1,S} {6,D} {13,S} -3 *5 C u0 p0 c0 {4,D} {5,S} {11,S} -4 *6 C u0 p0 c0 {3,D} {8,S} {14,S} -5 *2 C u1 p0 c0 {3,S} {9,S} {16,S} -6 C u0 p0 c0 {2,D} {9,S} {17,S} -7 C u0 p0 c0 {1,D} {10,S} {15,S} -8 *4 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *3 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} -10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {9,D} {16,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {17,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 *6 C u0 p0 c0 {3,S} {8,D} {15,S} +8 *5 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {4,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} @@ -2461,18 +2461,18 @@ multiplicity 2 C6H7-7 multiplicity 2 -1 *1 C u1 p0 c0 {6,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {3,S} {4,D} {9,S} -3 *2 C u0 p0 c0 {2,S} {5,D} {10,S} -4 *6 C u0 p0 c0 {2,D} {6,S} {11,S} -5 *3 C u0 p0 c0 {3,D} {6,S} {12,S} -6 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *5 C u0 p0 c0 {2,D} {5,S} {10,S} +5 *2 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *1 C u1 p0 c0 {1,S} {12,S} {13,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {6,S} C6H7-6 @@ -2493,152 +2493,152 @@ multiplicity 2 C10H9-11 multiplicity 2 -1 C u0 p0 c0 {8,D} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {5,B} {16,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {7,B} {15,S} -5 C u0 p0 c0 {2,B} {9,B} {13,S} -6 *2 C u1 p0 c0 {7,S} {8,S} {17,S} -7 *5 C u0 p0 c0 {4,B} {6,S} {9,B} -8 *3 C u0 p0 c0 {1,D} {6,S} {10,S} -9 *4 C u0 p0 c0 {5,B} {7,B} {10,S} -10 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {6,B} +3 *3 C u0 p0 c0 {1,S} {5,S} {10,D} +4 *5 C u0 p0 c0 {2,B} {5,S} {7,B} +5 *2 C u1 p0 c0 {3,S} {4,S} {17,S} +6 C u0 p0 c0 {2,B} {8,B} {13,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {14,S} +10 C u0 p0 c0 {3,D} {18,S} {19,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} C10H9-10 multiplicity 2 -1 *2 C u1 p0 c0 {7,D} {9,S} -2 C u0 p0 c0 {3,S} {5,D} {12,S} -3 C u0 p0 c0 {2,S} {4,D} {13,S} -4 C u0 p0 c0 {3,D} {7,S} {14,S} -5 C u0 p0 c0 {2,D} {8,S} {11,S} -6 *4 C u0 p0 c0 {8,D} {10,S} {15,S} -7 *5 C u0 p0 c0 {1,D} {4,S} {8,S} -8 *6 C u0 p0 c0 {5,S} {6,D} {7,S} -9 *3 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} -10 *1 C u0 p0 c0 {6,S} {9,S} {18,S} {19,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 *6 C u0 p0 c0 {4,S} {5,D} {6,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {10,D} +5 *4 C u0 p0 c0 {1,S} {3,D} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {4,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {18,S} +10 *2 C u1 p0 c0 {2,S} {4,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} C10H9-13 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,D} {14,S} -2 C u0 p0 c0 {1,S} {3,D} {12,S} -3 C u0 p0 c0 {2,D} {6,S} {13,S} -4 C u0 p0 c0 {1,D} {7,S} {11,S} -5 *6 C u0 p0 c0 {6,D} {9,S} {15,S} -6 *5 C u0 p0 c0 {3,S} {5,D} {7,S} -7 *2 C u1 p0 c0 {4,S} {6,S} {10,S} -8 *1 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} -9 *4 C u0 p0 c0 {5,S} {8,S} {10,S} {18,S} -10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +5 *5 C u0 p0 c0 {4,S} {6,D} {8,S} +6 *6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 C u0 p0 c0 {4,S} {9,D} {16,S} +8 C u0 p0 c0 {5,S} {10,D} {18,S} +9 C u0 p0 c0 {7,D} {10,S} {19,S} +10 C u0 p0 c0 {8,D} {9,S} {17,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} 1,3-dimethylcyclobutyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} C10H9-15 multiplicity 2 -1 *3 C u0 p0 c0 {8,D} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {5,B} {17,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {7,B} {15,S} -5 C u0 p0 c0 {2,B} {9,B} {13,S} -6 *1 C u1 p0 c0 {7,S} {8,S} {16,S} -7 C u0 p0 c0 {4,B} {6,S} {9,B} -8 *2 C u0 p0 c0 {1,D} {6,S} {10,S} -9 C u0 p0 c0 {5,B} {7,B} {10,S} -10 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 *2 C u0 p0 c0 {1,S} {5,S} {10,D} +4 C u0 p0 c0 {2,B} {5,S} {7,B} +5 *1 C u1 p0 c0 {3,S} {4,S} {16,S} +6 C u0 p0 c0 {2,B} {8,B} {13,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {14,S} +10 *3 C u0 p0 c0 {3,D} {18,S} {19,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} C10H9-14 multiplicity 2 -1 *1 C u1 p0 c0 {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {5,D} {16,S} -3 C u0 p0 c0 {2,S} {4,D} {14,S} -4 C u0 p0 c0 {3,D} {8,S} {15,S} -5 C u0 p0 c0 {2,D} {9,S} {13,S} -6 *6 C u0 p0 c0 {8,D} {10,S} {17,S} -7 *3 C u0 p0 c0 {9,D} {10,S} {18,S} -8 *5 C u0 p0 c0 {4,S} {6,D} {9,S} -9 *2 C u0 p0 c0 {5,S} {7,D} {8,S} -10 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {19,S} +1 *4 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {6,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {7,S} +4 *6 C u0 p0 c0 {1,S} {2,D} {12,S} +5 *3 C u0 p0 c0 {1,S} {3,D} {13,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {3,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {15,S} +10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} C_CCCC(C)CJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {5,S} {19,S} {20,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {3,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {1,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} @@ -2646,138 +2646,138 @@ multiplicity 2 C10H9-16 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {14,S} -2 C u0 p0 c0 {1,B} {4,B} {12,S} -3 C u0 p0 c0 {1,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {6,B} {8,S} -6 C u0 p0 c0 {4,B} {5,B} {10,S} -7 *2 C u1 p0 c0 {8,S} {9,S} {10,S} -8 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} -9 *3 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} -10 *1 C u0 p0 c0 {6,S} {7,S} {9,S} {19,S} -11 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,B} {8,B} +6 C u0 p0 c0 {3,S} {5,B} {7,B} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} C10H9-19 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {14,S} -2 C u0 p0 c0 {1,B} {4,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {13,S} -5 *2 C u1 p0 c0 {9,S} {10,S} {15,S} -6 C u0 p0 c0 {3,B} {7,B} {8,S} -7 C u0 p0 c0 {4,B} {6,B} {9,S} -8 C u0 p0 c0 {6,S} {10,S} {16,S} {17,S} -9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} -10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {19,S} -11 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,B} {8,B} +5 C u0 p0 c0 {3,S} {4,B} {7,B} +6 *2 C u1 p0 c0 {1,S} {2,S} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} C10H9-18 multiplicity 2 -1 *2 C u1 p0 c0 {2,D} {9,S} -2 *5 C u0 p0 c0 {1,D} {7,S} {11,S} -3 C u0 p0 c0 {4,B} {6,B} {15,S} -4 C u0 p0 c0 {3,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {8,B} {12,S} -7 *6 C u0 p0 c0 {2,S} {5,B} {8,B} -8 *4 C u0 p0 c0 {6,B} {7,B} {10,S} -9 *3 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} -10 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,B} {5,B} +4 *6 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {6,B} {7,B} {16,S} +9 *5 C u0 p0 c0 {4,S} {10,D} {19,S} +10 *2 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} C10H11-16 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {17,S} -3 *5 C u0 p0 c0 {2,D} {6,S} {13,S} -4 C u0 p0 c0 {5,S} {7,D} {14,S} -5 C u0 p0 c0 {4,S} {8,D} {15,S} -6 *2 C u0 p0 c0 {3,S} {9,D} {16,S} -7 C u0 p0 c0 {4,D} {10,S} {18,S} -8 C u0 p0 c0 {5,D} {10,S} {19,S} -9 *3 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *3 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,D} {6,S} {16,S} +6 C u0 p0 c0 {3,D} {5,S} {17,S} +7 *2 C u0 p0 c0 {4,D} {8,S} {18,S} +8 *5 C u0 p0 c0 {7,S} {9,D} {15,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} C10H11-7 multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,D} {13,S} -2 *6 C u0 p0 c0 {1,S} {7,D} {11,S} -3 *5 C u0 p0 c0 {1,D} {5,S} {12,S} -4 C u0 p0 c0 {6,D} {8,S} {14,S} -5 *2 C u1 p0 c0 {3,S} {9,S} {17,S} -6 C u0 p0 c0 {4,D} {9,S} {15,S} -7 *4 C u0 p0 c0 {2,D} {10,S} {16,S} -8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *3 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} -10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {7,D} {16,S} +5 *4 C u0 p0 c0 {1,S} {8,D} {17,S} +6 *2 C u1 p0 c0 {2,S} {9,S} {18,S} +7 C u0 p0 c0 {3,S} {4,D} {15,S} +8 *6 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *5 C u0 p0 c0 {6,S} {10,D} {20,S} +10 *7 C u0 p0 c0 {8,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} C_CCCCCJC multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {17,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {17,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {18,S} +7 *3 C u0 p0 c0 {6,D} {19,S} {20,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} @@ -2803,18 +2803,18 @@ multiplicity 2 C6H9 multiplicity 2 1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {4,D} {5,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {5,D} 3 *2 C u0 p0 c0 {1,S} {6,D} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +5 C u0 p0 c0 {2,D} {10,S} {11,S} 6 *3 C u0 p0 c0 {3,D} {14,S} {15,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} @@ -2856,19 +2856,19 @@ multiplicity 2 C7H7-15 multiplicity 2 -1 C u0 p0 c0 {5,D} {8,S} {9,S} -2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} -3 *2 C u1 p0 c0 {2,S} {7,S} {12,S} -4 *6 C u0 p0 c0 {2,D} {6,S} {11,S} -5 *1 C u0 p0 c0 {1,D} {6,S} {7,S} -6 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {13,S} -7 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {14,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,D} +4 *2 C u1 p0 c0 {2,S} {6,S} {11,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {10,S} +6 *5 C u0 p0 c0 {4,S} {5,D} {12,S} +7 C u0 p0 c0 {3,D} {13,S} {14,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} C7H9 @@ -2911,143 +2911,143 @@ multiplicity 2 1 *6 C u0 p0 c0 {3,S} {5,D} {10,S} 2 *5 C u0 p0 c0 {3,D} {4,S} {11,S} 3 *7 C u0 p0 c0 {1,S} {2,D} {12,S} -4 *2 C u0 p0 c0 {2,S} {6,D} {8,S} -5 *4 C u0 p0 c0 {1,D} {7,S} {9,S} -6 *3 C u0 p0 c0 {4,D} {13,S} {14,S} -7 *1 C u1 p0 c0 {5,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {2,S} {7,D} {8,S} +5 *4 C u0 p0 c0 {1,D} {6,S} {9,S} +6 *1 C u1 p0 c0 {5,S} {15,S} {16,S} +7 *3 C u0 p0 c0 {4,D} {13,S} {14,S} 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} C7H9-16 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {7,S} {10,S} -3 *7 C u0 p0 c0 {1,D} {6,S} {9,S} -4 *4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -6 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {15,S} -7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {2,S} {7,S} {15,S} +6 *7 C u0 p0 c0 {1,S} {7,D} {14,S} +7 *5 C u0 p0 c0 {5,S} {6,D} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {7,S} C10H9-12 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {4,D} -2 C u0 p0 c0 {1,D} {11,S} {12,S} -3 *1 C u1 p0 c0 {9,S} {13,S} {14,S} -4 *2 C u0 p0 c0 {1,D} {10,S} {15,S} -5 C u0 p0 c0 {6,B} {8,B} {19,S} -6 C u0 p0 c0 {5,B} {7,B} {17,S} -7 C u0 p0 c0 {6,B} {10,B} {18,S} -8 C u0 p0 c0 {5,B} {9,B} {16,S} -9 *4 C u0 p0 c0 {3,S} {8,B} {10,B} -10 *5 C u0 p0 c0 {4,S} {7,B} {9,B} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *4 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *2 C u0 p0 c0 {1,S} {10,D} {15,S} +8 *1 C u1 p0 c0 {2,S} {16,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *3 C u0 p0 c0 {7,D} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} C7H7-8 multiplicity 2 -1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} -2 *7 C u0 p0 c0 {3,D} {5,S} {12,S} -3 *5 C u0 p0 c0 {2,D} {4,S} {11,S} -4 *2 C u0 p0 c0 {3,S} {6,D} {13,S} -5 *6 C u0 p0 c0 {2,S} {7,D} {10,S} -6 *3 C u0 p0 c0 {4,D} {7,S} {14,S} -7 *4 C u0 p0 c0 {1,S} {5,D} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +1 *4 C u0 p0 c0 {2,D} {3,S} {7,S} +2 *6 C u0 p0 c0 {1,D} {4,S} {8,S} +3 *3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 *7 C u0 p0 c0 {2,S} {5,D} {10,S} +5 *5 C u0 p0 c0 {4,D} {6,S} {9,S} +6 *2 C u0 p0 c0 {3,D} {5,S} {11,S} +7 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} C10H11-6 multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {3,S} {13,S} -2 *4 C u0 p0 c0 {1,D} {5,S} {12,S} -3 *2 C u0 p0 c0 {1,S} {6,D} {11,S} -4 C u0 p0 c0 {7,D} {8,S} {17,S} -5 *1 C u1 p0 c0 {2,S} {9,S} {14,S} -6 *3 C u0 p0 c0 {3,D} {10,S} {15,S} -7 C u0 p0 c0 {4,D} {9,S} {16,S} -8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} -10 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *3 C u0 p0 c0 {1,S} {9,D} {16,S} +5 C u0 p0 c0 {2,S} {7,D} {17,S} +6 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +7 C u0 p0 c0 {3,S} {5,D} {18,S} +8 *4 C u0 p0 c0 {6,S} {10,D} {20,S} +9 *2 C u0 p0 c0 {4,D} {10,S} {19,S} +10 *5 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} 21 H u0 p0 c0 {10,S} C_CCCJCC multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {14,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {15,S} +6 *3 C u0 p0 c0 {5,D} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} C_C(C)CCCCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u0 p0 c0 {3,S} {5,S} {8,D} +7 *1 C u1 p0 c0 {4,S} {20,S} {21,S} +8 *3 C u0 p0 c0 {6,D} {22,S} {23,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} 20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {8,S} @@ -3055,89 +3055,89 @@ multiplicity 2 C10H9-5 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {12,S} -2 C u0 p0 c0 {1,B} {4,B} {13,S} -3 C u0 p0 c0 {1,B} {8,B} {11,S} -4 C u0 p0 c0 {2,B} {9,B} {14,S} -5 *2 C u0 p0 c0 {6,D} {8,S} {15,S} -6 *3 C u0 p0 c0 {5,D} {10,S} {16,S} -7 *1 C u1 p0 c0 {9,S} {10,S} {17,S} -8 *5 C u0 p0 c0 {3,B} {5,S} {9,B} -9 *4 C u0 p0 c0 {4,B} {7,S} {8,B} -10 C u0 p0 c0 {6,S} {7,S} {18,S} {19,S} -11 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {3,B} {4,S} {8,B} +3 *5 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {14,S} +5 *3 C u0 p0 c0 {1,S} {6,D} {13,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {2,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} C10H11-15 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,D} {12,S} -2 C u0 p0 c0 {1,S} {6,D} {13,S} -3 *5 C u0 p0 c0 {4,D} {7,S} {11,S} -4 *4 C u0 p0 c0 {3,D} {8,S} {17,S} -5 C u0 p0 c0 {1,D} {9,S} {14,S} -6 C u0 p0 c0 {2,D} {9,S} {15,S} -7 *2 C u1 p0 c0 {3,S} {10,S} {16,S} -8 *1 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} -10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {17,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 *4 C u0 p0 c0 {3,S} {8,D} {18,S} +8 *5 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} C10H9-17 multiplicity 2 -1 *2 C u0 p0 c0 {2,D} {4,D} -2 *3 C u0 p0 c0 {1,D} {11,S} {12,S} -3 *1 C u1 p0 c0 {9,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {1,D} {10,S} {15,S} -5 C u0 p0 c0 {6,B} {7,B} {19,S} -6 C u0 p0 c0 {5,B} {8,B} {17,S} -7 C u0 p0 c0 {5,B} {9,B} {16,S} -8 C u0 p0 c0 {6,B} {10,B} {18,S} -9 *4 C u0 p0 c0 {3,S} {7,B} {10,B} -10 *6 C u0 p0 c0 {4,S} {8,B} {9,B} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {5,S} +1 *6 C u0 p0 c0 {2,B} {4,B} {7,S} +2 *4 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 *5 C u0 p0 c0 {1,S} {10,D} {15,S} +8 *1 C u1 p0 c0 {2,S} {16,S} {17,S} +9 *3 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *2 C u0 p0 c0 {7,D} {9,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} C7H9-15 multiplicity 2 -1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} -3 *2 C u0 p0 c0 {2,S} {5,D} {11,S} -4 *7 C u0 p0 c0 {2,D} {7,S} {12,S} -5 *3 C u0 p0 c0 {3,D} {7,S} {13,S} -6 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -7 *6 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 *7 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *2 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} C7H9-8 @@ -3161,77 +3161,77 @@ multiplicity 2 C_CCCJC multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {11,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +5 *3 C u0 p0 c0 {4,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 4-methylcyclohexyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *3 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 *2 C u1 p0 c0 {4,S} {5,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} C7H9-17 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} -3 *4 C u0 p0 c0 {1,D} {6,S} {10,S} -4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -6 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {15,S} -7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {2,S} {7,S} {14,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {15,S} +7 *5 C u0 p0 c0 {5,S} {6,D} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} C_CCCCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {3,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} @@ -3240,188 +3240,188 @@ multiplicity 2 C7H9-11 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 *6 C u0 p0 c0 {1,D} {7,S} {10,S} -4 *3 C u0 p0 c0 {2,D} {7,S} {11,S} -5 *1 C u1 p0 c0 {6,S} {7,S} {12,S} -6 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -7 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {16,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {13,S} +5 *3 C u0 p0 c0 {1,S} {7,D} {14,S} +6 *5 C u0 p0 c0 {4,D} {7,S} {15,S} +7 *2 C u0 p0 c0 {5,D} {6,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-28 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *5 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {7,D} {10,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {8,S} +5 *3 C u0 p0 c0 {1,D} {11,S} {12,S} +6 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -C7H9-28 +C10H11-24 multiplicity 2 -1 *1 C u1 p0 c0 {4,S} {10,S} {11,S} -2 C u0 p0 c0 {5,D} {12,S} {13,S} -3 *3 C u0 p0 c0 {7,D} {8,S} {9,S} -4 *4 C u0 p0 c0 {1,S} {6,D} {14,S} -5 C u0 p0 c0 {2,D} {7,S} {16,S} -6 *5 C u0 p0 c0 {4,D} {7,S} {15,S} -7 *2 C u0 p0 c0 {3,D} {5,S} {6,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {2,S} {7,D} {8,S} +5 *2 C u1 p0 c0 {1,S} {10,S} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {9,S} {19,S} +8 *6 C u0 p0 c0 {4,S} {10,D} {18,S} +9 C u0 p0 c0 {6,D} {7,S} {20,S} +10 *5 C u0 p0 c0 {5,S} {8,D} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} - -C10H11-24 -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,D} {13,S} -2 *5 C u0 p0 c0 {4,D} {6,S} {14,S} -3 C u0 p0 c0 {1,S} {7,D} {12,S} -4 *6 C u0 p0 c0 {2,D} {7,S} {11,S} -5 C u0 p0 c0 {1,D} {9,S} {15,S} -6 *2 C u1 p0 c0 {2,S} {10,S} {16,S} -7 *4 C u0 p0 c0 {3,D} {4,S} {9,S} -8 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} -9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} -10 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} C10H11-25 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {17,S} -3 *6 C u0 p0 c0 {2,D} {6,S} {16,S} -4 *5 C u0 p0 c0 {5,S} {7,D} {13,S} -5 *2 C u0 p0 c0 {4,S} {8,D} {14,S} -6 *7 C u0 p0 c0 {3,S} {9,D} {15,S} -7 *10 C u0 p0 c0 {4,D} {10,S} {18,S} -8 *3 C u0 p0 c0 {5,D} {10,S} {19,S} -9 *8 C u0 p0 c0 {6,D} {10,S} {20,S} -10 *9 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +1 *9 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *10 C u0 p0 c0 {1,S} {5,D} {12,S} +3 *3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *8 C u0 p0 c0 {1,S} {7,D} {14,S} +5 *5 C u0 p0 c0 {2,D} {6,S} {15,S} +6 *2 C u0 p0 c0 {3,D} {5,S} {16,S} +7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} 2,2-dimethylcyclobutyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} C10H11-14 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,D} {5,S} {17,S} -3 C u0 p0 c0 {4,S} {6,D} {14,S} -4 C u0 p0 c0 {3,S} {9,D} {15,S} -5 *5 C u0 p0 c0 {2,S} {8,D} {13,S} -6 C u0 p0 c0 {3,D} {7,S} {16,S} -7 *1 C u1 p0 c0 {6,S} {10,S} {20,S} -8 *6 C u0 p0 c0 {5,D} {10,S} {18,S} -9 C u0 p0 c0 {4,D} {10,S} {19,S} -10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u1 p0 c0 {1,S} {7,S} {14,S} +3 *6 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {8,S} {17,S} +6 *5 C u0 p0 c0 {3,D} {9,S} {15,S} +7 C u0 p0 c0 {2,S} {8,D} {18,S} +8 C u0 p0 c0 {5,S} {7,D} {16,S} +9 *2 C u0 p0 c0 {6,S} {10,D} {19,S} +10 *3 C u0 p0 c0 {9,D} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} 2-methylcycloheptyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *2 C u1 p0 c0 {1,S} {4,S} {13,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 *7 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 *5 C u0 p0 c0 {5,S} {8,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +8 *2 C u1 p0 c0 {1,S} {6,S} {23,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {8,S} C7H9-12 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {10,S} -3 *6 C u0 p0 c0 {1,D} {5,S} {9,S} -4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {14,S} -6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {5,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {3,S} {7,S} {15,S} +6 *6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 *5 C u0 p0 c0 {5,S} {6,D} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {7,S} C7H9-13 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} -3 *4 C u0 p0 c0 {1,D} {5,S} {10,S} -4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {14,S} -6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} -7 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {5,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {3,S} {7,S} {14,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {15,S} +7 *5 C u0 p0 c0 {5,S} {6,D} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} @@ -3434,383 +3434,383 @@ multiplicity 2 C7H9-18 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {10,S} -2 *2 C u0 p0 c0 {1,S} {5,D} {8,S} -3 *4 C u0 p0 c0 {1,D} {4,S} {9,S} -4 *1 C u1 p0 c0 {3,S} {6,S} {11,S} -5 *3 C u0 p0 c0 {2,D} {7,S} {12,S} -6 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -7 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +4 *3 C u0 p0 c0 {2,S} {5,D} {13,S} +5 *2 C u0 p0 c0 {4,D} {7,S} {14,S} +6 *4 C u0 p0 c0 {3,S} {7,D} {15,S} +7 *5 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} C7H9-29 multiplicity 2 -1 *1 C u1 p0 c0 {4,S} {12,S} {13,S} -2 *3 C u0 p0 c0 {5,D} {10,S} {11,S} -3 C u0 p0 c0 {7,D} {8,S} {9,S} -4 *4 C u0 p0 c0 {1,S} {6,D} {16,S} -5 *2 C u0 p0 c0 {2,D} {7,S} {15,S} -6 *6 C u0 p0 c0 {4,D} {7,S} {14,S} -7 *5 C u0 p0 c0 {3,D} {5,S} {6,S} -8 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *6 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {9,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {10,S} +5 C u0 p0 c0 {1,D} {11,S} {12,S} +6 *1 C u1 p0 c0 {4,S} {15,S} {16,S} +7 *3 C u0 p0 c0 {3,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} 2,2-dimethylcycloheptyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 *2 C u1 p0 c0 {1,S} {5,S} {16,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {21,S} {22,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {23,S} {24,S} -9 *1 C u0 p0 c0 {1,S} {8,S} {25,S} {26,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 *7 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 *5 C u0 p0 c0 {5,S} {9,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +8 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +9 *2 C u1 p0 c0 {1,S} {6,S} {26,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {8,S} 24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {9,S} C7H7-3 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {8,S} -2 *4 C u0 p0 c0 {1,D} {7,S} {11,S} -3 *5 C u0 p0 c0 {4,S} {5,D} {9,S} -4 *2 C u0 p0 c0 {3,S} {6,D} {10,S} -5 *7 C u0 p0 c0 {3,D} {7,S} {12,S} -6 *3 C u0 p0 c0 {4,D} {7,S} {13,S} -7 *6 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *7 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *5 C u0 p0 c0 {2,D} {5,S} {11,S} +5 *2 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {13,S} +7 *1 C u1 p0 c0 {6,D} {14,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} C10H11-17 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,D} {13,S} -2 *5 C u0 p0 c0 {5,D} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,D} {11,S} -4 C u0 p0 c0 {1,D} {8,S} {14,S} -5 *4 C u0 p0 c0 {2,D} {9,S} {16,S} -6 *2 C u1 p0 c0 {2,S} {10,S} {15,S} -7 C u0 p0 c0 {3,D} {8,S} {10,S} -8 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} -9 *1 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} -10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *2 C u1 p0 c0 {1,S} {9,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {3,S} {10,D} {16,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 *5 C u0 p0 c0 {5,S} {6,D} {20,S} +10 C u0 p0 c0 {7,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} C10H11-39 multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 C u0 p0 c0 {1,D} {3,S} {17,S} -3 C u0 p0 c0 {2,S} {6,D} {16,S} -4 *5 C u0 p0 c0 {5,S} {8,D} {13,S} -5 *2 C u0 p0 c0 {4,S} {9,D} {14,S} -6 C u0 p0 c0 {3,D} {7,S} {15,S} -7 *1 C u1 p0 c0 {6,S} {10,S} {20,S} -8 *6 C u0 p0 c0 {4,D} {10,S} {18,S} -9 *3 C u0 p0 c0 {5,D} {10,S} {19,S} -10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u1 p0 c0 {1,S} {7,S} {14,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {13,S} +5 *5 C u0 p0 c0 {3,D} {6,S} {15,S} +6 *2 C u0 p0 c0 {4,D} {5,S} {16,S} +7 C u0 p0 c0 {2,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} C10H11-38 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {4,D} {15,S} -3 *2 C u0 p0 c0 {4,S} {5,D} {14,S} -4 *5 C u0 p0 c0 {2,D} {3,S} {17,S} -5 *3 C u0 p0 c0 {3,D} {9,S} {13,S} -6 C u0 p0 c0 {7,D} {9,S} {16,S} -7 C u0 p0 c0 {6,D} {10,S} {19,S} -8 C u0 p0 c0 {9,D} {10,S} {18,S} -9 C u0 p0 c0 {5,S} {6,S} {8,D} -10 C u0 p0 c0 {7,S} {8,S} {20,S} {21,S} +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {2,S} {4,D} {18,S} +6 *3 C u0 p0 c0 {2,S} {7,D} {15,S} +7 *2 C u0 p0 c0 {6,D} {8,S} {16,S} +8 *5 C u0 p0 c0 {7,S} {9,D} {19,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {17,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} C10H11-37 multiplicity 2 -1 *5 C u0 p0 c0 {4,D} {5,S} {12,S} -2 C u0 p0 c0 {3,D} {7,S} {11,S} -3 C u0 p0 c0 {2,D} {8,S} {14,S} -4 *4 C u0 p0 c0 {1,D} {9,S} {16,S} -5 *2 C u1 p0 c0 {1,S} {10,S} {15,S} -6 C u0 p0 c0 {7,D} {8,S} {13,S} -7 C u0 p0 c0 {2,S} {6,D} {10,S} -8 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} -9 *1 C u0 p0 c0 {4,S} {10,S} {19,S} {20,S} -10 *3 C u0 p0 c0 {5,S} {7,S} {9,S} {21,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 *2 C u1 p0 c0 {1,S} {10,S} {18,S} +6 C u0 p0 c0 {3,S} {4,D} {16,S} +7 *4 C u0 p0 c0 {2,S} {10,D} {19,S} +8 C u0 p0 c0 {3,S} {9,D} {17,S} +9 C u0 p0 c0 {4,S} {8,D} {20,S} +10 *5 C u0 p0 c0 {5,S} {7,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} C10H11-36 multiplicity 2 -1 *7 C u0 p0 c0 {2,D} {3,S} {13,S} -2 *5 C u0 p0 c0 {1,D} {5,S} {14,S} -3 *6 C u0 p0 c0 {1,S} {7,D} {12,S} -4 C u0 p0 c0 {6,D} {7,S} {11,S} -5 *2 C u1 p0 c0 {2,S} {9,S} {16,S} -6 C u0 p0 c0 {4,D} {8,S} {15,S} -7 *4 C u0 p0 c0 {3,D} {4,S} {10,S} -8 C u0 p0 c0 {6,S} {10,S} {17,S} {18,S} -9 *3 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} -10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 *2 C u1 p0 c0 {3,S} {9,S} {17,S} +6 C u0 p0 c0 {2,S} {7,D} {16,S} +7 C u0 p0 c0 {4,S} {6,D} {18,S} +8 *6 C u0 p0 c0 {4,D} {10,S} {19,S} +9 *5 C u0 p0 c0 {5,S} {10,D} {21,S} +10 *7 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} C10H11-35 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,D} {4,S} {17,S} -3 *7 C u0 p0 c0 {4,D} {5,S} {15,S} -4 *5 C u0 p0 c0 {2,S} {3,D} {16,S} -5 *6 C u0 p0 c0 {3,S} {9,D} {14,S} -6 C u0 p0 c0 {7,D} {9,S} {13,S} -7 C u0 p0 c0 {6,D} {10,S} {19,S} -8 *1 C u1 p0 c0 {9,S} {10,S} {18,S} -9 *4 C u0 p0 c0 {5,D} {6,S} {8,S} -10 C u0 p0 c0 {7,S} {8,S} {20,S} {21,S} +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {3,S} {5,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {2,S} {4,D} {15,S} +6 *6 C u0 p0 c0 {2,D} {7,S} {16,S} +7 *7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 *5 C u0 p0 c0 {7,D} {9,S} {18,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {19,S} +10 *3 C u0 p0 c0 {9,D} {20,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} C10H11-34 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {13,S} -2 C u0 p0 c0 {1,S} {5,D} {14,S} -3 C u0 p0 c0 {1,D} {7,S} {11,S} -4 *5 C u0 p0 c0 {6,D} {7,S} {12,S} -5 C u0 p0 c0 {2,D} {9,S} {16,S} -6 *4 C u0 p0 c0 {4,D} {10,S} {15,S} -7 *2 C u1 p0 c0 {3,S} {4,S} {9,S} -8 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} -9 *3 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} -10 *1 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 *5 C u0 p0 c0 {4,S} {5,D} {19,S} +8 C u0 p0 c0 {4,S} {10,D} {18,S} +9 C u0 p0 c0 {6,D} {10,S} {21,S} +10 C u0 p0 c0 {8,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} C10H11-33 multiplicity 2 -1 C u0 p0 c0 {3,B} {5,B} {15,S} -2 C u0 p0 c0 {3,B} {7,B} {16,S} -3 C u0 p0 c0 {1,B} {2,B} {17,S} -4 *4 C u0 p0 c0 {6,D} {8,S} {14,S} -5 *3 C u0 p0 c0 {1,B} {9,B} {11,S} -6 *5 C u0 p0 c0 {4,D} {9,S} {13,S} -7 C u0 p0 c0 {2,B} {9,B} {12,S} -8 *1 C u1 p0 c0 {4,S} {10,S} {18,S} -9 *2 C u0 p0 c0 {5,B} {6,S} {7,B} -10 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {10,S} +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *2 C u0 p0 c0 {4,B} {5,S} {6,B} +3 *1 C u1 p0 c0 {1,S} {7,S} {14,S} +4 *3 C u0 p0 c0 {2,B} {8,B} {15,S} +5 *5 C u0 p0 c0 {2,S} {7,D} {17,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 *4 C u0 p0 c0 {3,S} {5,D} {18,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {6,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} C10H11-32 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {11,S} -2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} -3 *6 C u0 p0 c0 {1,D} {9,S} {15,S} -4 C u0 p0 c0 {6,D} {8,S} {14,S} -5 *3 C u0 p0 c0 {2,D} {10,S} {16,S} -6 C u0 p0 c0 {4,D} {10,S} {13,S} -7 *1 C u1 p0 c0 {8,S} {9,S} {10,S} -8 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} -9 *4 C u0 p0 c0 {3,S} {7,S} {19,S} {20,S} -10 C u0 p0 c0 {5,S} {6,S} {7,S} {21,S} +1 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 *3 C u0 p0 c0 {1,S} {10,D} {19,S} +7 C u0 p0 c0 {2,S} {5,D} {17,S} +8 *6 C u0 p0 c0 {3,S} {9,D} {18,S} +9 *5 C u0 p0 c0 {8,D} {10,S} {20,S} +10 *2 C u0 p0 c0 {6,D} {9,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} C10H11-31 multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {4,S} {11,S} -2 *6 C u0 p0 c0 {1,D} {7,S} {14,S} -3 C u0 p0 c0 {5,D} {6,S} {13,S} -4 *2 C u1 p0 c0 {1,S} {9,S} {15,S} -5 C u0 p0 c0 {3,D} {8,S} {12,S} -6 C u0 p0 c0 {3,S} {10,S} {16,S} {17,S} -7 *4 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} -8 C u0 p0 c0 {5,S} {9,S} {10,S} {20,S} -9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {21,S} -10 *1 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 *2 C u1 p0 c0 {3,S} {10,S} {20,S} +8 C u0 p0 c0 {4,S} {6,D} {18,S} +9 *6 C u0 p0 c0 {5,S} {10,D} {19,S} +10 *5 C u0 p0 c0 {7,S} {9,D} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} C10H11-30 multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {4,S} {11,S} -2 *7 C u0 p0 c0 {1,D} {7,S} {13,S} -3 C u0 p0 c0 {5,D} {6,S} {12,S} -4 *2 C u1 p0 c0 {1,S} {9,S} {15,S} -5 C u0 p0 c0 {3,D} {8,S} {14,S} -6 C u0 p0 c0 {3,S} {10,S} {16,S} {17,S} -7 *6 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} -8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {20,S} -9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {21,S} -10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {8,D} {19,S} +7 *2 C u1 p0 c0 {3,S} {10,S} {20,S} +8 C u0 p0 c0 {4,S} {6,D} {17,S} +9 *7 C u0 p0 c0 {5,S} {10,D} {18,S} +10 *5 C u0 p0 c0 {7,S} {9,D} {21,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} C_CCCJ(C)C multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +1 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {15,S} +6 *3 C u0 p0 c0 {5,D} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} C_CCCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} @@ -3834,44 +3834,44 @@ multiplicity 2 C9H11 multiplicity 2 -1 *1 C u1 p0 c0 {9,S} {10,S} {11,S} -2 C u0 p0 c0 {3,B} {5,B} {13,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {6,B} {15,S} -5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} -6 C u0 p0 c0 {4,B} {7,B} {16,S} -7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} -8 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} -9 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {20,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {4,B} {5,B} +4 *3 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {1,S} {19,S} {20,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {9,S} C_CCC(C)CCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {6,S} {13,S} -5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} @@ -3880,195 +3880,195 @@ multiplicity 2 C10H9-4 multiplicity 2 -1 C u0 p0 c0 {2,B} {4,B} {14,S} -2 C u0 p0 c0 {1,B} {3,B} {12,S} -3 C u0 p0 c0 {2,B} {6,B} {13,S} -4 C u0 p0 c0 {1,B} {7,B} {11,S} -5 *2 C u1 p0 c0 {6,S} {9,S} {15,S} -6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} -7 *6 C u0 p0 c0 {4,B} {6,B} {10,S} -8 *1 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} -9 *3 C u0 p0 c0 {5,S} {8,S} {10,S} {19,S} -10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {18,S} -11 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {1,S} {5,B} {7,B} +5 *5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {15,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} C10H9-7 multiplicity 2 -1 C u0 p0 c0 {9,D} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {5,B} {16,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {7,B} {15,S} -5 C u0 p0 c0 {2,B} {8,B} {13,S} -6 *2 C u1 p0 c0 {7,S} {10,S} {17,S} -7 *5 C u0 p0 c0 {4,B} {6,S} {8,B} -8 *4 C u0 p0 c0 {5,B} {7,B} {9,S} -9 *1 C u0 p0 c0 {1,D} {8,S} {10,S} -10 *3 C u0 p0 c0 {6,S} {9,S} {18,S} {19,S} +1 *3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,D} +3 *4 C u0 p0 c0 {2,S} {4,B} {7,B} +4 *5 C u0 p0 c0 {3,B} {5,S} {6,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {4,B} {9,B} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {15,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} C10H9-6 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {12,S} -2 C u0 p0 c0 {1,B} {4,B} {13,S} -3 C u0 p0 c0 {1,B} {6,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {14,S} -5 *2 C u1 p0 c0 {6,S} {9,S} {15,S} -6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} -7 *4 C u0 p0 c0 {4,B} {6,B} {10,S} -8 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} -9 *3 C u0 p0 c0 {5,S} {8,S} {10,S} {18,S} -10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} -11 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 *5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {15,S} +7 C u0 p0 c0 {4,B} {10,B} {19,S} +8 C u0 p0 c0 {5,B} {9,B} {16,S} +9 C u0 p0 c0 {8,B} {10,B} {17,S} +10 C u0 p0 c0 {7,B} {9,B} {18,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} C10H11 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {8,D} {13,S} -3 C u0 p0 c0 {4,B} {6,B} {15,S} -4 C u0 p0 c0 {3,B} {5,B} {16,S} -5 C u0 p0 c0 {4,B} {7,B} {17,S} -6 *3 C u0 p0 c0 {3,B} {9,B} {14,S} -7 C u0 p0 c0 {5,B} {9,B} {18,S} -8 *6 C u0 p0 c0 {2,D} {10,S} {19,S} -9 *2 C u0 p0 c0 {6,B} {7,B} {10,S} -10 *5 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *6 C u0 p0 c0 {1,S} {9,D} {13,S} +4 *3 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 *4 C u0 p0 c0 {3,D} {10,S} {14,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} C10H9-3 multiplicity 2 -1 *1 C u1 p0 c0 {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {5,B} {17,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {8,B} {15,S} -5 C u0 p0 c0 {2,B} {9,B} {13,S} -6 *2 C u0 p0 c0 {7,D} {8,S} {16,S} -7 *3 C u0 p0 c0 {6,D} {10,S} {18,S} -8 *5 C u0 p0 c0 {4,B} {6,S} {9,B} -9 *6 C u0 p0 c0 {5,B} {8,B} {10,S} -10 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {3,B} {5,B} +3 *5 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 *2 C u0 p0 c0 {3,S} {4,D} {16,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {5,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {14,S} +10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} C10H9-2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {14,S} -2 C u0 p0 c0 {1,B} {4,B} {12,S} -3 C u0 p0 c0 {1,B} {9,B} {13,S} -4 C u0 p0 c0 {2,B} {8,B} {11,S} -5 *4 C u0 p0 c0 {6,D} {8,S} {15,S} -6 *1 C u0 p0 c0 {5,D} {10,S} {17,S} -7 *2 C u1 p0 c0 {9,S} {10,S} {16,S} -8 *6 C u0 p0 c0 {4,B} {5,S} {9,B} -9 *5 C u0 p0 c0 {3,B} {7,S} {8,B} -10 *3 C u0 p0 c0 {6,S} {7,S} {18,S} {19,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +1 *3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {3,B} {4,S} {7,B} +3 *6 C u0 p0 c0 {2,B} {6,S} {8,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {13,S} +5 *1 C u0 p0 c0 {1,S} {6,D} {14,S} +6 *4 C u0 p0 c0 {3,S} {5,D} {19,S} +7 C u0 p0 c0 {2,B} {9,B} {17,S} +8 C u0 p0 c0 {3,B} {10,B} {15,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {16,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} C10H9-9 multiplicity 2 -1 *2 C u0 p0 c0 {2,D} {9,D} -2 *3 C u0 p0 c0 {1,D} {11,S} {12,S} -3 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {3,S} {10,D} {15,S} -5 C u0 p0 c0 {6,S} {8,D} {17,S} -6 C u0 p0 c0 {5,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {9,S} {19,S} -8 C u0 p0 c0 {5,D} {10,S} {16,S} -9 *5 C u0 p0 c0 {1,D} {7,S} {10,S} -10 *6 C u0 p0 c0 {4,D} {8,S} {9,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *5 C u0 p0 c0 {1,S} {4,S} {10,D} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 *4 C u0 p0 c0 {1,D} {8,S} {11,S} +6 C u0 p0 c0 {3,D} {7,S} {13,S} +7 C u0 p0 c0 {4,D} {6,S} {14,S} +8 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +9 *3 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *2 C u0 p0 c0 {2,D} {9,D} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} C10H9-8 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {9,S} -2 C u0 p0 c0 {1,D} {11,S} {12,S} -3 *3 C u0 p0 c0 {6,D} {13,S} {14,S} -4 C u0 p0 c0 {5,B} {7,B} {18,S} -5 C u0 p0 c0 {4,B} {8,B} {16,S} -6 *2 C u0 p0 c0 {3,D} {10,S} {19,S} -7 C u0 p0 c0 {4,B} {9,B} {15,S} -8 C u0 p0 c0 {5,B} {10,B} {17,S} -9 *4 C u0 p0 c0 {1,S} {7,B} {10,B} -10 *5 C u0 p0 c0 {6,S} {8,B} {9,B} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *4 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *2 C u0 p0 c0 {1,S} {8,D} {15,S} +8 *3 C u0 p0 c0 {7,D} {16,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} 2,2-dimethylcyclopentyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} +1 *5 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *3 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} @@ -4076,224 +4076,224 @@ multiplicity 2 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} C_CCCCCCJ(C)C multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -9 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +1 *7 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +8 *2 C u0 p0 c0 {4,S} {9,D} {24,S} +9 *3 C u0 p0 c0 {8,D} {25,S} {26,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} 18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} 25 H u0 p0 c0 {9,S} 26 H u0 p0 c0 {9,S} 2,2-dimethylcyclohexyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 *5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *3 C u0 p0 c0 {4,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {8,S} CC(C)_CCCCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {15,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *2 C u0 p0 c0 {2,S} {6,D} {21,S} +8 *1 C u1 p0 c0 {3,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} 21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {8,S} 23 H u0 p0 c0 {8,S} 1-methylcyclohexyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *3 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {4,S} {5,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} C7H7-12 multiplicity 2 -1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {5,D} {11,S} -3 C u0 p0 c0 {2,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {6,S} {13,S} -5 C u0 p0 c0 {2,D} {7,S} {12,S} -6 *3 C u0 p0 c0 {4,S} {7,D} {14,S} -7 *2 C u0 p0 c0 {1,S} {5,S} {6,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 *3 C u0 p0 c0 {1,D} {6,S} {12,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {8,S} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} C10H11-20 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {4,D} {18,S} -3 C u0 p0 c0 {5,S} {7,D} {14,S} -4 *5 C u0 p0 c0 {2,D} {6,S} {13,S} -5 C u0 p0 c0 {3,S} {8,D} {15,S} -6 *2 C u0 p0 c0 {4,S} {9,D} {16,S} -7 C u0 p0 c0 {3,D} {9,S} {17,S} -8 C u0 p0 c0 {5,D} {10,S} {19,S} -9 *3 C u0 p0 c0 {6,D} {7,S} {10,S} -10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *2 C u0 p0 c0 {2,D} {8,S} {17,S} +5 C u0 p0 c0 {2,S} {7,D} {18,S} +6 C u0 p0 c0 {3,D} {7,S} {16,S} +7 C u0 p0 c0 {5,D} {6,S} {15,S} +8 *5 C u0 p0 c0 {4,S} {9,D} {14,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} C10H11-21 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {4,D} {18,S} -3 *2 C u0 p0 c0 {5,S} {6,D} {14,S} -4 *6 C u0 p0 c0 {2,D} {7,S} {17,S} -5 *5 C u0 p0 c0 {3,S} {8,D} {16,S} -6 *3 C u0 p0 c0 {3,D} {9,S} {13,S} -7 *7 C u0 p0 c0 {4,S} {9,D} {15,S} -8 *10 C u0 p0 c0 {5,D} {10,S} {19,S} -9 *8 C u0 p0 c0 {6,S} {7,D} {10,S} -10 *9 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +1 *9 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *8 C u0 p0 c0 {1,S} {4,S} {5,D} +3 *10 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *3 C u0 p0 c0 {2,S} {7,D} {14,S} +5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} +6 *5 C u0 p0 c0 {3,D} {7,S} {17,S} +7 *2 C u0 p0 c0 {4,D} {6,S} {15,S} +8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} C10H11-22 multiplicity 2 -1 *6 C u0 p0 c0 {3,S} {5,D} {13,S} -2 *5 C u0 p0 c0 {4,D} {6,S} {12,S} -3 *7 C u0 p0 c0 {1,S} {7,D} {11,S} -4 *10 C u0 p0 c0 {2,D} {8,S} {14,S} -5 *4 C u0 p0 c0 {1,D} {9,S} {16,S} -6 *2 C u1 p0 c0 {2,S} {10,S} {15,S} -7 *8 C u0 p0 c0 {3,D} {8,S} {10,S} -8 *9 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} -9 *1 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} -10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *9 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *8 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *2 C u1 p0 c0 {1,S} {9,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} +7 *10 C u0 p0 c0 {3,S} {9,D} {16,S} +8 *7 C u0 p0 c0 {4,D} {10,S} {19,S} +9 *5 C u0 p0 c0 {5,S} {7,D} {20,S} +10 *6 C u0 p0 c0 {6,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} C10H11-23 multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {14,S} -2 C u0 p0 c0 {1,D} {5,S} {15,S} -3 *5 C u0 p0 c0 {4,S} {7,D} {17,S} -4 *2 C u0 p0 c0 {3,S} {8,D} {16,S} -5 *1 C u1 p0 c0 {2,S} {9,S} {13,S} -6 C u0 p0 c0 {1,S} {9,D} {12,S} -7 *6 C u0 p0 c0 {3,D} {9,S} {11,S} -8 *3 C u0 p0 c0 {4,D} {10,S} {18,S} -9 *4 C u0 p0 c0 {5,S} {6,D} {7,S} -10 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {4,S} {5,D} {6,S} +3 *3 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {17,S} +5 C u0 p0 c0 {2,D} {8,S} {16,S} +6 *6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 *2 C u0 p0 c0 {3,D} {10,S} {20,S} +8 C u0 p0 c0 {5,S} {9,D} {18,S} +9 C u0 p0 c0 {4,S} {8,D} {19,S} +10 *5 C u0 p0 c0 {6,D} {7,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {10,S} C7H9-10 @@ -4317,10 +4317,10 @@ multiplicity 2 C_CCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +4 *3 C u0 p0 c0 {2,D} {10,S} {11,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} @@ -4331,263 +4331,263 @@ multiplicity 2 C10H11-26 multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {6,D} {12,S} -2 *6 C u0 p0 c0 {1,S} {4,D} {13,S} -3 *5 C u0 p0 c0 {5,D} {7,S} {11,S} -4 *4 C u0 p0 c0 {2,D} {8,S} {17,S} -5 *10 C u0 p0 c0 {3,D} {9,S} {14,S} -6 *8 C u0 p0 c0 {1,D} {9,S} {15,S} -7 *2 C u1 p0 c0 {3,S} {10,S} {16,S} -8 *1 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *9 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} -10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *9 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {17,S} +5 *10 C u0 p0 c0 {2,S} {8,D} {15,S} +6 *8 C u0 p0 c0 {2,S} {9,D} {16,S} +7 *4 C u0 p0 c0 {3,S} {10,D} {18,S} +8 *5 C u0 p0 c0 {4,S} {5,D} {19,S} +9 *7 C u0 p0 c0 {6,D} {10,S} {20,S} +10 *6 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} C10H11-27 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,D} {13,S} -2 C u0 p0 c0 {1,S} {6,D} {12,S} -3 *5 C u0 p0 c0 {5,D} {7,S} {11,S} -4 C u0 p0 c0 {1,D} {8,S} {14,S} -5 *4 C u0 p0 c0 {3,D} {9,S} {16,S} -6 C u0 p0 c0 {2,D} {9,S} {17,S} -7 *2 C u1 p0 c0 {3,S} {10,S} {15,S} -8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *1 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} -10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {16,S} +5 *4 C u0 p0 c0 {2,S} {8,D} {17,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 *5 C u0 p0 c0 {4,S} {5,D} {19,S} +9 C u0 p0 c0 {7,D} {10,S} {21,S} +10 C u0 p0 c0 {6,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} C10H11-28 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,D} {13,S} +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,D} {13,S} 3 C u0 p0 c0 {1,S} {5,D} {14,S} -4 *5 C u0 p0 c0 {2,D} {6,S} {15,S} -5 C u0 p0 c0 {3,D} {7,S} {16,S} -6 *2 C u0 p0 c0 {4,S} {8,D} {12,S} -7 C u0 p0 c0 {5,S} {9,D} {17,S} -8 *3 C u0 p0 c0 {6,D} {10,S} {18,S} -9 C u0 p0 c0 {7,D} {10,S} {19,S} -10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +4 *2 C u0 p0 c0 {2,D} {9,S} {16,S} +5 C u0 p0 c0 {3,D} {10,S} {21,S} +6 *1 C u1 p0 c0 {7,S} {8,S} {15,S} +7 *4 C u0 p0 c0 {6,S} {9,D} {17,S} +8 C u0 p0 c0 {6,S} {10,D} {18,S} +9 *5 C u0 p0 c0 {4,S} {7,D} {19,S} +10 C u0 p0 c0 {5,S} {8,D} {20,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {5,S} C10H11-29 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,D} {13,S} -2 *2 C u0 p0 c0 {1,S} {7,D} {12,S} -3 C u0 p0 c0 {4,D} {6,S} {11,S} -4 C u0 p0 c0 {3,D} {8,S} {16,S} -5 *7 C u0 p0 c0 {1,D} {9,S} {17,S} -6 *1 C u1 p0 c0 {3,S} {10,S} {14,S} -7 *3 C u0 p0 c0 {2,D} {10,S} {15,S} -8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *6 C u0 p0 c0 {5,S} {10,S} {20,S} {21,S} -10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} +5 *3 C u0 p0 c0 {1,S} {10,D} {16,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 *7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 C u0 p0 c0 {4,S} {6,D} {19,S} +9 *5 C u0 p0 c0 {7,D} {10,S} {21,S} +10 *2 C u0 p0 c0 {5,D} {9,S} {20,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {9,S} cyclobutyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {11,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} C7H9-19 multiplicity 2 -1 C u0 p0 c0 {4,D} {8,S} {9,S} -2 *5 C u0 p0 c0 {3,S} {5,D} {10,S} -3 *2 C u1 p0 c0 {2,S} {6,S} {12,S} -4 C u0 p0 c0 {1,D} {7,S} {13,S} -5 *4 C u0 p0 c0 {2,D} {7,S} {11,S} -6 *3 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {6,D} {11,S} +4 *2 C u1 p0 c0 {2,S} {6,S} {12,S} +5 C u0 p0 c0 {1,S} {7,D} {13,S} +6 *5 C u0 p0 c0 {3,D} {4,S} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} 2-methylcyclohexyl multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {12,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} CC_CCCJ multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} -3 *2 C u0 p0 c0 {2,D} {4,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +1 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {11,S} +5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 2-methylcyclobutyl multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {14,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} C9H9-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {12,S} -2 C u0 p0 c0 {1,S} {6,D} {11,S} -3 C u0 p0 c0 {1,D} {7,S} {13,S} -4 *5 C u0 p0 c0 {5,D} {7,S} {10,S} -5 *4 C u0 p0 c0 {4,D} {8,S} {14,S} -6 C u0 p0 c0 {2,D} {9,S} {15,S} -7 *2 C u1 p0 c0 {3,S} {4,S} {9,S} -8 *1 C u0 p0 c0 {5,S} {9,S} {16,S} {17,S} -9 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {18,S} -10 H u0 p0 c0 {4,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {13,S} +6 *5 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 C u0 p0 c0 {4,D} {9,S} {16,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} C4H5-8 multiplicity 2 -1 *2 C u0 p0 c0 {2,T} {3,S} -2 *3 C u0 p0 c0 {1,T} {4,S} -3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {4,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {4,T} +4 *2 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 3-methylcyclopentyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {3,S} {4,S} {17,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} C_CCC(C)(C)CCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {4,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u0 p0 c0 {2,S} {8,D} {19,S} +7 *1 C u1 p0 c0 {3,S} {20,S} {21,S} +8 *3 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {7,S} @@ -4620,13 +4620,13 @@ multiplicity 2 C4H5-5 multiplicity 2 -1 C u0 p0 c0 {3,D} {5,S} {6,S} -2 *2 C u1 p0 c0 {3,S} {4,S} {7,S} -3 *3 C u0 p0 c0 {1,D} {2,S} {4,S} -4 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} @@ -4644,290 +4644,290 @@ multiplicity 2 C4H5-7 multiplicity 2 -1 *2 C u1 p0 c0 {2,D} {4,S} -2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -4 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} C9H11-3 multiplicity 2 -1 *1 C u1 p0 c0 {8,S} {10,S} {11,S} -2 C u0 p0 c0 {3,B} {5,B} {13,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {6,B} {15,S} -5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} -6 C u0 p0 c0 {4,B} {7,B} {16,S} -7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} -8 *4 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} -9 *5 C u0 p0 c0 {7,S} {8,S} {19,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {4,B} {5,B} +4 *3 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {9,S} 1-methylcycloheptyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *7 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *3 C u0 p0 c0 {4,S} {8,S} {17,S} {18,S} +6 *5 C u0 p0 c0 {3,S} {8,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {5,S} {6,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} 21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} C10H11-13 multiplicity 2 -1 C u0 p0 c0 {2,S} {6,D} {13,S} -2 C u0 p0 c0 {1,S} {7,D} {12,S} -3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} -4 *2 C u1 p0 c0 {3,S} {8,S} {17,S} -5 *6 C u0 p0 c0 {3,D} {9,S} {14,S} -6 C u0 p0 c0 {1,D} {9,S} {15,S} -7 C u0 p0 c0 {2,D} {10,S} {16,S} -8 *3 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *4 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} -10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {10,D} {17,S} +5 *6 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 *2 C u1 p0 c0 {3,S} {8,S} {18,S} +8 *5 C u0 p0 c0 {5,D} {7,S} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {21,S} +10 C u0 p0 c0 {4,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} C10H7 multiplicity 2 -1 *3 C u0 p0 c0 {2,T} {11,S} -2 *2 C u0 p0 c0 {1,T} {4,S} -3 *1 C u1 p0 c0 {5,B} {10,B} -4 *5 C u0 p0 c0 {2,S} {8,D} {13,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {9,B} {15,S} -8 *6 C u0 p0 c0 {4,D} {10,S} {17,S} -9 C u0 p0 c0 {7,B} {10,B} {16,S} -10 *4 C u0 p0 c0 {3,B} {8,S} {9,B} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} +1 *4 C u0 p0 c0 {2,B} {4,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {13,S} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 *6 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *5 C u0 p0 c0 {4,D} {9,S} {16,S} +8 *1 C u1 p0 c0 {1,B} {6,B} +9 *2 C u0 p0 c0 {7,S} {10,T} +10 *3 C u0 p0 c0 {9,T} {17,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} 3-ethylcyclobutyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {3,S} {4,S} {17,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 2-methylcyclopentyl multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {11,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {17,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} C10H9 multiplicity 2 -1 *1 C u1 p0 c0 {3,D} {11,S} -2 *3 C u0 p0 c0 {6,D} {12,S} {13,S} -3 *4 C u0 p0 c0 {1,D} {9,S} {14,S} -4 C u0 p0 c0 {5,B} {7,B} {18,S} -5 C u0 p0 c0 {4,B} {8,B} {16,S} -6 *2 C u0 p0 c0 {2,D} {10,S} {19,S} -7 C u0 p0 c0 {4,B} {10,B} {17,S} -8 C u0 p0 c0 {5,B} {9,B} {15,S} -9 *6 C u0 p0 c0 {3,S} {8,B} {10,B} -10 *5 C u0 p0 c0 {6,S} {7,B} {9,B} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *6 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 *2 C u0 p0 c0 {1,S} {9,D} {15,S} +8 *4 C u0 p0 c0 {2,S} {10,D} {16,S} +9 *3 C u0 p0 c0 {7,D} {17,S} {18,S} +10 *1 C u1 p0 c0 {8,D} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} CC_CCCCCJ multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {3,D} {11,S} -3 *2 C u0 p0 c0 {2,D} {4,S} {12,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {18,S} +6 *3 C u0 p0 c0 {4,S} {5,D} {17,S} +7 *1 C u1 p0 c0 {3,S} {19,S} {20,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} C7H9-21 multiplicity 2 -1 *3 C u0 p0 c0 {4,D} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {5,D} {10,S} -3 *1 C u1 p0 c0 {2,S} {6,S} {12,S} -4 *2 C u0 p0 c0 {1,D} {7,S} {13,S} -5 C u0 p0 c0 {2,D} {7,S} {11,S} -6 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} -7 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {12,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {3,D} {4,S} {14,S} +7 *3 C u0 p0 c0 {5,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} C7H9-20 multiplicity 2 -1 *3 C u0 p0 c0 {3,D} {8,S} {9,S} -2 C u0 p0 c0 {4,D} {10,S} {11,S} -3 *2 C u0 p0 c0 {1,D} {7,S} {14,S} -4 C u0 p0 c0 {2,D} {5,S} {15,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {12,S} -6 *4 C u0 p0 c0 {5,S} {7,D} {13,S} -7 *5 C u0 p0 c0 {3,S} {6,D} {16,S} +1 *1 C u1 p0 c0 {2,S} {5,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *5 C u0 p0 c0 {2,D} {4,S} {12,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {1,S} {7,D} {11,S} +6 *3 C u0 p0 c0 {4,D} {13,S} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} C7H9-23 multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {9,S} -2 C u0 p0 c0 {1,D} {7,S} {8,S} -3 *2 C u1 p0 c0 {4,S} {6,S} {10,S} -4 *5 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} -6 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {15,S} -7 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {15,S} +7 C u0 p0 c0 {2,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} C7H9-22 multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {8,S} -2 C u0 p0 c0 {1,D} {7,S} {9,S} -3 *2 C u1 p0 c0 {4,S} {6,S} {10,S} -4 *3 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -5 *4 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} -6 *5 C u0 p0 c0 {1,S} {3,S} {5,S} {15,S} -7 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {16,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *5 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {16,S} +7 C u0 p0 c0 {2,S} {6,D} {15,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} C9H9-8 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {11,S} -2 C u0 p0 c0 {1,B} {4,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {10,S} -4 C u0 p0 c0 {2,B} {7,B} {13,S} -5 *2 C u1 p0 c0 {6,S} {8,S} {14,S} -6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} -7 *4 C u0 p0 c0 {4,B} {6,B} {9,S} -8 *3 C u0 p0 c0 {5,S} {9,S} {17,S} {18,S} -9 *1 C u0 p0 c0 {7,S} {8,S} {15,S} {16,S} -10 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,B} {6,B} +4 *5 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *2 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {4,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} C5H5 multiplicity 2 @@ -4944,22 +4944,22 @@ multiplicity 2 C7H9-27 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {5,S} {11,S} -3 *5 C u0 p0 c0 {4,D} {5,S} {10,S} -4 *4 C u0 p0 c0 {3,D} {6,S} {12,S} -5 *2 C u1 p0 c0 {2,S} {3,S} {7,S} -6 *1 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} -7 *3 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +4 *4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 *5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {3,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} C5H7 multiplicity 2 @@ -4978,87 +4978,87 @@ multiplicity 2 C9H9-4 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {11,S} -2 C u0 p0 c0 {1,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {6,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {13,S} -5 *2 C u1 p0 c0 {8,S} {9,S} {14,S} -6 *4 C u0 p0 c0 {3,B} {7,B} {8,S} -7 *1 C u0 p0 c0 {4,B} {6,B} {9,S} -8 *5 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} -9 *3 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -10 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,B} {6,B} +4 *1 C u0 p0 c0 {2,S} {3,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {2,S} {14,S} +6 C u0 p0 c0 {3,B} {8,B} {17,S} +7 C u0 p0 c0 {4,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {15,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} C9H9-5 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {10,S} -2 *4 C u0 p0 c0 {1,D} {9,S} {12,S} -3 C u0 p0 c0 {4,B} {5,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 *3 C u0 p0 c0 {4,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {8,B} {15,S} -8 *2 C u0 p0 c0 {6,B} {7,B} {9,S} -9 *5 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} +1 *5 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *3 C u0 p0 c0 {2,B} {6,B} {17,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {6,B} {7,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {4,B} {5,B} {15,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {13,S} +9 *1 C u1 p0 c0 {8,D} {18,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} 18 H u0 p0 c0 {9,S} C9H9-6 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {11,S} -2 C u0 p0 c0 {1,S} {5,D} {10,S} -3 C u0 p0 c0 {1,D} {7,S} {12,S} -4 *4 C u0 p0 c0 {6,D} {8,S} {13,S} -5 C u0 p0 c0 {2,D} {9,S} {14,S} -6 *1 C u0 p0 c0 {4,D} {9,S} {15,S} -7 *2 C u1 p0 c0 {3,S} {8,S} {9,S} -8 *5 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} -9 *3 C u0 p0 c0 {5,S} {6,S} {7,S} {18,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +1 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {14,S} +6 *4 C u0 p0 c0 {2,S} {4,D} {13,S} +7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 C u0 p0 c0 {5,D} {9,S} {16,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} C9H9-7 multiplicity 2 -1 *3 C u0 p0 c0 {5,D} {12,S} {13,S} -2 *1 C u1 p0 c0 {8,S} {10,S} {11,S} -3 C u0 p0 c0 {4,B} {6,B} {15,S} -4 C u0 p0 c0 {3,B} {7,B} {16,S} -5 *2 C u0 p0 c0 {1,D} {9,S} {18,S} -6 C u0 p0 c0 {3,B} {9,B} {14,S} -7 C u0 p0 c0 {4,B} {8,B} {17,S} -8 *4 C u0 p0 c0 {2,S} {7,B} {9,B} -9 *5 C u0 p0 c0 {5,S} {6,B} {8,B} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *4 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 *2 C u0 p0 c0 {1,S} {9,D} {14,S} +8 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +9 *3 C u0 p0 c0 {7,D} {17,S} {18,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} C4H5 multiplicity 2 @@ -5074,53 +5074,53 @@ multiplicity 2 3,3-dimethylcycloheptyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -9 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +6 *5 C u0 p0 c0 {4,S} {9,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +8 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +9 *2 C u1 p0 c0 {5,S} {6,S} {26,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} 26 H u0 p0 c0 {9,S} C9H9-3 multiplicity 2 -1 *1 C u1 p0 c0 {3,B} {8,B} -2 *3 C u0 p0 c0 {7,D} {10,S} {11,S} -3 C u0 p0 c0 {1,B} {4,B} {12,S} -4 C u0 p0 c0 {3,B} {5,B} {13,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 *2 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} 5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {8,B} {15,S} -7 *2 C u0 p0 c0 {2,D} {9,S} {16,S} -8 *4 C u0 p0 c0 {1,B} {6,B} {9,S} -9 *5 C u0 p0 c0 {7,S} {8,S} {17,S} {18,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 *3 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} C7H11-4 multiplicity 2 @@ -5286,36 +5286,36 @@ multiplicity 2 C7H7-4 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {7,S} {10,S} -3 *7 C u0 p0 c0 {1,D} {6,S} {9,S} -4 *4 C u0 p0 c0 {5,D} {6,S} {11,S} -5 *1 C u0 p0 c0 {4,D} {7,S} {12,S} -6 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {13,S} -7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {13,S} +5 *2 C u1 p0 c0 {2,S} {7,S} {11,S} +6 *7 C u0 p0 c0 {1,S} {7,D} {10,S} +7 *5 C u0 p0 c0 {5,S} {6,D} {14,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {7,S} C7H7-5 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} -3 *4 C u0 p0 c0 {1,D} {6,S} {10,S} -4 C u0 p0 c0 {5,D} {6,S} {11,S} -5 C u0 p0 c0 {4,D} {7,S} {12,S} -6 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {13,S} -7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {2,S} {3,D} {13,S} +5 *2 C u1 p0 c0 {2,S} {7,S} {10,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {11,S} +7 *5 C u0 p0 c0 {5,S} {6,D} {14,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {7,S} C7H7-6 @@ -5337,56 +5337,56 @@ multiplicity 2 C7H7-7 multiplicity 2 -1 *7 C u0 p0 c0 {2,D} {3,S} {10,S} -2 *5 C u0 p0 c0 {1,D} {4,S} {9,S} -3 *6 C u0 p0 c0 {1,S} {5,D} {8,S} -4 *2 C u1 p0 c0 {2,S} {7,S} {11,S} -5 *4 C u0 p0 c0 {3,D} {6,S} {7,S} -6 *1 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} -7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} -8 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u1 p0 c0 {1,S} {6,S} {11,S} +5 *6 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *5 C u0 p0 c0 {4,S} {7,D} {13,S} +7 *7 C u0 p0 c0 {5,S} {6,D} {14,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} C6H7-10 multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {3,S} {9,S} -2 *4 C u0 p0 c0 {1,D} {4,S} {7,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {8,S} -4 *1 C u1 p0 c0 {2,S} {6,S} {11,S} -5 *3 C u0 p0 c0 {3,D} {6,S} {10,S} -6 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u1 p0 c0 {1,S} {4,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 *2 C u0 p0 c0 {3,D} {6,S} {12,S} +6 *5 C u0 p0 c0 {4,D} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} 1-methylcyclopentyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {3,S} {4,S} {5,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} C7H9-9 multiplicity 2 @@ -5409,22 +5409,22 @@ multiplicity 2 C_CCC(C)(C)CJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {1,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} @@ -5432,60 +5432,60 @@ multiplicity 2 cyclohexyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *3 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {4,S} {5,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} C7H9-26 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,D} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 *2 C u0 p0 c0 {1,D} {6,S} {10,S} -4 C u0 p0 c0 {2,D} {7,S} {11,S} -5 *1 C u1 p0 c0 {6,S} {7,S} {12,S} -6 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} C_CC(C)CCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +1 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} @@ -5494,13 +5494,13 @@ multiplicity 2 C7H7-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,D} {6,S} {10,S} -4 C u0 p0 c0 {2,D} {7,S} {11,S} -5 *2 C u1 p0 c0 {6,S} {7,S} {12,S} -6 *3 C u0 p0 c0 {3,S} {5,S} {7,S} {13,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {2,S} {7,D} {12,S} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} @@ -5509,3 +5509,31650 @@ multiplicity 2 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} +C5H7-3 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {3,S} {8,S} +2 *4 C u0 p0 c0 {1,D} {4,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 *3 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H7-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +4 *4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 *5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C5H7-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 *2 C u0 p0 c0 {1,D} {4,S} {6,S} +4 *1 C u1 p0 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H7-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H3 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 *3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C3H3-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {6,S} +3 *2 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C4H7S +multiplicity 2 +1 *3 S u0 p2 c0 {5,D} +2 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H7S-2 +multiplicity 2 +1 *3 S u0 p2 c0 {4,S} {5,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C6H7-11 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,D} {7,S} +2 *5 C u0 p0 c0 {1,S} {6,D} {9,S} +3 *4 C u0 p0 c0 {5,S} {6,D} {8,S} +4 *3 C u0 p0 c0 {1,D} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {2,D} {3,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C6H7-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 *5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 *6 C u0 p0 c0 {4,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C5H7S +multiplicity 2 +1 *1 S u1 p2 c0 {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 *2 C u0 p0 c0 {3,D} {5,S} {11,S} +5 *5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 *4 C u0 p0 c0 {1,S} {5,D} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C5H7S-2 +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u1 p0 c0 {2,S} {5,S} {11,S} +5 *5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 *4 C u0 p0 c0 {1,S} {5,D} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C6H9-9 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *1 C u1 p0 c0 {4,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C6H9-10 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {14,S} +6 *1 C u0 p0 c0 {3,S} {5,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C8H13 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {3,S} {6,S} {16,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 *3 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 *2 C u1 p0 c0 {4,S} {5,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {7,S} +6 *2 C u0 p0 c0 {3,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 *3 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *3 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +5 *5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {4,S} {5,S} {21,S} +8 C u0 p0 c0 {1,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C8H11 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {15,S} +5 *1 C u1 p0 c0 {3,S} {7,S} {16,S} +6 *3 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 *2 C u1 p0 c0 {4,S} {5,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {8,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {19,S} +7 *3 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *3 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +5 *5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {4,S} {5,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C8H15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {21,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {23,S} +8 *3 C u0 p0 c0 {5,S} {7,D} {22,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} + +C8H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C9H17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {9,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +8 *2 C u0 p0 c0 {3,S} {9,D} {25,S} +9 *3 C u0 p0 c0 {6,S} {8,D} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} + +C9H17-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} + +C9H15-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {3,S} {7,D} {20,S} +6 *1 C u1 p0 c0 {2,S} {8,S} {21,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {19,S} +8 C u0 p0 c0 {6,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {21,S} +8 C u0 p0 c0 {1,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {23,S} +8 *3 C u0 p0 c0 {5,S} {7,D} {24,S} +9 C u0 p0 c0 {6,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {24,S} +9 C u0 p0 c0 {1,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C9H13-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {20,S} +6 *3 C u0 p0 c0 {4,S} {5,D} {19,S} +7 *1 C u1 p0 c0 {3,S} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {24,S} +8 *3 C u0 p0 c0 {5,S} {7,D} {23,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C10H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {24,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C8H15-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {23,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C9H17-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {9,D} +8 *1 C u1 p0 c0 {2,S} {6,S} {25,S} +9 *2 C u0 p0 c0 {3,S} {7,D} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} + +C9H17-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +9 *2 C u1 p0 c0 {1,S} {5,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} + +C10H19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {10,S} {15,S} {16,S} +4 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +8 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +9 *3 C u0 p0 c0 {6,S} {7,S} {10,D} +10 *2 C u0 p0 c0 {3,S} {9,D} {29,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {10,S} + +C10H19-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {4,S} {10,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +9 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +10 *2 C u1 p0 c0 {2,S} {5,S} {29,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} + +C10H17-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *2 C u0 p0 c0 {2,S} {6,D} {24,S} +8 *1 C u1 p0 c0 {3,S} {9,S} {23,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {24,S} +9 C u0 p0 c0 {2,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {10,S} +8 *3 C u0 p0 c0 {5,S} {6,S} {9,D} +9 *2 C u0 p0 c0 {3,S} {8,D} {27,S} +10 C u0 p0 c0 {7,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {27,S} +10 C u0 p0 c0 {1,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C10H15-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *2 C u0 p0 c0 {2,S} {6,D} {23,S} +8 *1 C u1 p0 c0 {3,S} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {9,D} +8 *1 C u1 p0 c0 {2,S} {6,S} {10,S} +9 *2 C u0 p0 c0 {3,S} {7,D} {27,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H17-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +8 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +9 *2 C u1 p0 c0 {1,S} {5,S} {27,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C8H13-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {15,S} +5 *3 C u0 p0 c0 {4,D} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 *1 C u1 p0 c0 {3,S} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {19,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {20,S} +7 *3 C u0 p0 c0 {6,D} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {21,S} +8 C u0 p0 c0 {2,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {23,S} +8 *3 C u0 p0 c0 {7,D} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {24,S} +9 C u0 p0 c0 {2,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H15-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {2,S} {7,S} {18,S} +5 *2 C u0 p0 c0 {3,S} {6,D} {17,S} +6 *3 C u0 p0 c0 {5,D} {8,S} {19,S} +7 C u0 p0 c0 {4,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {2,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {7,S} +6 *2 C u0 p0 c0 {3,S} {8,D} {21,S} +7 C u0 p0 c0 {5,S} {10,D} {23,S} +8 *3 C u0 p0 c0 {6,D} {9,S} {22,S} +9 C u0 p0 c0 {8,S} {11,D} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {22,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {2,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C10H13 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {17,S} +5 *3 C u0 p0 c0 {4,D} {7,S} {18,S} +6 *1 C u1 p0 c0 {3,S} {9,S} {19,S} +7 C u0 p0 c0 {5,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {19,S} +7 C u0 p0 c0 {1,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {10,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {21,S} +7 *3 C u0 p0 c0 {6,D} {8,S} {22,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {5,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {22,S} +8 C u0 p0 c0 {2,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C9H15-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {7,S} +6 *2 C u0 p0 c0 {2,S} {5,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 *1 C u1 p0 c0 {3,S} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +8 C u0 p0 c0 {1,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 *3 C u0 p0 c0 {4,S} {8,D} {9,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {23,S} +8 *2 C u0 p0 c0 {3,S} {6,D} {24,S} +9 C u0 p0 c0 {6,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {24,S} +9 C u0 p0 c0 {1,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +8 *3 C u0 p0 c0 {6,S} {9,D} {10,S} +9 *2 C u0 p0 c0 {3,S} {8,D} {27,S} +10 C u0 p0 c0 {8,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {27,S} +10 C u0 p0 c0 {2,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H17-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {8,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {22,S} +7 *1 C u1 p0 c0 {2,S} {9,S} {21,S} +8 C u0 p0 c0 {5,S} {11,D} {23,S} +9 C u0 p0 c0 {7,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {22,S} +8 C u0 p0 c0 {1,S} {11,D} {23,S} +9 C u0 p0 c0 {2,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +7 *3 C u0 p0 c0 {5,S} {8,D} {10,S} +8 *2 C u0 p0 c0 {3,S} {7,D} {25,S} +9 C u0 p0 c0 {6,S} {12,D} {27,S} +10 C u0 p0 c0 {7,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {25,S} +9 C u0 p0 c0 {1,S} {12,D} {27,S} +10 C u0 p0 c0 {2,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C11H15-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {7,S} +6 *2 C u0 p0 c0 {2,S} {5,D} {21,S} +7 C u0 p0 c0 {5,S} {9,D} {23,S} +8 *1 C u1 p0 c0 {3,S} {10,S} {22,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {22,S} +8 C u0 p0 c0 {1,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *3 C u0 p0 c0 {5,S} {8,D} {9,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {11,S} +8 *2 C u0 p0 c0 {3,S} {6,D} {25,S} +9 C u0 p0 c0 {6,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {25,S} +9 C u0 p0 c0 {1,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C8H11-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {15,S} +5 *3 C u0 p0 c0 {4,D} {7,S} {16,S} +6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-4 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {6,S} {7,S} {13,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {19,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {20,S} +7 *3 C u0 p0 c0 {6,D} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {23,S} +8 *3 C u0 p0 c0 {7,D} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H13-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {17,S} +5 *2 C u0 p0 c0 {3,S} {7,D} {18,S} +6 C u0 p0 c0 {4,S} {8,D} {19,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {19,S} +7 C u0 p0 c0 {1,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {7,S} +6 *2 C u0 p0 c0 {3,S} {8,D} {21,S} +7 C u0 p0 c0 {5,S} {9,D} {22,S} +8 *3 C u0 p0 c0 {6,D} {10,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {22,S} +8 C u0 p0 c0 {1,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C10H11-43 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {17,S} +5 *1 C u1 p0 c0 {3,S} {7,S} {18,S} +6 *3 C u0 p0 c0 {4,D} {8,S} {19,S} +7 C u0 p0 c0 {5,S} {10,T} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {19,S} +7 C u0 p0 c0 {1,S} {10,T} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {8,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {21,S} +7 *3 C u0 p0 c0 {6,D} {9,S} {22,S} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C11H13-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {22,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C9H13-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {8,S} +6 *2 C u0 p0 c0 {2,S} {5,D} {19,S} +7 *1 C u1 p0 c0 {3,S} {20,S} {21,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-9 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *3 C u0 p0 c0 {5,S} {8,D} {9,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {23,S} +8 *2 C u0 p0 c0 {3,S} {6,D} {24,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {24,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +8 *3 C u0 p0 c0 {6,S} {9,D} {10,S} +9 *2 C u0 p0 c0 {3,S} {8,D} {27,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +8 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {27,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H15-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {10,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {21,S} +7 *1 C u1 p0 c0 {2,S} {8,S} {22,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {5,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {22,S} +8 C u0 p0 c0 {2,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +7 *3 C u0 p0 c0 {5,S} {8,D} {11,S} +8 *2 C u0 p0 c0 {3,S} {7,D} {25,S} +9 C u0 p0 c0 {6,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {25,S} +9 C u0 p0 c0 {1,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C11H13-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {8,S} +6 *2 C u0 p0 c0 {2,S} {5,D} {21,S} +7 *1 C u1 p0 c0 {3,S} {9,S} {22,S} +8 C u0 p0 c0 {5,S} {11,T} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 C u0 p0 c0 {8,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C11H13-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {22,S} +8 C u0 p0 c0 {1,S} {11,T} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 C u0 p0 c0 {8,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C12H15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +7 *3 C u0 p0 c0 {5,S} {8,D} {10,S} +8 *2 C u0 p0 c0 {3,S} {7,D} {25,S} +9 C u0 p0 c0 {6,S} {11,T} +10 C u0 p0 c0 {7,S} {12,T} +11 C u0 p0 c0 {9,T} {26,S} +12 C u0 p0 c0 {10,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C12H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {25,S} +9 C u0 p0 c0 {1,S} {11,T} +10 C u0 p0 c0 {2,S} {12,T} +11 C u0 p0 c0 {9,T} {26,S} +12 C u0 p0 c0 {10,T} {27,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C6H9-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u1 p0 c0 {1,S} {4,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 *3 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C7H11-7 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 *3 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {15,S} +6 C u0 p0 c0 {1,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C6H7-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {10,S} +4 *3 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +C6H7-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +C7H9-51 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {6,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *3 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H9-52 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C6H11 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *3 C u0 p0 c0 {3,S} {5,D} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} + +C6H11-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C7H13 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {19,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C7H13-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C7H11-9 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {13,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {15,S} +5 *3 C u0 p0 c0 {2,S} {3,D} {14,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {15,S} +6 C u0 p0 c0 {1,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-5 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {18,S} +6 *3 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {4,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C7H9-53 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {14,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {13,S} +5 *1 C u1 p0 c0 {1,S} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H9-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-5 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *3 C u0 p0 c0 {3,S} {5,D} {18,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C6H11-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C7H13-3 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {4,S} {19,S} +7 *2 C u0 p0 c0 {1,S} {5,D} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C7H13-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} + +C8H15-4 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {8,D} +8 *2 C u0 p0 c0 {1,S} {7,D} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} + +C8H15-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +8 *2 C u1 p0 c0 {2,S} {3,S} {23,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C8H13-7 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {18,S} +6 *1 C u1 p0 c0 {1,S} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +7 C u0 p0 c0 {2,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-9 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {8,S} +6 *3 C u0 p0 c0 {3,S} {4,S} {7,D} +7 *2 C u0 p0 c0 {1,S} {6,D} {21,S} +8 C u0 p0 c0 {5,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {21,S} +8 C u0 p0 c0 {1,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C8H11-7 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {17,S} +6 *1 C u1 p0 c0 {1,S} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-9 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {4,S} {8,S} +7 *2 C u0 p0 c0 {1,S} {5,D} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C6H9-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C7H11-11 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {14,S} +5 *3 C u0 p0 c0 {4,D} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {15,S} +6 C u0 p0 c0 {2,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-9 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *3 C u0 p0 c0 {5,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {18,S} +7 C u0 p0 c0 {2,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H11-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *3 C u0 p0 c0 {3,D} {6,S} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {4,S} {8,D} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C8H11-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {2,S} {8,D} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C9H13-11 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {3,S} {9,D} {17,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {16,S} +6 C u0 p0 c0 {1,S} {9,D} {17,S} +7 C u0 p0 c0 {2,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C8H9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {11,S} +3 *3 C u0 p0 c0 {2,D} {5,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {7,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C8H9-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C9H11-7 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {8,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *3 C u0 p0 c0 {4,D} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C7H11-13 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 *1 C u1 p0 c0 {1,S} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +6 C u0 p0 c0 {1,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-11 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *3 C u0 p0 c0 {2,S} {6,D} {7,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {17,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {18,S} +7 C u0 p0 c0 {4,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-11 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {8,S} +7 *2 C u0 p0 c0 {1,S} {6,D} {21,S} +8 C u0 p0 c0 {6,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {21,S} +8 C u0 p0 c0 {2,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H13-13 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {16,S} +5 *1 C u1 p0 c0 {1,S} {7,S} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {2,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-11 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +5 *3 C u0 p0 c0 {3,S} {6,D} {8,S} +6 *2 C u0 p0 c0 {1,S} {5,D} {19,S} +7 C u0 p0 c0 {4,S} {10,D} {21,S} +8 C u0 p0 c0 {5,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {19,S} +7 C u0 p0 c0 {1,S} {10,D} {21,S} +8 C u0 p0 c0 {2,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C9H11-9 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} +5 C u0 p0 c0 {3,S} {7,D} {17,S} +6 *1 C u1 p0 c0 {1,S} {8,S} {16,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +6 C u0 p0 c0 {1,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-5 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {7,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {19,S} +7 C u0 p0 c0 {4,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {19,S} +7 C u0 p0 c0 {1,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C6H7-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *3 C u0 p0 c0 {2,D} {5,S} {10,S} +4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +C6H7-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +C7H9-55 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {14,S} +5 *3 C u0 p0 c0 {4,D} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H9-56 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {15,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-11 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *3 C u0 p0 c0 {5,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {18,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H9-3 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *1 C u1 p0 c0 {1,S} {4,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C8H9-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C9H11-11 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 *3 C u0 p0 c0 {4,D} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {16,S} +6 C u0 p0 c0 {1,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C8H7 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {12,S} +4 *3 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {14,S} +8 C u0 p0 c0 {6,T} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C8H7-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,T} {14,S} +8 C u0 p0 c0 {6,T} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C9H9-9 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {6,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *3 C u0 p0 c0 {4,D} {7,S} {16,S} +6 C u0 p0 c0 {3,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {16,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C7H9-57 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {13,S} +5 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H9-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-13 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {7,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {17,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {18,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-15 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {8,S} +7 *2 C u0 p0 c0 {1,S} {6,D} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H11-13 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *1 C u1 p0 c0 {1,S} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-7 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +5 *3 C u0 p0 c0 {3,S} {6,D} {9,S} +6 *2 C u0 p0 c0 {1,S} {5,D} {19,S} +7 C u0 p0 c0 {4,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {19,S} +7 C u0 p0 c0 {1,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C9H9-11 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *1 C u1 p0 c0 {1,S} {7,S} {16,S} +6 C u0 p0 c0 {3,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H11-45 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +5 *3 C u0 p0 c0 {3,S} {6,D} {8,S} +6 *2 C u0 p0 c0 {1,S} {5,D} {19,S} +7 C u0 p0 c0 {4,S} {9,T} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {19,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C7H11-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {13,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 *3 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {15,S} +6 C u0 p0 c0 {1,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 *3 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {3,S} {4,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C7H9-59 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {13,S} +5 *3 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H9-60 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {7,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {16,S} +6 *3 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {3,S} {4,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C7H13-5 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {18,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} + +C7H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C8H15-6 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *2 C u0 p0 c0 {2,S} {8,D} {23,S} +8 *3 C u0 p0 c0 {5,S} {7,D} {22,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} + +C8H15-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C8H13-15 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {17,S} +5 *1 C u1 p0 c0 {2,S} {7,S} {16,S} +6 *3 C u0 p0 c0 {3,S} {4,D} {18,S} +7 C u0 p0 c0 {5,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {21,S} +8 C u0 p0 c0 {5,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {21,S} +8 C u0 p0 c0 {1,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C8H11-17 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {16,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {17,S} +6 *1 C u1 p0 c0 {2,S} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {21,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C7H13-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {20,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C8H15-8 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +6 *3 C u0 p0 c0 {3,S} {4,S} {8,D} +7 *1 C u1 p0 c0 {1,S} {5,S} {22,S} +8 *2 C u0 p0 c0 {2,S} {6,D} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C8H15-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 *2 C u1 p0 c0 {1,S} {4,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} + +C9H17-5 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {8,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +7 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +8 *3 C u0 p0 c0 {5,S} {6,S} {9,D} +9 *2 C u0 p0 c0 {2,S} {8,D} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {9,S} + +C9H17-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {9,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +7 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +8 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +9 *2 C u1 p0 c0 {2,S} {4,S} {26,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {9,S} + +C9H15-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +6 *2 C u0 p0 c0 {2,S} {5,D} {21,S} +7 *1 C u1 p0 c0 {1,S} {8,S} {20,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +8 C u0 p0 c0 {2,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +6 *1 C u1 p0 c0 {1,S} {4,S} {9,S} +7 *3 C u0 p0 c0 {3,S} {5,S} {8,D} +8 *2 C u0 p0 c0 {2,S} {7,D} {24,S} +9 C u0 p0 c0 {6,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {24,S} +9 C u0 p0 c0 {1,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C9H13-19 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {20,S} +7 *1 C u1 p0 c0 {2,S} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +6 *3 C u0 p0 c0 {3,S} {4,S} {8,D} +7 *1 C u1 p0 c0 {1,S} {5,S} {9,S} +8 *2 C u0 p0 c0 {2,S} {6,D} {24,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {1,S} {4,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C7H11-17 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *3 C u0 p0 c0 {3,D} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {7,D} {14,S} +6 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {15,S} +6 C u0 p0 c0 {1,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {16,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {17,S} +6 *3 C u0 p0 c0 {5,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {18,S} +7 C u0 p0 c0 {2,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *3 C u0 p0 c0 {6,D} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {21,S} +8 C u0 p0 c0 {2,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H13-21 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {14,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {15,S} +5 *3 C u0 p0 c0 {4,D} {7,S} {16,S} +6 C u0 p0 c0 {3,S} {8,D} {18,S} +7 C u0 p0 c0 {5,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {2,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {18,S} +6 C u0 p0 c0 {4,S} {10,D} {20,S} +7 *3 C u0 p0 c0 {5,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {19,S} +7 C u0 p0 c0 {1,S} {10,D} {20,S} +8 C u0 p0 c0 {2,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C9H11-15 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {14,S} +4 *3 C u0 p0 c0 {3,D} {6,S} {16,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +6 C u0 p0 c0 {4,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {16,S} +6 C u0 p0 c0 {1,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {9,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {18,S} +6 *3 C u0 p0 c0 {5,D} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {4,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {19,S} +7 C u0 p0 c0 {2,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C8H13-19 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {6,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 *1 C u1 p0 c0 {2,S} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-19 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 *3 C u0 p0 c0 {3,S} {7,D} {8,S} +6 *1 C u1 p0 c0 {1,S} {4,S} {20,S} +7 *2 C u0 p0 c0 {2,S} {5,D} {21,S} +8 C u0 p0 c0 {5,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +8 C u0 p0 c0 {1,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *3 C u0 p0 c0 {5,S} {8,D} {9,S} +8 *2 C u0 p0 c0 {2,S} {7,D} {24,S} +9 C u0 p0 c0 {7,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {24,S} +9 C u0 p0 c0 {2,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H15-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {7,S} +5 *2 C u0 p0 c0 {2,S} {4,D} {19,S} +6 *1 C u1 p0 c0 {1,S} {8,S} {18,S} +7 C u0 p0 c0 {4,S} {10,D} {20,S} +8 C u0 p0 c0 {6,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +7 C u0 p0 c0 {1,S} {10,D} {20,S} +8 C u0 p0 c0 {2,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {9,S} +7 *2 C u0 p0 c0 {2,S} {6,D} {22,S} +8 C u0 p0 c0 {5,S} {11,D} {24,S} +9 C u0 p0 c0 {6,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {22,S} +8 C u0 p0 c0 {1,S} {11,D} {24,S} +9 C u0 p0 c0 {2,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C10H13-11 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {6,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {18,S} +6 C u0 p0 c0 {4,S} {8,D} {20,S} +7 *1 C u1 p0 c0 {2,S} {9,S} {19,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +7 C u0 p0 c0 {1,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 *3 C u0 p0 c0 {3,S} {7,D} {8,S} +6 *1 C u1 p0 c0 {1,S} {4,S} {10,S} +7 *2 C u0 p0 c0 {2,S} {5,D} {22,S} +8 C u0 p0 c0 {5,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {22,S} +8 C u0 p0 c0 {1,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C7H9-61 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *3 C u0 p0 c0 {3,D} {6,S} {13,S} +5 *1 C u1 p0 c0 {2,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H9-62 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-19 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {16,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {17,S} +6 *3 C u0 p0 c0 {5,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {18,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-23 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *3 C u0 p0 c0 {6,D} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H11-17 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *1 C u1 p0 c0 {2,S} {5,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 *3 C u0 p0 c0 {4,D} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {16,S} +6 C u0 p0 c0 {1,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {18,S} +6 C u0 p0 c0 {4,S} {8,D} {19,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {19,S} +7 C u0 p0 c0 {1,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C9H9-13 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {14,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {15,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,S} {9,T} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 C u0 p0 c0 {6,T} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {16,S} +6 C u0 p0 c0 {1,S} {9,T} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 C u0 p0 c0 {6,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H11-47 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {7,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {18,S} +6 *3 C u0 p0 c0 {5,D} {8,S} {19,S} +7 C u0 p0 c0 {4,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {19,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C8H11-21 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {7,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {16,S} +6 *1 C u1 p0 c0 {2,S} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-25 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 *3 C u0 p0 c0 {3,S} {7,D} {8,S} +6 *1 C u1 p0 c0 {1,S} {4,S} {20,S} +7 *2 C u0 p0 c0 {2,S} {5,D} {21,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-19 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *3 C u0 p0 c0 {5,S} {8,D} {9,S} +8 *2 C u0 p0 c0 {2,S} {7,D} {24,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H13-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {9,S} +5 *2 C u0 p0 c0 {2,S} {4,D} {18,S} +6 *1 C u1 p0 c0 {1,S} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {4,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +7 C u0 p0 c0 {2,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {10,S} +7 *2 C u0 p0 c0 {2,S} {6,D} {22,S} +8 C u0 p0 c0 {5,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {22,S} +8 C u0 p0 c0 {1,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C10H11-49 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {7,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {18,S} +6 *1 C u1 p0 c0 {2,S} {8,S} {19,S} +7 C u0 p0 c0 {4,S} {10,T} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +7 C u0 p0 c0 {1,S} {10,T} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-5 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {9,S} +7 *2 C u0 p0 c0 {2,S} {6,D} {22,S} +8 C u0 p0 c0 {5,S} {11,T} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 C u0 p0 c0 {8,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C11H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {22,S} +8 C u0 p0 c0 {1,S} {11,T} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 C u0 p0 c0 {8,T} {24,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C7H11-19 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {1,S} {6,D} {15,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {13,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {14,S} +6 *4 C u0 p0 c0 {3,D} {4,S} {16,S} +7 *3 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {16,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {18,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} + +C8H13-21 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {7,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {18,S} +6 *2 C u0 p0 c0 {1,S} {8,D} {17,S} +7 *4 C u0 p0 c0 {4,S} {5,D} {19,S} +8 *3 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {19,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {21,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} + +C8H11-23 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {12,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +4 *4 C u0 p0 c0 {2,D} {5,S} {14,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {13,S} +6 C u0 p0 c0 {5,S} {8,D} {15,S} +7 *3 C u0 p0 c0 {3,D} {16,S} {17,S} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C8H11-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {14,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {16,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {1,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C9H13-27 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {16,S} +5 *2 C u0 p0 c0 {1,S} {8,D} {15,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {17,S} +8 *3 C u0 p0 c0 {5,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {5,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {17,S} +6 *4 C u0 p0 c0 {1,S} {8,D} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {19,S} +8 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C8H9-5 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {12,S} +3 *2 C u0 p0 c0 {1,S} {6,D} {11,S} +4 *4 C u0 p0 c0 {2,D} {5,S} {13,S} +5 *1 C u1 p0 c0 {4,S} {7,S} {14,S} +6 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C8H9-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {14,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {16,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-19 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {8,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {16,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {15,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {17,S} +7 *3 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {17,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {19,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C6H7-17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,D} {3,S} {7,S} +2 *4 C u0 p0 c0 {1,D} {4,S} {8,S} +3 *5 C u0 p0 c0 {1,S} {6,D} {9,S} +4 *1 C u1 p0 c0 {2,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {6,D} {12,S} {13,S} +6 *2 C u0 p0 c0 {3,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C6H7-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *6 C u0 p0 c0 {3,D} {5,S} {12,S} +5 *5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *2 C u1 p0 c0 {2,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C7H11-21 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {14,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {15,S} +5 *3 C u0 p0 c0 {2,S} {3,D} {13,S} +6 *4 C u0 p0 c0 {4,D} {7,S} {16,S} +7 *1 C u1 p0 c0 {6,S} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {18,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} + +C8H13-23 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {18,S} +5 *6 C u0 p0 c0 {1,S} {8,D} {20,S} +6 *3 C u0 p0 c0 {2,S} {4,D} {19,S} +7 *1 C u1 p0 c0 {3,S} {8,S} {17,S} +8 *4 C u0 p0 c0 {5,D} {7,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} + +C8H13-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {19,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {21,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} + +C9H15-21 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *6 C u0 p0 c0 {1,S} {9,D} {23,S} +8 *3 C u0 p0 c0 {4,S} {6,D} {22,S} +9 *4 C u0 p0 c0 {5,S} {7,D} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} + +C9H15-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {22,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {24,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {23,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} + +C9H13-29 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {15,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {17,S} +5 *3 C u0 p0 c0 {2,S} {3,D} {16,S} +6 *4 C u0 p0 c0 {4,D} {7,S} {20,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {2,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-21 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {19,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *3 C u0 p0 c0 {3,S} {5,D} {20,S} +8 *4 C u0 p0 c0 {4,S} {6,D} {23,S} +9 C u0 p0 c0 {4,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *5 C u0 p0 c0 {6,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {20,S} +7 *4 C u0 p0 c0 {1,S} {9,D} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {22,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C9H11-21 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {16,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {17,S} +5 *3 C u0 p0 c0 {2,S} {3,D} {15,S} +6 *4 C u0 p0 c0 {4,D} {7,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {19,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-17 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {19,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *3 C u0 p0 c0 {3,S} {5,D} {20,S} +8 *4 C u0 p0 c0 {4,S} {6,D} {22,S} +9 C u0 p0 c0 {4,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {20,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C8H13-25 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {17,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {19,S} +8 *1 C u1 p0 c0 {7,S} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {19,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {21,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} + +C9H15-23 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {21,S} +7 *6 C u0 p0 c0 {1,S} {9,D} {23,S} +8 *1 C u1 p0 c0 {4,S} {9,S} {22,S} +9 *4 C u0 p0 c0 {7,D} {8,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} + +C9H15-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {22,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {24,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {23,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} + +C10H17-13 +multiplicity 2 +1 *5 C u0 p0 c0 {8,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *3 C u0 p0 c0 {3,S} {5,S} {8,D} +7 *1 C u1 p0 c0 {2,S} {4,S} {10,S} +8 *2 C u0 p0 c0 {1,S} {6,D} {25,S} +9 *6 C u0 p0 c0 {1,S} {10,D} {26,S} +10 *4 C u0 p0 c0 {7,S} {9,D} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} + +C10H17-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 *5 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {3,S} {25,S} +9 *4 C u0 p0 c0 {2,S} {10,D} {27,S} +10 *6 C u0 p0 c0 {3,S} {9,D} {26,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} + +C10H15-23 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {19,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {23,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {21,S} +9 C u0 p0 c0 {8,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {11,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {20,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {23,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {2,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-11 +multiplicity 2 +1 *5 C u0 p0 c0 {7,S} {8,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {4,S} {9,S} {10,S} +7 *2 C u0 p0 c0 {1,S} {5,D} {23,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} +9 *4 C u0 p0 c0 {6,S} {8,D} {26,S} +10 C u0 p0 c0 {6,S} {11,D} {25,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {7,S} {10,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {23,S} +8 *4 C u0 p0 c0 {2,S} {10,D} {26,S} +9 C u0 p0 c0 {2,S} {11,D} {25,S} +10 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C10H13-19 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {19,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {22,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {11,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {20,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-13 +multiplicity 2 +1 *5 C u0 p0 c0 {7,S} {8,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {4,S} {9,S} {10,S} +7 *2 C u0 p0 c0 {1,S} {5,D} {23,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} +9 *4 C u0 p0 c0 {6,S} {8,D} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {23,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {25,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C8H11-25 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *3 C u0 p0 c0 {2,D} {6,S} {13,S} +5 *4 C u0 p0 c0 {3,D} {7,S} {14,S} +6 C u0 p0 c0 {4,S} {8,D} {15,S} +7 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C8H11-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {14,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {16,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {1,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C9H13-31 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {15,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {17,S} +5 *1 C u1 p0 c0 {2,S} {6,S} {16,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {19,S} +7 *3 C u0 p0 c0 {3,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {17,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {19,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {2,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-25 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {8,D} {19,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *4 C u0 p0 c0 {4,S} {6,D} {22,S} +8 *3 C u0 p0 c0 {5,D} {9,S} {21,S} +9 C u0 p0 c0 {8,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {11,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {20,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {2,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H13-21 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {13,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 *3 C u0 p0 c0 {2,D} {7,S} {15,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {18,S} +6 *1 C u1 p0 c0 {5,S} {8,S} {16,S} +7 C u0 p0 c0 {4,S} {9,D} {17,S} +8 C u0 p0 c0 {6,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {20,S} {21,S} +10 C u0 p0 c0 {8,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +C10H13-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {12,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {18,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {1,S} {9,D} {17,S} +8 C u0 p0 c0 {2,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {20,S} {21,S} +10 C u0 p0 c0 {8,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +C11H15-15 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +5 *2 C u0 p0 c0 {1,S} {8,D} {17,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {21,S} +7 C u0 p0 c0 {3,S} {11,D} {20,S} +8 *3 C u0 p0 c0 {5,D} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {23,S} {24,S} +11 C u0 p0 c0 {7,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C11H15-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {18,S} +6 *4 C u0 p0 c0 {1,S} {8,D} {21,S} +7 C u0 p0 c0 {1,S} {11,D} {20,S} +8 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +9 C u0 p0 c0 {2,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {23,S} {24,S} +11 C u0 p0 c0 {7,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C10H11-51 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {13,S} +4 *3 C u0 p0 c0 {3,D} {6,S} {15,S} +5 *4 C u0 p0 c0 {2,D} {7,S} {17,S} +6 C u0 p0 c0 {4,S} {8,D} {16,S} +7 *1 C u1 p0 c0 {5,S} {9,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C10H11-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {18,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {1,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C11H13-7 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {10,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {17,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {20,S} +7 *3 C u0 p0 c0 {5,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {3,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {18,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {2,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C9H13-33 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {18,S} +7 *4 C u0 p0 c0 {5,D} {8,S} {17,S} +8 *1 C u1 p0 c0 {7,S} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {5,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {19,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {18,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-27 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {2,S} {5,D} {9,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {20,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *1 C u1 p0 c0 {3,S} {8,S} {19,S} +8 *4 C u0 p0 c0 {6,D} {7,S} {23,S} +9 C u0 p0 c0 {4,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 *5 C u0 p0 c0 {6,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {20,S} +7 *4 C u0 p0 c0 {2,S} {9,D} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {22,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-13 +multiplicity 2 +1 *5 C u0 p0 c0 {7,S} {8,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {10,S} +7 *2 C u0 p0 c0 {1,S} {6,D} {23,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} +9 *4 C u0 p0 c0 {5,S} {8,D} {26,S} +10 C u0 p0 c0 {6,S} {11,D} {25,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {7,S} {10,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {23,S} +8 *4 C u0 p0 c0 {1,S} {10,D} {26,S} +9 C u0 p0 c0 {2,S} {11,D} {25,S} +10 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H15-17 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {17,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {18,S} +6 C u0 p0 c0 {3,S} {10,D} {20,S} +7 *4 C u0 p0 c0 {5,D} {8,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {11,D} {22,S} +10 C u0 p0 c0 {6,D} {23,S} {24,S} +11 C u0 p0 c0 {9,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C11H15-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +6 C u0 p0 c0 {1,S} {10,D} {20,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {21,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {19,S} +9 C u0 p0 c0 {2,S} {11,D} {22,S} +10 C u0 p0 c0 {6,D} {23,S} {24,S} +11 C u0 p0 c0 {9,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C12H17-5 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 *3 C u0 p0 c0 {2,S} {6,D} {10,S} +5 *1 C u1 p0 c0 {3,S} {8,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {21,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *4 C u0 p0 c0 {5,S} {7,D} {24,S} +9 C u0 p0 c0 {5,S} {12,D} {23,S} +10 C u0 p0 c0 {4,S} {11,D} {25,S} +11 C u0 p0 c0 {10,D} {26,S} {27,S} +12 C u0 p0 c0 {9,D} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C12H17-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 *5 C u0 p0 c0 {6,S} {10,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {21,S} +7 *4 C u0 p0 c0 {2,S} {10,D} {24,S} +8 C u0 p0 c0 {2,S} {12,D} {23,S} +9 C u0 p0 c0 {1,S} {11,D} {25,S} +10 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +11 C u0 p0 c0 {9,D} {26,S} {27,S} +12 C u0 p0 c0 {8,D} {28,S} {29,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C11H13-9 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {17,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {18,S} +6 C u0 p0 c0 {3,S} {9,D} {20,S} +7 *4 C u0 p0 c0 {5,D} {8,S} {19,S} +8 *1 C u1 p0 c0 {7,S} {10,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {20,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {19,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-3 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 *3 C u0 p0 c0 {2,S} {6,D} {9,S} +5 *1 C u1 p0 c0 {3,S} {8,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {21,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *4 C u0 p0 c0 {5,S} {7,D} {23,S} +9 C u0 p0 c0 {4,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 *5 C u0 p0 c0 {6,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {21,S} +7 *4 C u0 p0 c0 {2,S} {9,D} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C8H9-7 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {12,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {13,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {14,S} +6 *1 C u1 p0 c0 {4,S} {15,S} {16,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C8H9-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {14,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {16,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-23 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 *6 C u0 p0 c0 {1,S} {6,D} {17,S} +4 *2 C u0 p0 c0 {1,S} {7,D} {15,S} +5 *1 C u1 p0 c0 {2,S} {6,S} {16,S} +6 *4 C u0 p0 c0 {3,D} {5,S} {18,S} +7 *3 C u0 p0 c0 {4,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {17,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {19,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-23 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {7,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {20,S} +6 *2 C u0 p0 c0 {1,S} {8,D} {19,S} +7 *4 C u0 p0 c0 {4,S} {5,D} {21,S} +8 *3 C u0 p0 c0 {6,D} {9,S} {22,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {11,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {20,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C10H11-53 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {14,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {13,S} +4 *4 C u0 p0 c0 {2,D} {5,S} {16,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 *3 C u0 p0 c0 {3,D} {9,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C10H11-54 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {15,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {1,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C11H13-11 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +5 *2 C u0 p0 c0 {1,S} {8,D} {17,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {20,S} +7 C u0 p0 c0 {3,S} {9,D} {19,S} +8 *3 C u0 p0 c0 {5,D} {10,S} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {18,S} +6 *4 C u0 p0 c0 {1,S} {8,D} {21,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C10H9-40 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {13,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {15,S} +5 *3 C u0 p0 c0 {3,D} {8,S} {16,S} +6 *1 C u1 p0 c0 {4,S} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {9,T} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {7,T} {18,S} +10 C u0 p0 c0 {8,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-41 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {8,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {17,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {7,T} {18,S} +10 C u0 p0 c0 {8,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C11H11 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {8,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {17,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {19,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {3,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {21,S} +11 C u0 p0 c0 {9,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C11H11-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {18,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,T} {21,S} +11 C u0 p0 c0 {9,T} {22,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C9H11-25 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {16,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {17,S} +7 *1 C u1 p0 c0 {6,S} {18,S} {19,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {19,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-25 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {2,S} {5,D} {9,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {19,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *1 C u1 p0 c0 {3,S} {8,S} {20,S} +8 *4 C u0 p0 c0 {6,D} {7,S} {22,S} +9 C u0 p0 c0 {4,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {20,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-19 +multiplicity 2 +1 *5 C u0 p0 c0 {7,S} {8,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {10,S} +7 *2 C u0 p0 c0 {1,S} {6,D} {23,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} +9 *4 C u0 p0 c0 {5,S} {8,D} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {23,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C11H13-13 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {17,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {20,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {3,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {2,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-5 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +5 *3 C u0 p0 c0 {3,S} {6,D} {11,S} +6 *2 C u0 p0 c0 {1,S} {5,D} {21,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *4 C u0 p0 c0 {4,S} {7,D} {24,S} +9 C u0 p0 c0 {4,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *5 C u0 p0 c0 {6,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {21,S} +7 *4 C u0 p0 c0 {1,S} {9,D} {24,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C11H11-3 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {17,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {19,S} +7 *1 C u1 p0 c0 {6,S} {9,S} {20,S} +8 C u0 p0 c0 {3,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {21,S} +11 C u0 p0 c0 {9,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C11H11-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,T} {21,S} +11 C u0 p0 c0 {9,T} {22,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C12H13 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {10,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {21,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *4 C u0 p0 c0 {5,S} {7,D} {23,S} +9 C u0 p0 c0 {5,S} {11,T} +10 C u0 p0 c0 {4,S} {12,T} +11 C u0 p0 c0 {9,T} {24,S} +12 C u0 p0 c0 {10,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C12H13-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {21,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {23,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {1,S} {12,T} +11 C u0 p0 c0 {9,T} {24,S} +12 C u0 p0 c0 {10,T} {25,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C8H15-10 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +7 *1 C u1 p0 c0 {3,S} {5,S} {21,S} +8 *3 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C8H15-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *3 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +5 *5 C u0 p0 c0 {3,S} {8,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {4,S} {5,S} {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C9H17-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +8 *2 C u0 p0 c0 {3,S} {6,S} {9,D} +9 *3 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C9H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *3 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +5 *5 C u0 p0 c0 {3,S} {9,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *2 C u1 p0 c0 {4,S} {5,S} {8,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C9H15-25 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +6 *1 C u1 p0 c0 {3,S} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 *3 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {8,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 *3 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +5 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {4,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {8,S} +7 *2 C u0 p0 c0 {2,S} {4,S} {9,D} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 *3 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 *3 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +5 *5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {4,S} {5,S} {7,S} +9 C u0 p0 c0 {1,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C9H13-35 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +6 *1 C u1 p0 c0 {3,S} {8,S} {19,S} +7 *3 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {8,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 *3 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +5 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {4,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C10H15-29 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +7 *1 C u1 p0 c0 {3,S} {5,S} {9,S} +8 *3 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 *3 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +5 *5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {4,S} {5,S} {7,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C8H15-12 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {5,S} {6,D} {21,S} +8 *1 C u1 p0 c0 {3,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C8H15-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C9H17-9 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {9,S} {16,S} {17,S} {18,S} +7 *2 C u0 p0 c0 {2,S} {4,S} {9,D} +8 *1 C u1 p0 c0 {3,S} {5,S} {25,S} +9 *3 C u0 p0 c0 {6,S} {7,D} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} + +C9H17-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C10H19-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +4 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {8,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +8 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +9 *2 C u0 p0 c0 {3,S} {6,S} {10,D} +10 *3 C u0 p0 c0 {7,S} {9,D} {29,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {10,S} + +C10H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {10,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +8 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +9 C u0 p0 c0 {10,S} {27,S} {28,S} {29,S} +10 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} + +C10H17-17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {5,S} {6,D} {24,S} +8 *1 C u1 p0 c0 {3,S} {9,S} {23,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +9 C u0 p0 c0 {2,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +7 *2 C u0 p0 c0 {2,S} {4,S} {9,D} +8 *1 C u1 p0 c0 {3,S} {5,S} {10,S} +9 *3 C u0 p0 c0 {6,S} {7,D} {27,S} +10 C u0 p0 c0 {8,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +10 C u0 p0 c0 {1,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C10H15-31 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {5,S} {6,D} {23,S} +8 *1 C u1 p0 c0 {3,S} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C11H17-15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +7 *2 C u0 p0 c0 {2,S} {4,S} {9,D} +8 *1 C u1 p0 c0 {3,S} {5,S} {10,S} +9 *3 C u0 p0 c0 {6,S} {7,D} {27,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H17-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} + +C9H17-11 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +7 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +8 *3 C u0 p0 c0 {5,S} {6,S} {7,D} +9 *1 C u1 p0 c0 {3,S} {25,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C9H17-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C10H19-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +4 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +7 C u0 p0 c0 {10,S} {23,S} {24,S} {25,S} +8 *2 C u0 p0 c0 {2,S} {5,S} {9,D} +9 *3 C u0 p0 c0 {4,S} {6,S} {8,D} +10 *1 C u1 p0 c0 {3,S} {7,S} {29,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {10,S} + +C10H19-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {10,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +8 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +9 C u0 p0 c0 {10,S} {27,S} {28,S} {29,S} +10 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} + +C11H21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} +4 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {9,S} {30,S} {31,S} {32,S} +6 C u0 p0 c0 {11,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {10,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {11,S} {27,S} {28,S} {29,S} +9 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +10 *2 C u0 p0 c0 {3,S} {7,S} {11,D} +11 *3 C u0 p0 c0 {6,S} {8,S} {10,D} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {5,S} +32 H u0 p0 c0 {5,S} + +C11H21-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {11,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {1,S} {27,S} {28,S} {29,S} +8 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +9 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +10 C u0 p0 c0 {11,S} {30,S} {31,S} {32,S} +11 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {10,S} + +C11H19-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +7 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +8 *3 C u0 p0 c0 {5,S} {6,S} {7,D} +9 *1 C u1 p0 c0 {3,S} {10,S} {27,S} +10 C u0 p0 c0 {9,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +10 C u0 p0 c0 {2,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C12H21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {10,S} {17,S} {18,S} +4 C u0 p0 c0 {9,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {10,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {9,S} {28,S} {29,S} {30,S} +8 *2 C u0 p0 c0 {2,S} {6,S} {9,D} +9 *3 C u0 p0 c0 {4,S} {7,S} {8,D} +10 *1 C u1 p0 c0 {3,S} {5,S} {11,S} +11 C u0 p0 c0 {10,S} {12,D} {31,S} +12 C u0 p0 c0 {11,D} {32,S} {33,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C12H21-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {10,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +9 C u0 p0 c0 {10,S} {28,S} {29,S} {30,S} +10 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +11 C u0 p0 c0 {2,S} {12,D} {31,S} +12 C u0 p0 c0 {11,D} {32,S} {33,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C11H17-17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +7 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +8 *3 C u0 p0 c0 {5,S} {6,S} {7,D} +9 *1 C u1 p0 c0 {3,S} {10,S} {27,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H17-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} + +C12H19-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {10,S} {15,S} {16,S} +4 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +6 C u0 p0 c0 {9,S} {28,S} {29,S} {30,S} +7 C u0 p0 c0 {10,S} {19,S} {20,S} {21,S} +8 *2 C u0 p0 c0 {2,S} {4,S} {9,D} +9 *3 C u0 p0 c0 {5,S} {6,S} {8,D} +10 *1 C u1 p0 c0 {3,S} {7,S} {11,S} +11 C u0 p0 c0 {10,S} {12,T} +12 C u0 p0 c0 {11,T} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {12,S} + +C12H19-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {10,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +8 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +9 C u0 p0 c0 {10,S} {28,S} {29,S} {30,S} +10 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {31,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} + +C9H15-27 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {6,D} +6 *3 C u0 p0 c0 {5,D} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 *1 C u1 p0 c0 {3,S} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +7 *1 C u1 p0 c0 {3,S} {5,S} {23,S} +8 *3 C u0 p0 c0 {6,D} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +9 C u0 p0 c0 {2,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-9 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +8 *2 C u0 p0 c0 {3,S} {6,S} {9,D} +9 *3 C u0 p0 c0 {8,D} {10,S} {27,S} +10 C u0 p0 c0 {9,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +10 C u0 p0 c0 {2,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H17-19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +6 *1 C u1 p0 c0 {3,S} {8,S} {21,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {22,S} +8 C u0 p0 c0 {6,S} {11,D} {23,S} +9 C u0 p0 c0 {7,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {11,D} {23,S} +9 C u0 p0 c0 {2,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {9,S} +7 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +8 *3 C u0 p0 c0 {7,D} {10,S} {25,S} +9 C u0 p0 c0 {6,S} {11,D} {26,S} +10 C u0 p0 c0 {8,S} {12,D} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {10,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {2,S} {12,D} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C11H15-21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {6,D} +6 *3 C u0 p0 c0 {5,D} {8,S} {22,S} +7 *1 C u1 p0 c0 {3,S} {10,S} {21,S} +8 C u0 p0 c0 {6,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +7 *1 C u1 p0 c0 {3,S} {5,S} {11,S} +8 *3 C u0 p0 c0 {6,D} {9,S} {25,S} +9 C u0 p0 c0 {8,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +9 C u0 p0 c0 {2,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C10H17-21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {5,S} {6,D} {8,S} +8 C u0 p0 c0 {7,S} {10,D} {23,S} +9 *1 C u1 p0 c0 {3,S} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +9 C u0 p0 c0 {1,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-11 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} +7 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +8 *3 C u0 p0 c0 {5,S} {7,D} {10,S} +9 *1 C u1 p0 c0 {3,S} {6,S} {27,S} +10 C u0 p0 c0 {8,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +10 C u0 p0 c0 {1,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C12H21-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +4 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {8,S} {28,S} {29,S} {30,S} +6 C u0 p0 c0 {9,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {10,S} {25,S} {26,S} {27,S} +8 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +9 *2 C u0 p0 c0 {3,S} {6,S} {10,D} +10 *3 C u0 p0 c0 {7,S} {9,D} {11,S} +11 C u0 p0 c0 {10,S} {12,D} {31,S} +12 C u0 p0 c0 {11,D} {32,S} {33,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C12H21-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {10,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +8 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +9 C u0 p0 c0 {10,S} {28,S} {29,S} {30,S} +10 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +11 C u0 p0 c0 {2,S} {12,D} {31,S} +12 C u0 p0 c0 {11,D} {32,S} {33,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C12H19-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {5,S} {6,D} {9,S} +8 *1 C u1 p0 c0 {3,S} {10,S} {25,S} +9 C u0 p0 c0 {7,S} {11,D} {27,S} +10 C u0 p0 c0 {8,S} {12,D} {26,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {2,S} {12,D} {26,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C13H21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {8,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} +7 *2 C u0 p0 c0 {3,S} {4,S} {9,D} +8 *1 C u1 p0 c0 {2,S} {5,S} {10,S} +9 *3 C u0 p0 c0 {6,S} {7,D} {11,S} +10 C u0 p0 c0 {8,S} {13,D} {29,S} +11 C u0 p0 c0 {9,S} {12,D} {30,S} +12 C u0 p0 c0 {11,D} {31,S} {32,S} +13 C u0 p0 c0 {10,D} {33,S} {34,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} + +C13H21-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +7 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +10 C u0 p0 c0 {1,S} {13,D} {29,S} +11 C u0 p0 c0 {2,S} {12,D} {30,S} +12 C u0 p0 c0 {11,D} {31,S} {32,S} +13 C u0 p0 c0 {10,D} {33,S} {34,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} + +C12H17-9 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {5,S} {6,D} {8,S} +8 C u0 p0 c0 {7,S} {10,D} {26,S} +9 *1 C u1 p0 c0 {3,S} {11,S} {25,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +9 C u0 p0 c0 {1,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {8,S} {26,S} {27,S} {28,S} +7 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +8 *3 C u0 p0 c0 {6,S} {7,D} {10,S} +9 *1 C u1 p0 c0 {3,S} {5,S} {12,S} +10 C u0 p0 c0 {8,S} {11,D} {29,S} +11 C u0 p0 c0 {10,D} {30,S} {31,S} +12 C u0 p0 c0 {9,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C13H19-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +9 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +10 C u0 p0 c0 {1,S} {11,D} {29,S} +11 C u0 p0 c0 {10,D} {30,S} {31,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C9H13-37 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {6,D} +6 *3 C u0 p0 c0 {5,D} {8,S} {19,S} +7 *1 C u1 p0 c0 {3,S} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-38 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {7,S} {8,S} {14,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C10H15-33 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +7 *1 C u1 p0 c0 {3,S} {5,S} {23,S} +8 *3 C u0 p0 c0 {6,D} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C11H17-21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +4 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +8 *2 C u0 p0 c0 {3,S} {6,S} {9,D} +9 *3 C u0 p0 c0 {8,D} {10,S} {27,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H17-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} + +C11H15-23 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +6 *1 C u1 p0 c0 {3,S} {7,S} {21,S} +7 C u0 p0 c0 {6,S} {9,D} {22,S} +8 *3 C u0 p0 c0 {5,D} {10,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-11 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *1 C u1 p0 c0 {2,S} {5,S} {8,S} +7 *2 C u0 p0 c0 {3,S} {4,S} {9,D} +8 C u0 p0 c0 {6,S} {10,D} {25,S} +9 *3 C u0 p0 c0 {7,D} {11,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {11,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +9 C u0 p0 c0 {1,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C11H13-15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +6 *1 C u1 p0 c0 {3,S} {8,S} {21,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {22,S} +8 C u0 p0 c0 {6,S} {11,T} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 C u0 p0 c0 {8,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C11H13-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {11,T} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 C u0 p0 c0 {8,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C12H15-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +7 *1 C u1 p0 c0 {3,S} {5,S} {9,S} +8 *3 C u0 p0 c0 {6,D} {10,S} {25,S} +9 C u0 p0 c0 {7,S} {12,T} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 C u0 p0 c0 {9,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C12H15-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {10,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +9 C u0 p0 c0 {1,S} {12,T} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 C u0 p0 c0 {9,T} {27,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C10H15-35 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {5,S} {6,D} {9,S} +8 *1 C u1 p0 c0 {3,S} {23,S} {24,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C11H17-23 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +7 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +8 *3 C u0 p0 c0 {5,S} {7,D} {10,S} +9 *1 C u1 p0 c0 {3,S} {6,S} {27,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H17-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} + +C12H19-9 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} +4 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {10,S} {28,S} {29,S} {30,S} +8 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +9 *2 C u0 p0 c0 {3,S} {6,S} {10,D} +10 *3 C u0 p0 c0 {7,S} {9,D} {11,S} +11 C u0 p0 c0 {10,S} {12,T} +12 C u0 p0 c0 {11,T} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {12,S} + +C12H19-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {10,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {2,S} {25,S} {26,S} {27,S} +9 C u0 p0 c0 {10,S} {28,S} {29,S} {30,S} +10 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {31,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} + +C12H17-13 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {5,S} {6,D} {11,S} +8 *1 C u1 p0 c0 {3,S} {9,S} {25,S} +9 C u0 p0 c0 {8,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +9 C u0 p0 c0 {2,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H19-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +7 *2 C u0 p0 c0 {2,S} {4,S} {9,D} +8 *1 C u1 p0 c0 {3,S} {5,S} {10,S} +9 *3 C u0 p0 c0 {6,S} {7,D} {12,S} +10 C u0 p0 c0 {8,S} {11,D} {29,S} +11 C u0 p0 c0 {10,D} {30,S} {31,S} +12 C u0 p0 c0 {9,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C13H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +10 C u0 p0 c0 {1,S} {11,D} {29,S} +11 C u0 p0 c0 {10,D} {30,S} {31,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C12H15-9 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {5,S} {6,D} {9,S} +8 *1 C u1 p0 c0 {3,S} {10,S} {25,S} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,S} {12,T} +11 C u0 p0 c0 {9,T} {26,S} +12 C u0 p0 c0 {10,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C12H15-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +9 C u0 p0 c0 {1,S} {11,T} +10 C u0 p0 c0 {2,S} {12,T} +11 C u0 p0 c0 {9,T} {26,S} +12 C u0 p0 c0 {10,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C13H17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +4 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +7 *2 C u0 p0 c0 {2,S} {4,S} {9,D} +8 *1 C u1 p0 c0 {3,S} {5,S} {10,S} +9 *3 C u0 p0 c0 {6,S} {7,D} {11,S} +10 C u0 p0 c0 {8,S} {13,T} +11 C u0 p0 c0 {9,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 C u0 p0 c0 {10,T} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} + +C13H17-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +10 C u0 p0 c0 {1,S} {13,T} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 C u0 p0 c0 {10,T} {30,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} + +C7H13-8 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C7H11-23 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *1 C u1 p0 c0 {1,S} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {7,D} {14,S} +6 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-27 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {6,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 *3 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 C u0 p0 c0 {1,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C7H9-63 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 *3 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H9-64 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} + +C8H11-27 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *1 C u1 p0 c0 {1,S} {3,S} {7,S} +6 *3 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C6H11-4 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {15,S} +6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H11-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C7H13-10 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {3,S} {19,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C7H13-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C8H15-14 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +2 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {8,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *2 C u0 p0 c0 {1,S} {4,S} {8,D} +8 *3 C u0 p0 c0 {5,S} {7,D} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {8,S} + +C8H15-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C8H13-29 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {18,S} +6 *1 C u1 p0 c0 {1,S} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 C u0 p0 c0 {2,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-29 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {21,S} +8 C u0 p0 c0 {6,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C8H11-29 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {17,S} +6 *1 C u1 p0 c0 {1,S} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C9H13-39 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C7H13-12 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *3 C u0 p0 c0 {2,S} {4,S} {5,D} +7 *1 C u1 p0 c0 {1,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C8H15-16 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {2,S} {3,S} {6,D} +8 *1 C u1 p0 c0 {1,S} {5,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} + +C8H15-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C9H17-13 +multiplicity 2 +1 *4 C u0 p0 c0 {7,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {9,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +7 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +8 *2 C u0 p0 c0 {1,S} {6,S} {9,D} +9 *3 C u0 p0 c0 {4,S} {5,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} + +C9H17-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *2 C u1 p0 c0 {2,S} {3,S} {8,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C9H15-31 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *3 C u0 p0 c0 {2,S} {4,S} {5,D} +7 *1 C u1 p0 c0 {1,S} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 C u0 p0 c0 {2,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-23 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {7,D} +7 *3 C u0 p0 c0 {2,S} {4,S} {6,D} +8 *1 C u1 p0 c0 {1,S} {3,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +9 C u0 p0 c0 {2,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C9H13-41 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {1,S} {4,S} {6,D} +6 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +7 *1 C u1 p0 c0 {1,S} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C10H15-37 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {7,D} +7 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +8 *1 C u1 p0 c0 {1,S} {5,S} {9,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {10,S} + +C10H15-38 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C7H11-25 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *3 C u0 p0 c0 {3,D} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {7,D} {14,S} +6 *1 C u1 p0 c0 {1,S} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-31 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *1 C u1 p0 c0 {1,S} {3,S} {17,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 C u0 p0 c0 {2,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-33 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {6,D} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 C u0 p0 c0 {2,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H13-43 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *1 C u1 p0 c0 {1,S} {6,S} {15,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,S} {9,D} {17,S} +7 C u0 p0 c0 {5,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {9,D} {17,S} +7 C u0 p0 c0 {2,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-39 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *3 C u0 p0 c0 {5,D} {8,S} {19,S} +7 C u0 p0 c0 {4,S} {10,D} {20,S} +8 C u0 p0 c0 {6,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 C u0 p0 c0 {1,S} {10,D} {20,S} +8 C u0 p0 c0 {2,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C9H11-27 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *3 C u0 p0 c0 {3,D} {6,S} {16,S} +5 *1 C u1 p0 c0 {1,S} {8,S} {15,S} +6 C u0 p0 c0 {4,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-27 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *1 C u1 p0 c0 {1,S} {3,S} {9,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 C u0 p0 c0 {2,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C8H13-33 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 *1 C u1 p0 c0 {1,S} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 C u0 p0 c0 {1,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-35 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *3 C u0 p0 c0 {3,S} {5,D} {8,S} +7 *1 C u1 p0 c0 {1,S} {4,S} {21,S} +8 C u0 p0 c0 {6,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-25 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {7,S} {11,S} {12,S} +2 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +6 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *2 C u0 p0 c0 {1,S} {4,S} {8,D} +8 *3 C u0 p0 c0 {5,S} {7,D} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +9 C u0 p0 c0 {2,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H15-41 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {7,S} +6 *1 C u1 p0 c0 {1,S} {8,S} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {20,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {2,S} {10,D} {20,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-25 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {2,S} {8,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {9,S} +8 C u0 p0 c0 {6,S} {11,D} {24,S} +9 C u0 p0 c0 {7,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 C u0 p0 c0 {1,S} {11,D} {24,S} +9 C u0 p0 c0 {2,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C10H13-29 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {8,D} {20,S} +7 *1 C u1 p0 c0 {1,S} {9,S} {19,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 C u0 p0 c0 {1,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-25 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +3 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *3 C u0 p0 c0 {3,S} {5,D} {8,S} +7 *1 C u1 p0 c0 {1,S} {4,S} {10,S} +8 C u0 p0 c0 {6,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C7H9-65 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *3 C u0 p0 c0 {3,D} {6,S} {14,S} +5 *1 C u1 p0 c0 {1,S} {13,S} {15,S} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H9-66 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} + +C8H11-31 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *1 C u1 p0 c0 {1,S} {3,S} {17,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C9H13-45 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {6,D} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C9H11-29 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *1 C u1 p0 c0 {1,S} {5,S} {15,S} +5 C u0 p0 c0 {4,S} {7,D} {16,S} +6 *3 C u0 p0 c0 {3,D} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-31 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {6,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {4,S} {8,D} {19,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 C u0 p0 c0 {1,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C9H9-15 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *1 C u1 p0 c0 {1,S} {6,S} {15,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H11-55 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *1 C u1 p0 c0 {1,S} {3,S} {7,S} +6 *3 C u0 p0 c0 {4,D} {8,S} {19,S} +7 C u0 p0 c0 {5,S} {10,T} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-56 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 C u0 p0 c0 {1,S} {10,T} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C8H11-33 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {7,S} +6 *1 C u1 p0 c0 {1,S} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C9H13-47 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *3 C u0 p0 c0 {4,S} {5,D} {8,S} +7 *1 C u1 p0 c0 {1,S} {3,S} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-48 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C10H15-43 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {7,S} {11,S} {12,S} +2 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +6 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *2 C u0 p0 c0 {1,S} {4,S} {8,D} +8 *3 C u0 p0 c0 {5,S} {7,D} {9,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {10,S} + +C10H15-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C10H13-33 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {9,S} +6 *1 C u1 p0 c0 {1,S} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 C u0 p0 c0 {2,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-27 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {10,S} +8 C u0 p0 c0 {6,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C10H11-57 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {7,S} +6 *1 C u1 p0 c0 {1,S} {8,S} {19,S} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-17 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +3 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {9,S} +8 C u0 p0 c0 {6,S} {11,T} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 C u0 p0 c0 {8,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C11H13-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 C u0 p0 c0 {1,S} {11,T} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 C u0 p0 c0 {8,T} {24,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C7H13-14 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {2,S} {4,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {3,S} {4,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C8H15-18 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *2 C u0 p0 c0 {2,S} {5,S} {8,D} +8 *3 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C8H15-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {3,S} {4,S} {7,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C8H13-35 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +5 *1 C u1 p0 c0 {2,S} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 *3 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {3,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-37 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {7,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {8,D} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 *3 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {3,S} {4,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C8H11-35 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *1 C u1 p0 c0 {2,S} {7,S} {16,S} +6 *3 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {3,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C9H13-49 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {2,S} {4,S} {8,S} +7 *3 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-50 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {3,S} {4,S} {6,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C7H13-16 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *3 C u0 p0 c0 {4,S} {5,D} {18,S} +7 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C8H15-20 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {3,S} {8,D} +7 *1 C u1 p0 c0 {2,S} {4,S} {22,S} +8 *3 C u0 p0 c0 {5,S} {6,D} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C8H15-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C9H17-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +3 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +8 *2 C u0 p0 c0 {2,S} {5,S} {9,D} +9 *3 C u0 p0 c0 {6,S} {8,D} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {9,S} + +C9H17-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {9,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C9H15-39 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *3 C u0 p0 c0 {4,S} {5,D} {21,S} +7 *1 C u1 p0 c0 {2,S} {8,S} {20,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-40 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +8 C u0 p0 c0 {2,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-27 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +7 *1 C u1 p0 c0 {1,S} {3,S} {9,S} +8 *3 C u0 p0 c0 {5,S} {6,D} {24,S} +9 C u0 p0 c0 {7,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +9 C u0 p0 c0 {1,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C9H13-51 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *3 C u0 p0 c0 {4,S} {5,D} {20,S} +7 *1 C u1 p0 c0 {2,S} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C10H15-45 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +6 *2 C u0 p0 c0 {1,S} {3,S} {8,D} +7 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +8 *3 C u0 p0 c0 {5,S} {6,D} {24,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C8H15-22 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {3,S} {5,S} {6,D} +8 *1 C u1 p0 c0 {2,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C8H15-23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C9H17-17 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +7 *2 C u0 p0 c0 {1,S} {4,S} {8,D} +8 *3 C u0 p0 c0 {3,S} {5,S} {7,D} +9 *1 C u1 p0 c0 {2,S} {6,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {9,S} + +C9H17-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {9,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C10H19-7 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {8,S} {27,S} {28,S} {29,S} +5 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {10,S} {24,S} {25,S} {26,S} +8 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +9 *2 C u0 p0 c0 {2,S} {6,S} {10,D} +10 *3 C u0 p0 c0 {5,S} {7,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {4,S} + +C10H19-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {10,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +7 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +8 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +9 C u0 p0 c0 {10,S} {27,S} {28,S} {29,S} +10 *2 C u1 p0 c0 {2,S} {4,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} + +C10H17-29 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +3 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {7,D} +7 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +8 *1 C u1 p0 c0 {2,S} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +9 C u0 p0 c0 {2,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {9,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {9,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +7 *2 C u0 p0 c0 {2,S} {6,S} {8,D} +8 *3 C u0 p0 c0 {4,S} {5,S} {7,D} +9 *1 C u1 p0 c0 {1,S} {3,S} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {9,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +10 C u0 p0 c0 {2,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C10H15-47 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {7,D} +7 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +8 *1 C u1 p0 c0 {2,S} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-48 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C11H17-27 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +2 *4 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +6 C u0 p0 c0 {9,S} {22,S} {23,S} {24,S} +7 *2 C u0 p0 c0 {1,S} {5,S} {8,D} +8 *3 C u0 p0 c0 {3,S} {4,S} {7,D} +9 *1 C u1 p0 c0 {2,S} {6,S} {10,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {11,S} + +C11H17-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {9,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} + +C8H13-37 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +5 *3 C u0 p0 c0 {4,D} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 *1 C u1 p0 c0 {2,S} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-38 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-41 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {2,S} {4,S} {20,S} +7 *3 C u0 p0 c0 {5,D} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +8 C u0 p0 c0 {2,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-31 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *2 C u0 p0 c0 {2,S} {5,S} {8,D} +8 *3 C u0 p0 c0 {7,D} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +9 C u0 p0 c0 {2,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H15-49 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *1 C u1 p0 c0 {2,S} {7,S} {18,S} +6 *3 C u0 p0 c0 {4,D} {8,S} {19,S} +7 C u0 p0 c0 {5,S} {10,D} {21,S} +8 C u0 p0 c0 {6,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-50 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {10,D} {21,S} +8 C u0 p0 c0 {2,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-29 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +7 *3 C u0 p0 c0 {6,D} {9,S} {22,S} +8 C u0 p0 c0 {5,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {2,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C10H13-35 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +5 *3 C u0 p0 c0 {4,D} {7,S} {19,S} +6 *1 C u1 p0 c0 {2,S} {9,S} {18,S} +7 C u0 p0 c0 {5,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-29 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {2,S} {4,S} {10,S} +7 *3 C u0 p0 c0 {5,D} {8,S} {22,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +8 C u0 p0 c0 {2,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C9H15-43 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *3 C u0 p0 c0 {4,S} {5,D} {7,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 *1 C u1 p0 c0 {2,S} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-44 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-33 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +6 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +7 *3 C u0 p0 c0 {4,S} {6,D} {9,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {24,S} +9 C u0 p0 c0 {7,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +9 C u0 p0 c0 {1,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +3 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {9,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +8 *2 C u0 p0 c0 {2,S} {5,S} {9,D} +9 *3 C u0 p0 c0 {6,S} {8,D} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {9,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +10 C u0 p0 c0 {2,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H17-31 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *3 C u0 p0 c0 {4,S} {5,D} {8,S} +7 *1 C u1 p0 c0 {2,S} {9,S} {22,S} +8 C u0 p0 c0 {6,S} {11,D} {23,S} +9 C u0 p0 c0 {7,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +8 C u0 p0 c0 {1,S} {11,D} {23,S} +9 C u0 p0 c0 {2,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +6 *2 C u0 p0 c0 {2,S} {4,S} {8,D} +7 *1 C u1 p0 c0 {1,S} {3,S} {9,S} +8 *3 C u0 p0 c0 {5,S} {6,D} {10,S} +9 C u0 p0 c0 {7,S} {12,D} {27,S} +10 C u0 p0 c0 {8,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +9 C u0 p0 c0 {1,S} {12,D} {27,S} +10 C u0 p0 c0 {2,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C11H15-31 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *3 C u0 p0 c0 {4,S} {5,D} {7,S} +7 C u0 p0 c0 {6,S} {9,D} {23,S} +8 *1 C u1 p0 c0 {2,S} {10,S} {22,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-15 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +6 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +7 *3 C u0 p0 c0 {4,S} {6,D} {9,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {11,S} +9 C u0 p0 c0 {7,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +9 C u0 p0 c0 {1,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C8H11-37 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +5 *3 C u0 p0 c0 {4,D} {7,S} {17,S} +6 *1 C u1 p0 c0 {2,S} {16,S} {18,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-38 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C9H13-53 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {2,S} {4,S} {20,S} +7 *3 C u0 p0 c0 {5,D} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-54 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C10H15-51 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *2 C u0 p0 c0 {2,S} {5,S} {8,D} +8 *3 C u0 p0 c0 {7,D} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-52 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C10H13-37 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +5 *1 C u1 p0 c0 {2,S} {6,S} {18,S} +6 C u0 p0 c0 {5,S} {8,D} {19,S} +7 *3 C u0 p0 c0 {4,D} {9,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-33 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {7,S} +6 *2 C u0 p0 c0 {1,S} {3,S} {8,D} +7 C u0 p0 c0 {5,S} {9,D} {22,S} +8 *3 C u0 p0 c0 {6,D} {10,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C10H11-59 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *1 C u1 p0 c0 {2,S} {7,S} {18,S} +6 *3 C u0 p0 c0 {4,D} {8,S} {19,S} +7 C u0 p0 c0 {5,S} {10,T} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-60 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {10,T} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-19 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {2,S} {4,S} {8,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {22,S} +8 C u0 p0 c0 {6,S} {11,T} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 C u0 p0 c0 {8,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C11H13-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +8 C u0 p0 c0 {1,S} {11,T} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 C u0 p0 c0 {8,T} {24,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C9H13-55 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *3 C u0 p0 c0 {4,S} {5,D} {8,S} +7 *1 C u1 p0 c0 {2,S} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-56 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C10H15-53 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +6 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +7 *3 C u0 p0 c0 {4,S} {6,D} {9,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {24,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C11H17-33 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +3 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {9,S} {22,S} {23,S} {24,S} +7 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +8 *2 C u0 p0 c0 {2,S} {5,S} {9,D} +9 *3 C u0 p0 c0 {6,S} {8,D} {10,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {11,S} + +C11H17-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {9,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} + +C11H15-35 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *3 C u0 p0 c0 {4,S} {5,D} {10,S} +7 *1 C u1 p0 c0 {2,S} {8,S} {22,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +8 C u0 p0 c0 {2,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-17 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +6 *2 C u0 p0 c0 {1,S} {3,S} {8,D} +7 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +8 *3 C u0 p0 c0 {5,S} {6,D} {11,S} +9 C u0 p0 c0 {7,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +9 C u0 p0 c0 {1,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C11H13-21 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *3 C u0 p0 c0 {4,S} {5,D} {8,S} +7 *1 C u1 p0 c0 {2,S} {9,S} {22,S} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C11H13-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C12H15-11 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +6 *2 C u0 p0 c0 {1,S} {3,S} {8,D} +7 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +8 *3 C u0 p0 c0 {5,S} {6,D} {10,S} +9 C u0 p0 c0 {7,S} {12,T} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 C u0 p0 c0 {9,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C12H15-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +9 C u0 p0 c0 {1,S} {12,T} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 C u0 p0 c0 {9,T} {27,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C7H11-27 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *6 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *4 C u0 p0 c0 {4,D} {7,S} {14,S} +6 *3 C u0 p0 c0 {3,D} {15,S} {17,S} +7 *1 C u1 p0 c0 {5,S} {16,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} + +C7H11-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {11,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {18,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} + +C8H13-39 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {8,D} +5 *6 C u0 p0 c0 {1,S} {7,D} {18,S} +6 *1 C u1 p0 c0 {3,S} {7,S} {17,S} +7 *4 C u0 p0 c0 {5,D} {6,S} {19,S} +8 *3 C u0 p0 c0 {4,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {21,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} + +C9H15-45 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {8,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {9,D} +7 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +8 *4 C u0 p0 c0 {5,S} {7,D} {22,S} +9 *3 C u0 p0 c0 {6,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {24,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {23,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} + +C9H13-57 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {8,D} +4 *6 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *4 C u0 p0 c0 {4,D} {6,S} {18,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {9,D} {17,S} +8 *3 C u0 p0 c0 {3,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-58 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {8,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {1,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-55 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {9,D} +5 *1 C u1 p0 c0 {3,S} {7,S} {8,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 *4 C u0 p0 c0 {5,S} {6,D} {21,S} +8 C u0 p0 c0 {5,S} {10,D} {20,S} +9 *3 C u0 p0 c0 {4,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-56 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {6,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {1,S} {9,D} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {22,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C9H11-31 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,D} +4 *6 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *4 C u0 p0 c0 {4,D} {6,S} {16,S} +6 *1 C u1 p0 c0 {5,S} {8,S} {17,S} +7 *3 C u0 p0 c0 {3,D} {18,S} {19,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {8,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {19,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-39 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {8,D} +5 *1 C u1 p0 c0 {3,S} {7,S} {9,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 *4 C u0 p0 c0 {5,S} {6,D} {20,S} +8 *3 C u0 p0 c0 {4,D} {21,S} {22,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C8H13-41 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {17,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {19,S} +8 *1 C u1 p0 c0 {7,S} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {21,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} + +C9H15-47 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *3 C u0 p0 c0 {4,S} {5,D} {22,S} +7 *6 C u0 p0 c0 {1,S} {9,D} {23,S} +8 *1 C u1 p0 c0 {3,S} {9,S} {21,S} +9 *4 C u0 p0 c0 {7,D} {8,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} + +C9H15-48 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {24,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {23,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} + +C10H17-35 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {8,D} +7 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +8 *3 C u0 p0 c0 {5,S} {6,D} {25,S} +9 *6 C u0 p0 c0 {1,S} {10,D} {26,S} +10 *4 C u0 p0 c0 {7,S} {9,D} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} + +C10H17-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {8,S} {10,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +9 *4 C u0 p0 c0 {1,S} {10,D} {27,S} +10 *6 C u0 p0 c0 {3,S} {9,D} {26,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} + +C10H15-57 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {19,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {22,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {21,S} +9 C u0 p0 c0 {8,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {2,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-35 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {8,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +3 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {7,D} +6 *1 C u1 p0 c0 {3,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {23,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} +9 *4 C u0 p0 c0 {6,S} {8,D} {25,S} +10 C u0 p0 c0 {6,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {7,S} {10,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C10H13-41 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {19,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {22,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-37 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {8,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {7,D} +6 *1 C u1 p0 c0 {3,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {23,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} +9 *4 C u0 p0 c0 {6,S} {8,D} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {8,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C9H15-49 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {1,S} {4,S} {6,D} +6 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +7 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {22,S} +9 *1 C u1 p0 c0 {8,S} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {24,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {23,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} + +C10H17-37 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {9,S} {16,S} {17,S} {18,S} +6 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +7 *3 C u0 p0 c0 {2,S} {4,S} {6,D} +8 *6 C u0 p0 c0 {1,S} {10,D} {26,S} +9 *1 C u1 p0 c0 {5,S} {10,S} {25,S} +10 *4 C u0 p0 c0 {8,D} {9,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} + +C10H17-38 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {11,S} +3 *5 C u0 p0 c0 {8,S} {10,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +9 *4 C u0 p0 c0 {2,S} {10,D} {27,S} +10 *6 C u0 p0 c0 {3,S} {9,D} {26,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} + +C11H19-17 +multiplicity 2 +1 *5 C u0 p0 c0 {7,S} {10,S} {12,S} {13,S} +2 C u0 p0 c0 {8,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +7 *2 C u0 p0 c0 {1,S} {5,S} {8,D} +8 *3 C u0 p0 c0 {2,S} {4,S} {7,D} +9 *1 C u1 p0 c0 {3,S} {6,S} {11,S} +10 *6 C u0 p0 c0 {1,S} {11,D} {29,S} +11 *4 C u0 p0 c0 {9,S} {10,D} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} + +C11H19-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 *5 C u0 p0 c0 {9,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +9 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +10 *4 C u0 p0 c0 {2,S} {11,D} {30,S} +11 *6 C u0 p0 c0 {3,S} {10,D} {29,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {10,S} + +C11H17-37 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +2 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u0 p0 c0 {1,S} {4,S} {6,D} +6 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +7 *6 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {25,S} +9 *1 C u1 p0 c0 {8,S} {10,S} {24,S} +10 C u0 p0 c0 {9,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-38 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {10,S} {12,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {25,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +10 C u0 p0 c0 {2,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19-13 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {9,S} {13,S} {14,S} +2 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {7,D} +7 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +8 *1 C u1 p0 c0 {5,S} {10,S} {11,S} +9 *6 C u0 p0 c0 {1,S} {10,D} {27,S} +10 *4 C u0 p0 c0 {8,S} {9,D} {28,S} +11 C u0 p0 c0 {8,S} {12,D} {29,S} +12 C u0 p0 c0 {11,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {8,S} {11,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +9 *4 C u0 p0 c0 {2,S} {11,D} {28,S} +10 C u0 p0 c0 {2,S} {12,D} {29,S} +11 *6 C u0 p0 c0 {3,S} {9,D} {27,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C11H15-39 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +2 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *3 C u0 p0 c0 {2,S} {4,S} {5,D} +7 *6 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {24,S} +9 *1 C u1 p0 c0 {8,S} {10,S} {25,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-40 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {10,S} {12,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {25,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C12H17-19 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {9,S} {13,S} {14,S} +2 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +6 *2 C u0 p0 c0 {1,S} {3,S} {7,D} +7 *3 C u0 p0 c0 {2,S} {4,S} {6,D} +8 *1 C u1 p0 c0 {5,S} {10,S} {11,S} +9 *6 C u0 p0 c0 {1,S} {10,D} {27,S} +10 *4 C u0 p0 c0 {8,S} {9,D} {28,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {11,S} +3 *5 C u0 p0 c0 {8,S} {10,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +9 *4 C u0 p0 c0 {2,S} {10,D} {28,S} +10 *6 C u0 p0 c0 {3,S} {9,D} {27,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} + +C9H13-59 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *6 C u0 p0 c0 {1,S} {6,D} {15,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {16,S} +6 *4 C u0 p0 c0 {4,D} {8,S} {18,S} +7 C u0 p0 c0 {5,S} {9,D} {17,S} +8 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-60 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {1,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-59 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {7,D} +5 *6 C u0 p0 c0 {1,S} {8,D} {20,S} +6 *1 C u1 p0 c0 {3,S} {8,S} {19,S} +7 *3 C u0 p0 c0 {4,D} {9,S} {21,S} +8 *4 C u0 p0 c0 {5,D} {6,S} {23,S} +9 C u0 p0 c0 {7,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-60 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {2,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-39 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {9,D} +6 *1 C u1 p0 c0 {3,S} {4,S} {8,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *4 C u0 p0 c0 {6,S} {7,D} {26,S} +9 *3 C u0 p0 c0 {5,D} {10,S} {24,S} +10 C u0 p0 c0 {9,S} {11,D} {25,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {12,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {26,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +10 C u0 p0 c0 {2,S} {11,D} {25,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H15-41 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *6 C u0 p0 c0 {1,S} {6,D} {17,S} +5 *3 C u0 p0 c0 {3,D} {8,S} {19,S} +6 *4 C u0 p0 c0 {4,D} {7,S} {20,S} +7 *1 C u1 p0 c0 {6,S} {9,S} {18,S} +8 C u0 p0 c0 {5,S} {11,D} {21,S} +9 C u0 p0 c0 {7,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {23,S} {24,S} +11 C u0 p0 c0 {8,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C11H15-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {1,S} {11,D} {21,S} +9 C u0 p0 c0 {2,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {23,S} {24,S} +11 C u0 p0 c0 {8,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C12H17-21 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {8,D} +5 *1 C u1 p0 c0 {3,S} {7,S} {9,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {21,S} +7 *4 C u0 p0 c0 {5,S} {6,D} {25,S} +8 *3 C u0 p0 c0 {4,D} {10,S} {22,S} +9 C u0 p0 c0 {5,S} {11,D} {23,S} +10 C u0 p0 c0 {8,S} {12,D} {24,S} +11 C u0 p0 c0 {9,D} {26,S} {27,S} +12 C u0 p0 c0 {10,D} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C12H17-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {1,S} {9,D} {25,S} +8 C u0 p0 c0 {1,S} {11,D} {23,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +10 C u0 p0 c0 {2,S} {12,D} {24,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {10,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C11H13-23 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *6 C u0 p0 c0 {1,S} {6,D} {17,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {18,S} +6 *4 C u0 p0 c0 {4,D} {8,S} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {19,S} +8 *1 C u1 p0 c0 {6,S} {10,S} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {13,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {21,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {1,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-13 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {7,D} +5 *1 C u1 p0 c0 {3,S} {8,S} {11,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *3 C u0 p0 c0 {4,D} {9,S} {22,S} +8 *4 C u0 p0 c0 {5,S} {6,D} {24,S} +9 C u0 p0 c0 {7,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {24,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +9 C u0 p0 c0 {2,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C10H15-61 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {7,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {10,D} {21,S} +8 *4 C u0 p0 c0 {6,D} {9,S} {20,S} +9 *1 C u1 p0 c0 {8,S} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-62 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {6,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {22,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {21,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-41 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *3 C u0 p0 c0 {3,S} {5,D} {10,S} +7 *6 C u0 p0 c0 {1,S} {9,D} {24,S} +8 *1 C u1 p0 c0 {4,S} {9,S} {23,S} +9 *4 C u0 p0 c0 {7,D} {8,S} {26,S} +10 C u0 p0 c0 {6,S} {11,D} {25,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {12,S} +3 *5 C u0 p0 c0 {7,S} {10,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {2,S} {10,D} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {25,S} +10 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19-15 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {9,S} {13,S} {14,S} +2 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {8,D} +7 *1 C u1 p0 c0 {3,S} {4,S} {10,S} +8 *3 C u0 p0 c0 {5,S} {6,D} {11,S} +9 *6 C u0 p0 c0 {1,S} {10,D} {27,S} +10 *4 C u0 p0 c0 {7,S} {9,D} {29,S} +11 C u0 p0 c0 {8,S} {12,D} {28,S} +12 C u0 p0 c0 {11,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} +3 *5 C u0 p0 c0 {8,S} {11,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +9 *4 C u0 p0 c0 {1,S} {11,D} {29,S} +10 C u0 p0 c0 {2,S} {12,D} {28,S} +11 *6 C u0 p0 c0 {3,S} {9,D} {27,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H17-23 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {8,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {21,S} +7 *4 C u0 p0 c0 {6,D} {9,S} {23,S} +8 C u0 p0 c0 {5,S} {11,D} {24,S} +9 *1 C u1 p0 c0 {7,S} {10,S} {22,S} +10 C u0 p0 c0 {9,S} {12,D} {25,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {10,D} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C12H17-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {2,S} {9,D} {23,S} +8 C u0 p0 c0 {1,S} {11,D} {24,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +10 C u0 p0 c0 {2,S} {12,D} {25,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {10,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C13H19-5 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +2 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *3 C u0 p0 c0 {4,S} {5,D} {10,S} +7 *1 C u1 p0 c0 {3,S} {9,S} {11,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *4 C u0 p0 c0 {7,S} {8,D} {27,S} +10 C u0 p0 c0 {6,S} {12,D} {26,S} +11 C u0 p0 c0 {7,S} {13,D} {28,S} +12 C u0 p0 c0 {10,D} {29,S} {30,S} +13 C u0 p0 c0 {11,D} {31,S} {32,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C13H19-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} +3 *5 C u0 p0 c0 {7,S} {11,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {2,S} {11,D} {27,S} +9 C u0 p0 c0 {1,S} {12,D} {26,S} +10 C u0 p0 c0 {2,S} {13,D} {28,S} +11 *6 C u0 p0 c0 {3,S} {8,D} {25,S} +12 C u0 p0 c0 {9,D} {29,S} {30,S} +13 C u0 p0 c0 {10,D} {31,S} {32,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C12H15-15 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {7,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 C u0 p0 c0 {5,S} {10,D} {22,S} +8 *4 C u0 p0 c0 {6,D} {9,S} {23,S} +9 *1 C u1 p0 c0 {8,S} {11,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {9,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {11,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {24,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {22,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C13H17-3 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +2 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +3 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *3 C u0 p0 c0 {3,S} {5,D} {10,S} +7 *1 C u1 p0 c0 {4,S} {9,S} {12,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *4 C u0 p0 c0 {7,S} {8,D} {26,S} +10 C u0 p0 c0 {6,S} {11,D} {27,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {7,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C13H17-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {12,S} +3 *5 C u0 p0 c0 {7,S} {10,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {2,S} {10,D} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 *6 C u0 p0 c0 {3,S} {8,D} {25,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C9H11-33 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *6 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *4 C u0 p0 c0 {4,D} {7,S} {16,S} +6 *3 C u0 p0 c0 {3,D} {8,S} {17,S} +7 *1 C u1 p0 c0 {5,S} {18,S} {19,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {19,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-43 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {8,D} +5 *6 C u0 p0 c0 {1,S} {7,D} {20,S} +6 *1 C u1 p0 c0 {3,S} {7,S} {19,S} +7 *4 C u0 p0 c0 {5,D} {6,S} {21,S} +8 *3 C u0 p0 c0 {4,D} {9,S} {22,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-43 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +2 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {9,D} +6 *1 C u1 p0 c0 {2,S} {4,S} {8,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *4 C u0 p0 c0 {6,S} {7,D} {24,S} +9 *3 C u0 p0 c0 {5,D} {10,S} {25,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {12,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C11H13-25 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {8,D} +4 *6 C u0 p0 c0 {1,S} {5,D} {17,S} +5 *4 C u0 p0 c0 {4,D} {6,S} {19,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 *3 C u0 p0 c0 {3,D} {10,S} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {8,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {13,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {1,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-17 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {9,D} +5 *1 C u1 p0 c0 {3,S} {7,S} {8,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {21,S} +7 *4 C u0 p0 c0 {5,S} {6,D} {23,S} +8 C u0 p0 c0 {5,S} {10,D} {22,S} +9 *3 C u0 p0 c0 {4,D} {11,S} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {1,S} {9,D} {24,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C11H11-5 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *6 C u0 p0 c0 {1,S} {5,D} {17,S} +5 *4 C u0 p0 c0 {4,D} {7,S} {18,S} +6 *3 C u0 p0 c0 {3,D} {8,S} {20,S} +7 *1 C u1 p0 c0 {5,S} {9,S} {19,S} +8 C u0 p0 c0 {6,S} {11,T} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 C u0 p0 c0 {8,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C11H11-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {1,S} {11,T} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 C u0 p0 c0 {8,T} {22,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C12H13-3 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {8,D} +5 *1 C u1 p0 c0 {3,S} {7,S} {9,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {21,S} +7 *4 C u0 p0 c0 {5,S} {6,D} {22,S} +8 *3 C u0 p0 c0 {4,D} {10,S} {23,S} +9 C u0 p0 c0 {5,S} {12,T} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 C u0 p0 c0 {9,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C12H13-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +9 C u0 p0 c0 {1,S} {12,T} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 C u0 p0 c0 {9,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C10H13-45 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {9,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {20,S} +8 *1 C u1 p0 c0 {7,S} {21,S} {22,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-46 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-45 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *3 C u0 p0 c0 {3,S} {5,D} {10,S} +7 *6 C u0 p0 c0 {1,S} {9,D} {24,S} +8 *1 C u1 p0 c0 {4,S} {9,S} {23,S} +9 *4 C u0 p0 c0 {7,D} {8,S} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-46 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {12,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {25,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C12H17-25 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {9,S} {13,S} {14,S} +2 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {8,D} +7 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +8 *3 C u0 p0 c0 {5,S} {6,D} {11,S} +9 *6 C u0 p0 c0 {1,S} {10,D} {27,S} +10 *4 C u0 p0 c0 {7,S} {9,D} {28,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {8,S} {10,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +9 *4 C u0 p0 c0 {1,S} {10,D} {28,S} +10 *6 C u0 p0 c0 {3,S} {9,D} {27,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} + +C12H15-19 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {11,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {21,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {24,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {22,S} +9 C u0 p0 c0 {8,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {24,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +9 C u0 p0 c0 {2,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C13H17-5 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {7,D} +6 *1 C u1 p0 c0 {3,S} {9,S} {10,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {12,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *4 C u0 p0 c0 {6,S} {8,D} {26,S} +10 C u0 p0 c0 {6,S} {11,D} {27,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {7,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C13H17-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {7,S} {10,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {1,S} {10,D} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 *6 C u0 p0 c0 {3,S} {8,D} {25,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C12H13-5 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *3 C u0 p0 c0 {3,S} {4,D} {9,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {21,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {22,S} +8 *1 C u1 p0 c0 {7,S} {10,S} {23,S} +9 C u0 p0 c0 {5,S} {12,T} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 C u0 p0 c0 {9,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C12H13-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {23,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +9 C u0 p0 c0 {1,S} {12,T} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 C u0 p0 c0 {9,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C13H15 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +6 *3 C u0 p0 c0 {4,S} {5,D} {10,S} +7 *1 C u1 p0 c0 {3,S} {9,S} {11,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *4 C u0 p0 c0 {7,S} {8,D} {26,S} +10 C u0 p0 c0 {6,S} {13,T} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 C u0 p0 c0 {10,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} + +C13H15-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {26,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {25,S} +10 C u0 p0 c0 {1,S} {13,T} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 C u0 p0 c0 {10,T} {28,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} + +C8H13-43 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {7,D} +5 C u0 p0 c0 {4,S} {8,D} {15,S} +6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} +7 *3 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-44 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *3 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {4,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-51 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {2,S} {7,S} {8,D} +6 *1 C u1 p0 c0 {3,S} {4,S} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 *3 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-52 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 *3 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +5 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {4,S} {5,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-39 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 *2 C u0 p0 c0 {3,S} {8,S} {9,D} +8 C u0 p0 c0 {7,S} {10,D} {23,S} +9 *3 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 *3 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +5 *5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {4,S} {5,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H15-63 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {8,D} +5 *1 C u1 p0 c0 {3,S} {7,S} {17,S} +6 C u0 p0 c0 {4,S} {10,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 *3 C u0 p0 c0 {4,D} {20,S} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-64 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 *3 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {4,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-43 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {7,S} +6 *2 C u0 p0 c0 {3,S} {8,S} {9,D} +7 C u0 p0 c0 {5,S} {10,D} {22,S} +8 C u0 p0 c0 {6,S} {11,D} {21,S} +9 *3 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 *3 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} +5 *5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {4,S} {5,S} {9,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C10H13-47 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {7,D} +5 C u0 p0 c0 {4,S} {8,D} {18,S} +6 *1 C u1 p0 c0 {3,S} {9,S} {17,S} +7 *3 C u0 p0 c0 {4,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 *3 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {4,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-47 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {2,S} {7,S} {8,D} +6 *1 C u1 p0 c0 {3,S} {4,S} {10,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 *3 C u0 p0 c0 {5,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 *3 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} +5 *5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {4,S} {5,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C9H15-53 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {7,S} +6 *3 C u0 p0 c0 {4,S} {5,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 *1 C u1 p0 c0 {3,S} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-41 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +6 *2 C u0 p0 c0 {2,S} {8,D} {9,S} +7 *1 C u1 p0 c0 {3,S} {4,S} {23,S} +8 *3 C u0 p0 c0 {5,S} {6,D} {24,S} +9 C u0 p0 c0 {6,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +8 *2 C u0 p0 c0 {3,S} {9,D} {10,S} +9 *3 C u0 p0 c0 {6,S} {8,D} {27,S} +10 C u0 p0 c0 {8,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +8 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H17-45 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {8,S} +6 *1 C u1 p0 c0 {3,S} {9,S} {21,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {22,S} +8 C u0 p0 c0 {5,S} {10,D} {23,S} +9 C u0 p0 c0 {6,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C12H19-17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {10,S} +8 *3 C u0 p0 c0 {5,S} {7,D} {25,S} +9 C u0 p0 c0 {6,S} {11,D} {26,S} +10 C u0 p0 c0 {7,S} {12,D} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +7 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {8,S} {12,D} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C11H15-49 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {7,S} +6 *3 C u0 p0 c0 {4,S} {5,D} {21,S} +7 C u0 p0 c0 {5,S} {9,D} {23,S} +8 *1 C u1 p0 c0 {3,S} {10,S} {22,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-27 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +6 *2 C u0 p0 c0 {2,S} {8,D} {9,S} +7 *1 C u1 p0 c0 {3,S} {4,S} {11,S} +8 *3 C u0 p0 c0 {5,S} {6,D} {25,S} +9 C u0 p0 c0 {6,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C10H17-43 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *2 C u0 p0 c0 {2,S} {6,D} {8,S} +8 C u0 p0 c0 {7,S} {10,D} {23,S} +9 *1 C u1 p0 c0 {3,S} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-44 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +4 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {8,D} +8 *2 C u0 p0 c0 {2,S} {7,D} {10,S} +9 *1 C u1 p0 c0 {3,S} {6,S} {27,S} +10 C u0 p0 c0 {8,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +8 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +9 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C12H21-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {10,S} {17,S} {18,S} +4 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {9,S} {28,S} {29,S} {30,S} +8 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +9 *3 C u0 p0 c0 {6,S} {7,S} {10,D} +10 *2 C u0 p0 c0 {3,S} {9,D} {11,S} +11 C u0 p0 c0 {10,S} {12,D} {31,S} +12 C u0 p0 c0 {11,D} {32,S} {33,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C12H21-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {10,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {2,S} {25,S} {26,S} {27,S} +9 C u0 p0 c0 {2,S} {28,S} {29,S} {30,S} +10 *2 C u1 p0 c0 {2,S} {5,S} {11,S} +11 C u0 p0 c0 {10,S} {12,D} {31,S} +12 C u0 p0 c0 {11,D} {32,S} {33,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C12H19-19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *2 C u0 p0 c0 {2,S} {6,D} {9,S} +8 *1 C u1 p0 c0 {3,S} {10,S} {25,S} +9 C u0 p0 c0 {7,S} {11,D} {27,S} +10 C u0 p0 c0 {8,S} {12,D} {26,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +9 C u0 p0 c0 {2,S} {11,D} {26,S} +10 C u0 p0 c0 {8,S} {12,D} {27,S} +11 C u0 p0 c0 {9,D} {30,S} {31,S} +12 C u0 p0 c0 {10,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} + +C13H21-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +4 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {8,S} {26,S} {27,S} {28,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {10,S} +8 *3 C u0 p0 c0 {4,S} {6,S} {9,D} +9 *2 C u0 p0 c0 {3,S} {8,D} {11,S} +10 C u0 p0 c0 {7,S} {12,D} {29,S} +11 C u0 p0 c0 {9,S} {13,D} {30,S} +12 C u0 p0 c0 {10,D} {31,S} {32,S} +13 C u0 p0 c0 {11,D} {33,S} {34,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} + +C13H21-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {11,S} +10 C u0 p0 c0 {1,S} {12,D} {29,S} +11 C u0 p0 c0 {9,S} {13,D} {30,S} +12 C u0 p0 c0 {10,D} {31,S} {32,S} +13 C u0 p0 c0 {11,D} {33,S} {34,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} + +C12H17-29 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *2 C u0 p0 c0 {2,S} {6,D} {8,S} +8 C u0 p0 c0 {7,S} {10,D} {26,S} +9 *1 C u1 p0 c0 {3,S} {11,S} {25,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H19-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {8,D} +8 *2 C u0 p0 c0 {2,S} {7,D} {10,S} +9 *1 C u1 p0 c0 {3,S} {6,S} {12,S} +10 C u0 p0 c0 {8,S} {11,D} {29,S} +11 C u0 p0 c0 {10,D} {30,S} {31,S} +12 C u0 p0 c0 {9,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C13H19-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +7 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +8 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +9 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {29,S} +11 C u0 p0 c0 {10,D} {30,S} {31,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C10H15-65 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {6,S} +5 *3 C u0 p0 c0 {4,D} {7,S} {17,S} +6 C u0 p0 c0 {4,S} {9,D} {19,S} +7 C u0 p0 c0 {5,S} {10,D} {18,S} +8 *1 C u1 p0 c0 {3,S} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-66 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C11H17-47 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {8,S} +6 *1 C u1 p0 c0 {3,S} {4,S} {21,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {22,S} +8 C u0 p0 c0 {5,S} {10,D} {24,S} +9 C u0 p0 c0 {7,S} {11,D} {23,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +8 C u0 p0 c0 {2,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C12H19-21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {9,S} +8 *3 C u0 p0 c0 {7,D} {10,S} {25,S} +9 C u0 p0 c0 {7,S} {11,D} {26,S} +10 C u0 p0 c0 {8,S} {12,D} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +9 C u0 p0 c0 {2,S} {11,D} {26,S} +10 C u0 p0 c0 {8,S} {12,D} {27,S} +11 C u0 p0 c0 {9,D} {30,S} {31,S} +12 C u0 p0 c0 {10,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} + +C12H17-31 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {7,S} +5 *1 C u1 p0 c0 {3,S} {8,S} {19,S} +6 *3 C u0 p0 c0 {4,D} {9,S} {20,S} +7 C u0 p0 c0 {4,S} {10,D} {22,S} +8 C u0 p0 c0 {5,S} {11,D} {23,S} +9 C u0 p0 c0 {6,S} {12,D} {21,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {9,D} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C12H17-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +7 C u0 p0 c0 {1,S} {10,D} {22,S} +8 C u0 p0 c0 {2,S} {11,D} {21,S} +9 C u0 p0 c0 {6,S} {12,D} {23,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {24,S} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} + +C13H19-9 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {8,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {9,S} +7 *3 C u0 p0 c0 {6,D} {10,S} {23,S} +8 C u0 p0 c0 {5,S} {13,D} {26,S} +9 C u0 p0 c0 {6,S} {11,D} {25,S} +10 C u0 p0 c0 {7,S} {12,D} {24,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 C u0 p0 c0 {10,D} {29,S} {30,S} +13 C u0 p0 c0 {8,D} {31,S} {32,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C13H19-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +8 C u0 p0 c0 {1,S} {12,D} {25,S} +9 C u0 p0 c0 {2,S} {11,D} {24,S} +10 C u0 p0 c0 {7,S} {13,D} {26,S} +11 C u0 p0 c0 {9,D} {29,S} {30,S} +12 C u0 p0 c0 {8,D} {31,S} {32,S} +13 C u0 p0 c0 {10,D} {27,S} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} + +C12H15-21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {6,S} +5 *3 C u0 p0 c0 {4,D} {8,S} {20,S} +6 C u0 p0 c0 {4,S} {9,D} {22,S} +7 *1 C u1 p0 c0 {3,S} {11,S} {19,S} +8 C u0 p0 c0 {5,S} {10,D} {21,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {23,S} {24,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} + +C13H17-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {8,S} +6 *1 C u1 p0 c0 {3,S} {4,S} {12,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {23,S} +8 C u0 p0 c0 {5,S} {11,D} {25,S} +9 C u0 p0 c0 {7,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {6,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C13H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +8 C u0 p0 c0 {2,S} {10,D} {24,S} +9 C u0 p0 c0 {7,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C11H17-49 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {8,S} +6 *3 C u0 p0 c0 {4,S} {5,D} {7,S} +7 C u0 p0 c0 {6,S} {10,D} {21,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 *1 C u1 p0 c0 {3,S} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19-23 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {10,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {9,S} +8 *1 C u1 p0 c0 {3,S} {5,S} {25,S} +9 C u0 p0 c0 {7,S} {12,D} {26,S} +10 C u0 p0 c0 {6,S} {11,D} {27,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +7 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {8,S} {12,D} {27,S} +11 C u0 p0 c0 {9,D} {30,S} {31,S} +12 C u0 p0 c0 {10,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} + +C13H21-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +8 *2 C u0 p0 c0 {3,S} {9,D} {10,S} +9 *3 C u0 p0 c0 {6,S} {8,D} {11,S} +10 C u0 p0 c0 {8,S} {13,D} {29,S} +11 C u0 p0 c0 {9,S} {12,D} {30,S} +12 C u0 p0 c0 {11,D} {31,S} {32,S} +13 C u0 p0 c0 {10,D} {33,S} {34,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} + +C13H21-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +8 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {11,S} +10 C u0 p0 c0 {2,S} {12,D} {29,S} +11 C u0 p0 c0 {9,S} {13,D} {30,S} +12 C u0 p0 c0 {10,D} {31,S} {32,S} +13 C u0 p0 c0 {11,D} {33,S} {34,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} + +C13H19-11 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {9,S} +6 *3 C u0 p0 c0 {4,S} {5,D} {8,S} +7 *1 C u1 p0 c0 {3,S} {10,S} {23,S} +8 C u0 p0 c0 {6,S} {11,D} {25,S} +9 C u0 p0 c0 {5,S} {12,D} {26,S} +10 C u0 p0 c0 {7,S} {13,D} {24,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 C u0 p0 c0 {9,D} {29,S} {30,S} +13 C u0 p0 c0 {10,D} {31,S} {32,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C13H19-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {14,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +8 C u0 p0 c0 {1,S} {11,D} {25,S} +9 C u0 p0 c0 {2,S} {12,D} {24,S} +10 C u0 p0 c0 {7,S} {13,D} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 C u0 p0 c0 {9,D} {31,S} {32,S} +13 C u0 p0 c0 {10,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} + +C14H21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {11,S} +8 *3 C u0 p0 c0 {5,S} {7,D} {10,S} +9 C u0 p0 c0 {6,S} {12,D} {29,S} +10 C u0 p0 c0 {8,S} {13,D} {27,S} +11 C u0 p0 c0 {7,S} {14,D} {28,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 C u0 p0 c0 {10,D} {32,S} {33,S} +14 C u0 p0 c0 {11,D} {34,S} {35,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {14,S} + +C14H21-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {11,S} +9 C u0 p0 c0 {1,S} {12,D} {28,S} +10 C u0 p0 c0 {2,S} {13,D} {27,S} +11 C u0 p0 c0 {8,S} {14,D} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 C u0 p0 c0 {10,D} {32,S} {33,S} +14 C u0 p0 c0 {11,D} {34,S} {35,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {14,S} + +C13H17-9 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {7,S} +6 *3 C u0 p0 c0 {4,S} {5,D} {8,S} +7 C u0 p0 c0 {5,S} {10,D} {24,S} +8 C u0 p0 c0 {6,S} {11,D} {25,S} +9 *1 C u1 p0 c0 {3,S} {12,S} {23,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {9,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C13H17-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {12,S} {14,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {7,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {28,S} {29,S} +11 C u0 p0 c0 {9,D} {26,S} {27,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {13,S} + +C14H19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {19,S} {20,S} +4 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {10,S} +7 *3 C u0 p0 c0 {5,S} {6,D} {9,S} +8 *1 C u1 p0 c0 {3,S} {4,S} {13,S} +9 C u0 p0 c0 {7,S} {12,D} {27,S} +10 C u0 p0 c0 {6,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 C u0 p0 c0 {9,D} {31,S} {32,S} +13 C u0 p0 c0 {8,S} {14,T} +14 C u0 p0 c0 {13,T} {33,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {14,S} + +C14H19-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {8,S} {12,D} {28,S} +11 C u0 p0 c0 {9,D} {31,S} {32,S} +12 C u0 p0 c0 {10,D} {29,S} {30,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {33,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {14,S} + +C10H13-49 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {4,S} {8,D} {17,S} +6 *3 C u0 p0 c0 {4,D} {9,S} {20,S} +7 *1 C u1 p0 c0 {3,S} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-50 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {6,S} {9,S} {17,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-51 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {2,S} {7,S} {8,D} +6 *1 C u1 p0 c0 {3,S} {4,S} {21,S} +7 C u0 p0 c0 {5,S} {9,D} {22,S} +8 *3 C u0 p0 c0 {5,D} {10,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-52 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-33 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 *2 C u0 p0 c0 {3,S} {8,S} {9,D} +8 C u0 p0 c0 {7,S} {10,D} {25,S} +9 *3 C u0 p0 c0 {7,D} {11,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {11,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H15-23 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {8,D} +5 *1 C u1 p0 c0 {3,S} {7,S} {19,S} +6 C u0 p0 c0 {4,S} {10,D} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 *3 C u0 p0 c0 {4,D} {11,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C13H17-11 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {7,S} +6 *2 C u0 p0 c0 {3,S} {8,S} {9,D} +7 C u0 p0 c0 {5,S} {11,D} {23,S} +8 C u0 p0 c0 {6,S} {10,D} {24,S} +9 *3 C u0 p0 c0 {6,D} {12,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 C u0 p0 c0 {7,D} {28,S} {29,S} +12 C u0 p0 c0 {9,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C13H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {12,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {7,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {28,S} {29,S} +11 C u0 p0 c0 {9,D} {26,S} {27,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {13,S} + +C12H13-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {7,D} +5 C u0 p0 c0 {4,S} {8,D} {20,S} +6 *1 C u1 p0 c0 {3,S} {9,S} {19,S} +7 *3 C u0 p0 c0 {4,D} {10,S} {21,S} +8 C u0 p0 c0 {5,D} {22,S} {23,S} +9 C u0 p0 c0 {6,S} {11,T} +10 C u0 p0 c0 {7,S} {12,T} +11 C u0 p0 c0 {9,T} {24,S} +12 C u0 p0 c0 {10,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C12H13-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 C u0 p0 c0 {1,S} {11,T} +10 C u0 p0 c0 {2,S} {12,T} +11 C u0 p0 c0 {9,T} {24,S} +12 C u0 p0 c0 {10,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C13H15-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 *2 C u0 p0 c0 {3,S} {7,S} {8,D} +6 *1 C u1 p0 c0 {2,S} {4,S} {10,S} +7 C u0 p0 c0 {5,S} {9,D} {23,S} +8 *3 C u0 p0 c0 {5,D} {11,S} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {6,S} {12,T} +11 C u0 p0 c0 {8,S} {13,T} +12 C u0 p0 c0 {10,T} {27,S} +13 C u0 p0 c0 {11,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} + +C13H15-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {11,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 C u0 p0 c0 {1,S} {12,T} +11 C u0 p0 c0 {2,S} {13,T} +12 C u0 p0 c0 {10,T} {27,S} +13 C u0 p0 c0 {11,T} {28,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} + +C11H15-53 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {7,S} +6 *3 C u0 p0 c0 {4,S} {5,D} {10,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 *1 C u1 p0 c0 {3,S} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-35 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {9,S} +7 *3 C u0 p0 c0 {5,S} {6,D} {11,S} +8 *1 C u1 p0 c0 {3,S} {4,S} {25,S} +9 C u0 p0 c0 {6,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H19-13 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +8 *2 C u0 p0 c0 {3,S} {9,D} {10,S} +9 *3 C u0 p0 c0 {6,S} {8,D} {12,S} +10 C u0 p0 c0 {8,S} {11,D} {29,S} +11 C u0 p0 c0 {10,D} {30,S} {31,S} +12 C u0 p0 c0 {9,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C13H19-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {9,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +9 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {29,S} +11 C u0 p0 c0 {10,D} {30,S} {31,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C13H17-13 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {8,S} +6 *3 C u0 p0 c0 {4,S} {5,D} {12,S} +7 *1 C u1 p0 c0 {3,S} {9,S} {23,S} +8 C u0 p0 c0 {5,S} {11,D} {24,S} +9 C u0 p0 c0 {7,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {6,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C13H17-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {14,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +8 C u0 p0 c0 {2,S} {10,D} {24,S} +9 C u0 p0 c0 {7,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C14H19-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {10,S} +8 *3 C u0 p0 c0 {5,S} {7,D} {13,S} +9 C u0 p0 c0 {6,S} {12,D} {28,S} +10 C u0 p0 c0 {7,S} {11,D} {27,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 C u0 p0 c0 {9,D} {31,S} {32,S} +13 C u0 p0 c0 {8,S} {14,T} +14 C u0 p0 c0 {13,T} {33,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {14,S} + +C14H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {8,S} {12,D} {28,S} +11 C u0 p0 c0 {9,D} {31,S} {32,S} +12 C u0 p0 c0 {10,D} {29,S} {30,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {33,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {14,S} + +C13H15-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {7,S} +6 *3 C u0 p0 c0 {4,S} {5,D} {10,S} +7 C u0 p0 c0 {5,S} {9,D} {24,S} +8 *1 C u1 p0 c0 {3,S} {11,S} {23,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {6,S} {12,T} +11 C u0 p0 c0 {8,S} {13,T} +12 C u0 p0 c0 {10,T} {27,S} +13 C u0 p0 c0 {11,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} + +C13H15-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {14,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 C u0 p0 c0 {1,S} {12,T} +11 C u0 p0 c0 {2,S} {13,T} +12 C u0 p0 c0 {10,T} {27,S} +13 C u0 p0 c0 {11,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} + +C14H17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +4 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +6 *2 C u0 p0 c0 {3,S} {8,D} {9,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {11,S} +8 *3 C u0 p0 c0 {5,S} {6,D} {12,S} +9 C u0 p0 c0 {6,S} {10,D} {27,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 C u0 p0 c0 {7,S} {14,T} +12 C u0 p0 c0 {8,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 C u0 p0 c0 {11,T} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} + +C14H17-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {27,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 C u0 p0 c0 {1,S} {14,T} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 C u0 p0 c0 {11,T} {31,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} + +C6H9-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {6,D} {9,S} +4 *1 C u1 p0 c0 {1,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C7H11-29 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {6,D} +4 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-45 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *2 C u0 p0 c0 {1,S} {6,S} {7,D} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 *3 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H11-39 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {5,S} {11,S} +4 C u0 p0 c0 {2,S} {8,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {12,S} +6 *3 C u0 p0 c0 {2,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {4,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C8H11-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,S} {8,D} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C9H13-61 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *2 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {3,S} {8,D} {16,S} +6 C u0 p0 c0 {4,S} {9,D} {15,S} +7 *3 C u0 p0 c0 {4,D} {17,S} {18,S} +8 C u0 p0 c0 {5,D} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-62 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C8H9-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {6,D} {12,S} +4 *1 C u1 p0 c0 {1,S} {7,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C8H9-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C9H11-35 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {6,D} +4 *1 C u1 p0 c0 {1,S} {2,S} {8,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 *3 C u0 p0 c0 {3,D} {16,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {4,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C7H11-31 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 *1 C u1 p0 c0 {1,S} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-47 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {7,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {17,S} +6 *3 C u0 p0 c0 {3,S} {4,D} {18,S} +7 C u0 p0 c0 {4,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-55 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {8,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {21,S} +8 C u0 p0 c0 {6,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-56 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H13-63 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {15,S} +5 *1 C u1 p0 c0 {1,S} {7,S} {16,S} +6 C u0 p0 c0 {3,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-64 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H15-67 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {8,S} +6 *3 C u0 p0 c0 {3,S} {5,D} {19,S} +7 C u0 p0 c0 {4,S} {9,D} {20,S} +8 C u0 p0 c0 {5,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-68 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C9H11-37 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {15,S} +5 C u0 p0 c0 {3,S} {7,D} {17,S} +6 *1 C u1 p0 c0 {1,S} {8,S} {16,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-38 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-51 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {7,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {9,S} +6 *3 C u0 p0 c0 {3,S} {4,D} {19,S} +7 C u0 p0 c0 {4,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-52 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C8H13-49 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 *1 C u1 p0 c0 {1,S} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-57 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +7 *1 C u1 p0 c0 {1,S} {4,S} {21,S} +8 C u0 p0 c0 {6,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-45 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +3 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +6 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {8,D} +8 *2 C u0 p0 c0 {1,S} {7,D} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +8 *2 C u1 p0 c0 {2,S} {3,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H15-69 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +6 *1 C u1 p0 c0 {1,S} {8,S} {19,S} +7 C u0 p0 c0 {5,S} {10,D} {21,S} +8 C u0 p0 c0 {6,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-70 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +7 C u0 p0 c0 {2,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-51 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {4,S} {8,S} +7 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +8 C u0 p0 c0 {6,S} {11,D} {23,S} +9 C u0 p0 c0 {7,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +8 C u0 p0 c0 {2,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {25,S} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C10H13-53 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {8,D} {20,S} +7 *1 C u1 p0 c0 {1,S} {9,S} {19,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-55 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +7 *1 C u1 p0 c0 {1,S} {4,S} {10,S} +8 C u0 p0 c0 {6,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-56 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C8H11-41 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *3 C u0 p0 c0 {2,D} {5,S} {11,S} +4 C u0 p0 c0 {2,S} {8,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {4,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C8H11-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,S} {8,D} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C9H13-65 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {5,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-66 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-71 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {7,S} +6 *3 C u0 p0 c0 {5,D} {8,S} {19,S} +7 C u0 p0 c0 {5,S} {10,D} {20,S} +8 C u0 p0 c0 {6,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-72 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {8,S} +7 C u0 p0 c0 {2,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H13-55 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +4 *3 C u0 p0 c0 {2,D} {7,S} {14,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {4,S} {9,D} {15,S} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 C u0 p0 c0 {7,D} {20,S} {21,S} +10 C u0 p0 c0 {5,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +C10H13-56 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +5 C u0 p0 c0 {1,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 C u0 p0 c0 {4,S} {10,D} {17,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 C u0 p0 c0 {6,D} {20,S} {21,S} +10 C u0 p0 c0 {7,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +C11H15-57 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {6,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {7,S} +5 *3 C u0 p0 c0 {4,D} {8,S} {17,S} +6 C u0 p0 c0 {3,S} {11,D} {19,S} +7 C u0 p0 c0 {4,S} {9,D} {20,S} +8 C u0 p0 c0 {5,S} {10,D} {18,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 C u0 p0 c0 {8,D} {23,S} {24,S} +11 C u0 p0 c0 {6,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C11H15-58 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {8,S} +6 C u0 p0 c0 {1,S} {10,D} {19,S} +7 C u0 p0 c0 {2,S} {9,D} {18,S} +8 C u0 p0 c0 {5,S} {11,D} {20,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {21,S} {22,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C10H11-61 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *3 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {8,D} {16,S} +5 *1 C u1 p0 c0 {1,S} {9,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 C u0 p0 c0 {4,D} {19,S} {20,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C10H11-62 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {4,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C11H13-27 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {17,S} +6 C u0 p0 c0 {3,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {4,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +6 C u0 p0 c0 {2,S} {8,D} {18,S} +7 C u0 p0 c0 {5,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {20,S} {21,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} + +C9H13-67 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {5,S} +5 C u0 p0 c0 {4,S} {8,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {16,S} +7 *1 C u1 p0 c0 {1,S} {17,S} {18,S} +8 C u0 p0 c0 {5,D} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-68 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-73 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +5 *3 C u0 p0 c0 {2,S} {4,D} {7,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {4,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-74 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-53 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {9,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {8,S} +8 C u0 p0 c0 {7,S} {10,D} {23,S} +9 C u0 p0 c0 {6,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-54 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {9,S} +8 C u0 p0 c0 {2,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H15-59 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {6,S} +5 *1 C u1 p0 c0 {1,S} {8,S} {17,S} +6 C u0 p0 c0 {4,S} {9,D} {18,S} +7 C u0 p0 c0 {3,S} {10,D} {20,S} +8 C u0 p0 c0 {5,S} {11,D} {19,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {8,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C11H15-60 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 C u0 p0 c0 {5,S} {11,D} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {23,S} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C12H17-37 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {9,S} +6 *3 C u0 p0 c0 {3,S} {5,D} {8,S} +7 C u0 p0 c0 {4,S} {10,D} {21,S} +8 C u0 p0 c0 {6,S} {12,D} {22,S} +9 C u0 p0 c0 {5,S} {11,D} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 C u0 p0 c0 {9,D} {26,S} {27,S} +12 C u0 p0 c0 {8,D} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C12H17-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {9,S} +7 C u0 p0 c0 {1,S} {10,D} {21,S} +8 C u0 p0 c0 {2,S} {11,D} {22,S} +9 C u0 p0 c0 {6,S} {12,D} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {26,S} {27,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} + +C11H13-29 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {6,S} +5 C u0 p0 c0 {3,S} {8,D} {18,S} +6 C u0 p0 c0 {4,S} {9,D} {19,S} +7 *1 C u1 p0 c0 {1,S} {10,S} {17,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {5,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {20,S} {21,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} + +C12H15-25 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {7,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {8,S} +6 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +7 C u0 p0 c0 {4,S} {10,D} {21,S} +8 C u0 p0 c0 {5,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {6,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C8H9-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {6,D} {11,S} +4 *3 C u0 p0 c0 {2,D} {7,S} {14,S} +5 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C8H9-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C9H11-39 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {6,D} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 *3 C u0 p0 c0 {3,D} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-57 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *2 C u0 p0 c0 {1,S} {6,S} {7,D} +6 C u0 p0 c0 {5,S} {8,D} {19,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-58 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H11-63 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {5,S} {13,S} +4 C u0 p0 c0 {2,S} {8,D} {15,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 *3 C u0 p0 c0 {2,D} {9,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 C u0 p0 c0 {4,D} {19,S} {20,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C10H11-64 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {4,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C11H13-31 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *2 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {3,S} {9,D} {18,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 *3 C u0 p0 c0 {4,D} {10,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {5,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {20,S} {21,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} + +C10H9-42 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {6,D} {14,S} +4 *1 C u1 p0 c0 {1,S} {7,S} {13,S} +5 *3 C u0 p0 c0 {2,D} {8,S} {15,S} +6 C u0 p0 c0 {3,D} {16,S} {17,S} +7 C u0 p0 c0 {4,S} {9,T} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {7,T} {18,S} +10 C u0 p0 c0 {8,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-43 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,T} {18,S} +10 C u0 p0 c0 {8,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C11H11-7 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {6,D} +4 *1 C u1 p0 c0 {1,S} {2,S} {8,S} +5 C u0 p0 c0 {3,S} {7,D} {17,S} +6 *3 C u0 p0 c0 {3,D} {9,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {4,S} {10,T} +9 C u0 p0 c0 {6,S} {11,T} +10 C u0 p0 c0 {8,T} {21,S} +11 C u0 p0 c0 {9,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C11H11-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,T} {21,S} +11 C u0 p0 c0 {9,T} {22,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C9H11-41 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {8,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {4,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-59 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {7,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {9,S} +6 *1 C u1 p0 c0 {1,S} {2,S} {19,S} +7 C u0 p0 c0 {4,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-60 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-61 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {8,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {10,S} +8 C u0 p0 c0 {6,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-62 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H13-33 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {10,S} +5 *1 C u1 p0 c0 {1,S} {7,S} {17,S} +6 C u0 p0 c0 {3,S} {9,D} {19,S} +7 C u0 p0 c0 {5,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {4,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {2,S} {8,D} {18,S} +7 C u0 p0 c0 {5,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-27 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {8,S} +6 *3 C u0 p0 c0 {3,S} {5,D} {11,S} +7 C u0 p0 c0 {4,S} {10,D} {22,S} +8 C u0 p0 c0 {5,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {6,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {23,S} {24,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} + +C11H11-9 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {8,S} +5 C u0 p0 c0 {3,S} {7,D} {18,S} +6 *1 C u1 p0 c0 {1,S} {9,S} {17,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {4,S} {11,T} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 C u0 p0 c0 {8,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C11H11-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {11,T} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 C u0 p0 c0 {8,T} {22,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C12H13-9 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {7,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {9,S} +6 *3 C u0 p0 c0 {3,S} {4,D} {10,S} +7 C u0 p0 c0 {4,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 C u0 p0 c0 {5,S} {12,T} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 C u0 p0 c0 {9,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C12H13-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 C u0 p0 c0 {1,S} {12,T} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 C u0 p0 c0 {9,T} {25,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C7H11-33 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {7,D} {12,S} +5 *1 C u1 p0 c0 {2,S} {13,S} {14,S} +6 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-34 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-51 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {6,S} {7,D} +5 *1 C u1 p0 c0 {2,S} {3,S} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 *3 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-52 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {3,S} {4,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-59 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *2 C u0 p0 c0 {2,S} {7,S} {8,D} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 *3 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-60 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {3,S} {4,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H13-69 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *1 C u1 p0 c0 {2,S} {6,S} {14,S} +5 C u0 p0 c0 {3,S} {8,D} {16,S} +6 C u0 p0 c0 {4,S} {9,D} {15,S} +7 *3 C u0 p0 c0 {3,D} {17,S} {18,S} +8 C u0 p0 c0 {5,D} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-70 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H15-75 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *2 C u0 p0 c0 {2,S} {7,S} {8,D} +6 C u0 p0 c0 {4,S} {9,D} {19,S} +7 C u0 p0 c0 {5,S} {10,D} {18,S} +8 *3 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-76 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {3,S} {4,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C9H11-43 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {7,D} {15,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {14,S} +6 *3 C u0 p0 c0 {3,D} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-61 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {6,S} {7,D} +5 *1 C u1 p0 c0 {2,S} {3,S} {9,S} +6 C u0 p0 c0 {4,S} {8,D} {18,S} +7 *3 C u0 p0 c0 {4,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-62 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {3,S} {4,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C8H13-53 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 *1 C u1 p0 c0 {2,S} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-61 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {8,S} +6 *1 C u1 p0 c0 {2,S} {3,S} {20,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {21,S} +8 C u0 p0 c0 {5,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-62 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-47 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *2 C u0 p0 c0 {2,S} {8,D} {9,S} +8 *3 C u0 p0 c0 {5,S} {7,D} {24,S} +9 C u0 p0 c0 {7,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H15-77 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {7,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {18,S} +6 *3 C u0 p0 c0 {3,S} {4,D} {19,S} +7 C u0 p0 c0 {4,S} {9,D} {21,S} +8 C u0 p0 c0 {5,S} {10,D} {20,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-78 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C11H17-55 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {9,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {22,S} +8 C u0 p0 c0 {5,S} {10,D} {23,S} +9 C u0 p0 c0 {6,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-56 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {9,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C10H13-63 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {18,S} +6 C u0 p0 c0 {4,S} {8,D} {20,S} +7 *1 C u1 p0 c0 {2,S} {9,S} {19,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-64 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-63 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {8,S} +6 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {22,S} +8 C u0 p0 c0 {5,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-64 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C9H15-63 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {7,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 *1 C u1 p0 c0 {2,S} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-64 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-49 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +6 *3 C u0 p0 c0 {3,S} {4,S} {7,D} +7 *2 C u0 p0 c0 {1,S} {6,D} {9,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {24,S} +9 C u0 p0 c0 {7,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-23 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +7 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +8 *3 C u0 p0 c0 {5,S} {6,S} {9,D} +9 *2 C u0 p0 c0 {2,S} {8,D} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {9,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {25,S} {26,S} {27,S} +9 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H17-57 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +7 *1 C u1 p0 c0 {2,S} {9,S} {22,S} +8 C u0 p0 c0 {6,S} {11,D} {23,S} +9 C u0 p0 c0 {7,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +8 C u0 p0 c0 {2,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19-25 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {9,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {8,D} +8 *2 C u0 p0 c0 {2,S} {7,D} {10,S} +9 C u0 p0 c0 {6,S} {11,D} {27,S} +10 C u0 p0 c0 {8,S} {12,D} {26,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {8,S} {12,D} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C11H15-65 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {7,S} +7 C u0 p0 c0 {6,S} {9,D} {23,S} +8 *1 C u1 p0 c0 {2,S} {10,S} {22,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-66 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-39 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +6 *3 C u0 p0 c0 {3,S} {4,S} {7,D} +7 *2 C u0 p0 c0 {2,S} {6,D} {9,S} +8 *1 C u1 p0 c0 {1,S} {5,S} {11,S} +9 C u0 p0 c0 {7,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-40 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C9H13-71 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u0 p0 c0 {3,D} {6,S} {14,S} +5 C u0 p0 c0 {3,S} {9,D} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {15,S} +7 *1 C u1 p0 c0 {2,S} {17,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-72 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-79 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {7,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {18,S} +6 *3 C u0 p0 c0 {4,D} {8,S} {19,S} +7 C u0 p0 c0 {4,S} {9,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {20,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-80 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +7 C u0 p0 c0 {2,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C11H17-59 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {8,S} +7 *3 C u0 p0 c0 {6,D} {9,S} {22,S} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-60 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {9,S} +8 C u0 p0 c0 {2,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C11H15-67 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +4 *1 C u1 p0 c0 {2,S} {7,S} {16,S} +5 *3 C u0 p0 c0 {3,D} {8,S} {17,S} +6 C u0 p0 c0 {3,S} {10,D} {19,S} +7 C u0 p0 c0 {4,S} {11,D} {18,S} +8 C u0 p0 c0 {5,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 C u0 p0 c0 {6,D} {23,S} {24,S} +11 C u0 p0 c0 {7,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C11H15-68 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {10,D} {18,S} +7 C u0 p0 c0 {2,S} {9,D} {19,S} +8 C u0 p0 c0 {5,S} {11,D} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C12H17-41 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {7,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {8,S} +6 *3 C u0 p0 c0 {5,D} {9,S} {20,S} +7 C u0 p0 c0 {4,S} {11,D} {21,S} +8 C u0 p0 c0 {5,S} {12,D} {23,S} +9 C u0 p0 c0 {6,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 C u0 p0 c0 {7,D} {26,S} {27,S} +12 C u0 p0 c0 {8,D} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C12H17-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {9,S} +7 C u0 p0 c0 {1,S} {11,D} {21,S} +8 C u0 p0 c0 {2,S} {10,D} {22,S} +9 C u0 p0 c0 {6,S} {12,D} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 C u0 p0 c0 {7,D} {26,S} {27,S} +12 C u0 p0 c0 {9,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C11H13-35 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *3 C u0 p0 c0 {3,D} {7,S} {16,S} +5 C u0 p0 c0 {3,S} {9,D} {18,S} +6 *1 C u1 p0 c0 {2,S} {10,S} {17,S} +7 C u0 p0 c0 {4,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {5,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-29 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {7,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {11,S} +6 *3 C u0 p0 c0 {4,D} {8,S} {20,S} +7 C u0 p0 c0 {4,S} {10,D} {22,S} +8 C u0 p0 c0 {6,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +7 C u0 p0 c0 {2,S} {9,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C10H15-81 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {7,S} +6 C u0 p0 c0 {4,S} {9,D} {18,S} +7 C u0 p0 c0 {5,S} {10,D} {19,S} +8 *1 C u1 p0 c0 {2,S} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-82 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {22,S} {23,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C11H17-61 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {8,S} +6 *3 C u0 p0 c0 {3,S} {5,D} {9,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {22,S} +8 C u0 p0 c0 {5,S} {11,D} {23,S} +9 C u0 p0 c0 {6,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-62 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19-27 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *2 C u0 p0 c0 {2,S} {8,D} {9,S} +8 *3 C u0 p0 c0 {5,S} {7,D} {10,S} +9 C u0 p0 c0 {7,S} {12,D} {26,S} +10 C u0 p0 c0 {8,S} {11,D} {27,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +7 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +9 C u0 p0 c0 {2,S} {11,D} {26,S} +10 C u0 p0 c0 {8,S} {12,D} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H17-43 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {7,S} +6 *1 C u1 p0 c0 {2,S} {9,S} {20,S} +7 C u0 p0 c0 {5,S} {11,D} {21,S} +8 C u0 p0 c0 {4,S} {10,D} {23,S} +9 C u0 p0 c0 {6,S} {12,D} {22,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 C u0 p0 c0 {7,D} {26,S} {27,S} +12 C u0 p0 c0 {9,D} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C12H17-44 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +7 C u0 p0 c0 {1,S} {10,D} {21,S} +8 C u0 p0 c0 {2,S} {11,D} {22,S} +9 C u0 p0 c0 {6,S} {12,D} {23,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {24,S} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} + +C13H19-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {9,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {10,S} +8 C u0 p0 c0 {5,S} {12,D} {25,S} +9 C u0 p0 c0 {6,S} {13,D} {24,S} +10 C u0 p0 c0 {7,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 C u0 p0 c0 {8,D} {29,S} {30,S} +13 C u0 p0 c0 {9,D} {31,S} {32,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C13H19-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +8 C u0 p0 c0 {1,S} {12,D} {24,S} +9 C u0 p0 c0 {2,S} {11,D} {25,S} +10 C u0 p0 c0 {7,S} {13,D} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 C u0 p0 c0 {8,D} {29,S} {30,S} +13 C u0 p0 c0 {10,D} {31,S} {32,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C12H15-31 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {7,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {10,D} {21,S} +7 C u0 p0 c0 {4,S} {9,D} {22,S} +8 *1 C u1 p0 c0 {2,S} {11,S} {20,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {23,S} {24,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} + +C13H17-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {8,S} +6 *3 C u0 p0 c0 {3,S} {5,D} {9,S} +7 *1 C u1 p0 c0 {1,S} {4,S} {12,S} +8 C u0 p0 c0 {5,S} {11,D} {24,S} +9 C u0 p0 c0 {6,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {7,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C13H17-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {7,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C9H11-45 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {7,D} {14,S} +5 *3 C u0 p0 c0 {3,D} {8,S} {15,S} +6 *1 C u1 p0 c0 {2,S} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-46 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-65 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {6,S} {7,D} +5 *1 C u1 p0 c0 {2,S} {3,S} {18,S} +6 C u0 p0 c0 {4,S} {8,D} {19,S} +7 *3 C u0 p0 c0 {4,D} {9,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-66 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-69 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *2 C u0 p0 c0 {2,S} {7,S} {8,D} +7 C u0 p0 c0 {6,S} {9,D} {22,S} +8 *3 C u0 p0 c0 {6,D} {10,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-70 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H13-37 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *1 C u1 p0 c0 {2,S} {6,S} {16,S} +5 C u0 p0 c0 {3,S} {9,D} {17,S} +6 C u0 p0 c0 {4,S} {8,D} {18,S} +7 *3 C u0 p0 c0 {3,D} {10,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {5,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-33 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *2 C u0 p0 c0 {2,S} {7,S} {8,D} +6 C u0 p0 c0 {4,S} {9,D} {21,S} +7 C u0 p0 c0 {5,S} {10,D} {20,S} +8 *3 C u0 p0 c0 {5,D} {11,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C11H11-11 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {7,D} {17,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {16,S} +6 *3 C u0 p0 c0 {3,D} {9,S} {18,S} +7 C u0 p0 c0 {4,D} {19,S} {20,S} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {6,S} {11,T} +10 C u0 p0 c0 {8,T} {21,S} +11 C u0 p0 c0 {9,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C11H11-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,T} {21,S} +11 C u0 p0 c0 {9,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C12H13-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {7,D} +5 *1 C u1 p0 c0 {1,S} {3,S} {9,S} +6 C u0 p0 c0 {4,S} {8,D} {20,S} +7 *3 C u0 p0 c0 {4,D} {10,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {5,S} {11,T} +10 C u0 p0 c0 {7,S} {12,T} +11 C u0 p0 c0 {9,T} {24,S} +12 C u0 p0 c0 {10,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C12H13-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 C u0 p0 c0 {1,S} {11,T} +10 C u0 p0 c0 {2,S} {12,T} +11 C u0 p0 c0 {9,T} {24,S} +12 C u0 p0 c0 {10,T} {25,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C10H13-67 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {9,S} +6 C u0 p0 c0 {4,S} {8,D} {18,S} +7 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-68 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-71 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {8,S} +6 *3 C u0 p0 c0 {4,S} {5,D} {10,S} +7 *1 C u1 p0 c0 {2,S} {3,S} {22,S} +8 C u0 p0 c0 {5,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-72 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-45 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *2 C u0 p0 c0 {2,S} {8,D} {9,S} +8 *3 C u0 p0 c0 {5,S} {7,D} {11,S} +9 C u0 p0 c0 {7,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 *2 C u1 p0 c0 {2,S} {4,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H15-35 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {7,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {11,S} +6 *1 C u1 p0 c0 {2,S} {8,S} {20,S} +7 C u0 p0 c0 {4,S} {9,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +7 C u0 p0 c0 {2,S} {9,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {23,S} {24,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} + +C13H17-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {9,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {12,S} +8 C u0 p0 c0 {5,S} {10,D} {24,S} +9 C u0 p0 c0 {6,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {7,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C13H17-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {9,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {7,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C12H13-13 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {9,S} +6 C u0 p0 c0 {4,S} {8,D} {21,S} +7 *1 C u1 p0 c0 {2,S} {10,S} {20,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {5,S} {12,T} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 C u0 p0 c0 {9,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C12H13-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 C u0 p0 c0 {1,S} {12,T} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 C u0 p0 c0 {9,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C13H15-7 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {8,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {10,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {11,S} +8 C u0 p0 c0 {5,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 C u0 p0 c0 {6,S} {13,T} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 C u0 p0 c0 {10,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} + +C13H15-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 C u0 p0 c0 {1,S} {13,T} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 C u0 p0 c0 {10,T} {28,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} + +C8H11-43 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *6 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {8,D} {12,S} +5 *4 C u0 p0 c0 {3,D} {7,S} {13,S} +6 *3 C u0 p0 c0 {2,D} {15,S} {16,S} +7 *1 C u1 p0 c0 {5,S} {14,S} {17,S} +8 C u0 p0 c0 {4,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C8H11-44 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {16,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {4,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {18,S} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C9H13-73 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {7,S} {8,D} +4 *6 C u0 p0 c0 {1,S} {6,D} {16,S} +5 *1 C u1 p0 c0 {2,S} {6,S} {15,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {17,S} +8 *3 C u0 p0 c0 {3,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-74 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {8,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {19,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {5,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-83 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {8,S} {9,D} +6 *6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 *4 C u0 p0 c0 {4,S} {6,D} {20,S} +8 C u0 p0 c0 {5,S} {10,D} {21,S} +9 *3 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-84 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {9,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {6,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H13-69 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {8,D} +3 *6 C u0 p0 c0 {1,S} {4,D} {13,S} +4 *4 C u0 p0 c0 {3,D} {6,S} {16,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 *1 C u1 p0 c0 {4,S} {7,S} {14,S} +7 C u0 p0 c0 {6,S} {9,D} {15,S} +8 *3 C u0 p0 c0 {2,D} {18,S} {19,S} +9 C u0 p0 c0 {7,D} {20,S} {21,S} +10 C u0 p0 c0 {5,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +C10H13-70 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {8,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {18,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {1,S} {9,D} {17,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {20,S} {21,S} +10 C u0 p0 c0 {8,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +C11H15-73 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {8,S} {9,D} +5 *6 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *4 C u0 p0 c0 {3,S} {5,D} {19,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {11,D} {20,S} +9 *3 C u0 p0 c0 {4,D} {21,S} {22,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {8,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C11H15-74 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {9,S} +6 *4 C u0 p0 c0 {1,S} {8,D} {21,S} +7 C u0 p0 c0 {1,S} {10,D} {20,S} +8 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +9 C u0 p0 c0 {5,S} {11,D} {22,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {9,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C10H11-65 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,D} +3 *6 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {2,S} {8,D} {14,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {9,S} {16,S} +7 *3 C u0 p0 c0 {2,D} {17,S} {18,S} +8 C u0 p0 c0 {4,D} {19,S} {20,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C10H11-66 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {9,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {4,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C11H13-39 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {7,S} {8,D} +4 *1 C u1 p0 c0 {2,S} {6,S} {10,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *4 C u0 p0 c0 {4,S} {5,D} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {19,S} +8 *3 C u0 p0 c0 {3,D} {20,S} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {4,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {8,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {5,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C9H13-75 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {15,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {18,S} +7 *4 C u0 p0 c0 {5,D} {8,S} {17,S} +8 *1 C u1 p0 c0 {7,S} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-76 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {19,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {5,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-85 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {20,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *1 C u1 p0 c0 {2,S} {8,S} {19,S} +8 *4 C u0 p0 c0 {6,D} {7,S} {23,S} +9 C u0 p0 c0 {4,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-86 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {6,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-63 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {8,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {10,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {23,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} +9 *4 C u0 p0 c0 {5,S} {8,D} {25,S} +10 C u0 p0 c0 {6,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-64 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {10,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +10 C u0 p0 c0 {7,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H15-75 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {17,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +6 *4 C u0 p0 c0 {5,D} {8,S} {21,S} +7 C u0 p0 c0 {3,S} {10,D} {22,S} +8 *1 C u1 p0 c0 {6,S} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {11,D} {20,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {9,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C11H15-76 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {13,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {21,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {2,S} {10,D} {20,S} +9 C u0 p0 c0 {5,S} {11,D} {22,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C12H17-47 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {9,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {10,S} +6 *3 C u0 p0 c0 {3,S} {4,D} {21,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *4 C u0 p0 c0 {5,S} {7,D} {25,S} +9 C u0 p0 c0 {4,S} {11,D} {23,S} +10 C u0 p0 c0 {5,S} {12,D} {24,S} +11 C u0 p0 c0 {9,D} {26,S} {27,S} +12 C u0 p0 c0 {10,D} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C12H17-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {10,S} +7 *4 C u0 p0 c0 {1,S} {9,D} {24,S} +8 C u0 p0 c0 {1,S} {11,D} {23,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +10 C u0 p0 c0 {6,S} {12,D} {25,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} + +C11H13-41 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {17,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {18,S} +6 C u0 p0 c0 {3,S} {9,D} {20,S} +7 *4 C u0 p0 c0 {5,D} {8,S} {19,S} +8 *1 C u1 p0 c0 {7,S} {10,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {13,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {5,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-37 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {9,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {11,S} +6 *3 C u0 p0 c0 {3,S} {4,D} {21,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *4 C u0 p0 c0 {5,S} {7,D} {23,S} +9 C u0 p0 c0 {4,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {9,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +9 C u0 p0 c0 {6,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C10H15-87 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {10,D} {21,S} +8 *4 C u0 p0 c0 {6,D} {9,S} {20,S} +9 *1 C u1 p0 c0 {8,S} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-88 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {6,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-65 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +7 *6 C u0 p0 c0 {1,S} {9,D} {24,S} +8 *1 C u1 p0 c0 {4,S} {9,S} {23,S} +9 *4 C u0 p0 c0 {7,D} {8,S} {26,S} +10 C u0 p0 c0 {6,S} {11,D} {25,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-66 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {12,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {25,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +10 C u0 p0 c0 {7,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19-29 +multiplicity 2 +1 *5 C u0 p0 c0 {8,S} {9,S} {13,S} {14,S} +2 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {8,D} +7 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +8 *2 C u0 p0 c0 {1,S} {6,D} {11,S} +9 *6 C u0 p0 c0 {1,S} {10,D} {27,S} +10 *4 C u0 p0 c0 {7,S} {9,D} {29,S} +11 C u0 p0 c0 {8,S} {12,D} {28,S} +12 C u0 p0 c0 {11,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 *5 C u0 p0 c0 {8,S} {10,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +9 *4 C u0 p0 c0 {2,S} {10,D} {28,S} +10 *6 C u0 p0 c0 {3,S} {9,D} {27,S} +11 C u0 p0 c0 {8,S} {12,D} {29,S} +12 C u0 p0 c0 {11,D} {30,S} {31,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H17-49 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 C u0 p0 c0 {5,S} {12,D} {23,S} +8 *4 C u0 p0 c0 {6,D} {9,S} {24,S} +9 *1 C u1 p0 c0 {8,S} {10,S} {22,S} +10 C u0 p0 c0 {9,S} {11,D} {25,S} +11 C u0 p0 c0 {10,D} {26,S} {27,S} +12 C u0 p0 c0 {7,D} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C12H17-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {23,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +9 C u0 p0 c0 {2,S} {11,D} {24,S} +10 C u0 p0 c0 {6,S} {12,D} {25,S} +11 C u0 p0 c0 {9,D} {26,S} {27,S} +12 C u0 p0 c0 {10,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C13H19-17 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +7 *1 C u1 p0 c0 {4,S} {9,S} {10,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *4 C u0 p0 c0 {7,S} {8,D} {27,S} +10 C u0 p0 c0 {7,S} {12,D} {26,S} +11 C u0 p0 c0 {6,S} {13,D} {28,S} +12 C u0 p0 c0 {10,D} {29,S} {30,S} +13 C u0 p0 c0 {11,D} {31,S} {32,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C13H19-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {7,S} {10,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +8 *4 C u0 p0 c0 {2,S} {10,D} {27,S} +9 C u0 p0 c0 {2,S} {12,D} {26,S} +10 *6 C u0 p0 c0 {3,S} {8,D} {25,S} +11 C u0 p0 c0 {7,S} {13,D} {28,S} +12 C u0 p0 c0 {9,D} {29,S} {30,S} +13 C u0 p0 c0 {11,D} {31,S} {32,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C12H15-39 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 C u0 p0 c0 {5,S} {10,D} {22,S} +8 *4 C u0 p0 c0 {6,D} {9,S} {23,S} +9 *1 C u1 p0 c0 {8,S} {11,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {9,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-40 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {11,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {23,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +9 C u0 p0 c0 {6,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C13H17-19 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +7 *1 C u1 p0 c0 {4,S} {9,S} {12,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *4 C u0 p0 c0 {7,S} {8,D} {27,S} +10 C u0 p0 c0 {6,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {7,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C13H17-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {12,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {26,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {25,S} +10 C u0 p0 c0 {7,S} {11,D} {27,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C10H13-71 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 *6 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *3 C u0 p0 c0 {2,D} {7,S} {14,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 *4 C u0 p0 c0 {3,D} {8,S} {15,S} +7 C u0 p0 c0 {4,S} {10,D} {17,S} +8 *1 C u1 p0 c0 {6,S} {18,S} {19,S} +9 C u0 p0 c0 {5,D} {20,S} {21,S} +10 C u0 p0 c0 {7,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +C10H13-72 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {17,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {1,S} {9,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} + +C11H15-77 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {6,D} {8,S} +4 *6 C u0 p0 c0 {1,S} {7,D} {18,S} +5 *1 C u1 p0 c0 {2,S} {7,S} {17,S} +6 *3 C u0 p0 c0 {3,D} {9,S} {19,S} +7 *4 C u0 p0 c0 {4,D} {5,S} {20,S} +8 C u0 p0 c0 {3,S} {10,D} {21,S} +9 C u0 p0 c0 {6,S} {11,D} {22,S} +10 C u0 p0 c0 {8,D} {23,S} {24,S} +11 C u0 p0 c0 {9,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C11H15-78 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {13,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {9,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {2,S} {10,D} {21,S} +9 C u0 p0 c0 {5,S} {11,D} {22,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C12H17-51 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {8,D} {9,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {21,S} +7 *4 C u0 p0 c0 {4,S} {6,D} {23,S} +8 *3 C u0 p0 c0 {5,D} {10,S} {22,S} +9 C u0 p0 c0 {5,S} {12,D} {25,S} +10 C u0 p0 c0 {8,S} {11,D} {24,S} +11 C u0 p0 c0 {10,D} {26,S} {27,S} +12 C u0 p0 c0 {9,D} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C12H17-52 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {10,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +9 C u0 p0 c0 {2,S} {11,D} {24,S} +10 C u0 p0 c0 {6,S} {12,D} {25,S} +11 C u0 p0 c0 {9,D} {26,S} {27,S} +12 C u0 p0 c0 {10,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C12H15-41 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 *6 C u0 p0 c0 {1,S} {6,D} {15,S} +4 *3 C u0 p0 c0 {2,D} {8,S} {17,S} +5 C u0 p0 c0 {2,S} {10,D} {19,S} +6 *4 C u0 p0 c0 {3,D} {7,S} {21,S} +7 *1 C u1 p0 c0 {6,S} {9,S} {16,S} +8 C u0 p0 c0 {4,S} {12,D} {18,S} +9 C u0 p0 c0 {7,S} {11,D} {20,S} +10 C u0 p0 c0 {5,D} {22,S} {23,S} +11 C u0 p0 c0 {9,D} {24,S} {25,S} +12 C u0 p0 c0 {8,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C12H15-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {13,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {20,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {1,S} {11,D} {18,S} +8 C u0 p0 c0 {2,S} {10,D} {19,S} +9 C u0 p0 c0 {4,S} {12,D} {21,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 C u0 p0 c0 {7,D} {26,S} {27,S} +12 C u0 p0 c0 {9,D} {22,S} {23,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} + +C13H17-21 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {9,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {8,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {19,S} +6 *4 C u0 p0 c0 {4,S} {5,D} {21,S} +7 *3 C u0 p0 c0 {3,D} {10,S} {20,S} +8 C u0 p0 c0 {4,S} {11,D} {22,S} +9 C u0 p0 c0 {3,S} {12,D} {23,S} +10 C u0 p0 c0 {7,S} {13,D} {24,S} +11 C u0 p0 c0 {8,D} {25,S} {26,S} +12 C u0 p0 c0 {9,D} {27,S} {28,S} +13 C u0 p0 c0 {10,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C13H17-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {14,S} +3 *5 C u0 p0 c0 {5,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {10,S} +6 *4 C u0 p0 c0 {1,S} {8,D} {21,S} +7 C u0 p0 c0 {1,S} {11,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {6,D} {20,S} +9 C u0 p0 c0 {2,S} {12,D} {23,S} +10 C u0 p0 c0 {5,S} {13,D} {24,S} +11 C u0 p0 c0 {7,D} {25,S} {26,S} +12 C u0 p0 c0 {9,D} {29,S} {30,S} +13 C u0 p0 c0 {10,D} {27,S} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} + +C12H13-15 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 *6 C u0 p0 c0 {1,S} {6,D} {15,S} +4 *3 C u0 p0 c0 {2,D} {7,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {19,S} +6 *4 C u0 p0 c0 {3,D} {8,S} {18,S} +7 C u0 p0 c0 {4,S} {10,D} {17,S} +8 *1 C u1 p0 c0 {6,S} {11,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C12H13-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {19,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {1,S} {9,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {20,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 C u0 p0 c0 {8,D} {21,S} {22,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {12,S} + +C13H15-9 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {8,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {12,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {19,S} +6 *4 C u0 p0 c0 {4,S} {5,D} {21,S} +7 *3 C u0 p0 c0 {3,D} {9,S} {20,S} +8 C u0 p0 c0 {3,S} {11,D} {22,S} +9 C u0 p0 c0 {7,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {4,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C13H15-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {14,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {9,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {21,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {20,S} +8 C u0 p0 c0 {2,S} {10,D} {22,S} +9 C u0 p0 c0 {5,S} {11,D} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 C u0 p0 c0 {9,D} {26,S} {27,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C11H15-79 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {6,S} +5 *6 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {4,S} {11,D} {19,S} +7 C u0 p0 c0 {3,S} {10,D} {20,S} +8 *4 C u0 p0 c0 {5,D} {9,S} {18,S} +9 *1 C u1 p0 c0 {8,S} {21,S} {22,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {6,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C11H15-80 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {20,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {19,S} +9 C u0 p0 c0 {5,S} {11,D} {22,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {23,S} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C12H17-53 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +5 *3 C u0 p0 c0 {2,S} {4,D} {9,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {22,S} +7 *1 C u1 p0 c0 {3,S} {8,S} {21,S} +8 *4 C u0 p0 c0 {6,D} {7,S} {25,S} +9 C u0 p0 c0 {5,S} {12,D} {23,S} +10 C u0 p0 c0 {4,S} {11,D} {24,S} +11 C u0 p0 c0 {10,D} {26,S} {27,S} +12 C u0 p0 c0 {9,D} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C12H17-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +7 *4 C u0 p0 c0 {2,S} {9,D} {24,S} +8 C u0 p0 c0 {1,S} {11,D} {23,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +10 C u0 p0 c0 {6,S} {12,D} {25,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} + +C13H19-19 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +2 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +3 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {10,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *4 C u0 p0 c0 {5,S} {8,D} {27,S} +10 C u0 p0 c0 {7,S} {13,D} {26,S} +11 C u0 p0 c0 {6,S} {12,D} {28,S} +12 C u0 p0 c0 {11,D} {29,S} {30,S} +13 C u0 p0 c0 {10,D} {31,S} {32,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C13H19-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {7,S} {10,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {11,S} +8 *4 C u0 p0 c0 {1,S} {10,D} {27,S} +9 C u0 p0 c0 {2,S} {12,D} {26,S} +10 *6 C u0 p0 c0 {3,S} {8,D} {25,S} +11 C u0 p0 c0 {7,S} {13,D} {28,S} +12 C u0 p0 c0 {9,D} {31,S} {32,S} +13 C u0 p0 c0 {11,D} {29,S} {30,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} + +C13H17-23 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {8,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {19,S} +6 *4 C u0 p0 c0 {5,D} {9,S} {21,S} +7 C u0 p0 c0 {3,S} {11,D} {23,S} +8 C u0 p0 c0 {4,S} {13,D} {24,S} +9 *1 C u1 p0 c0 {6,S} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {12,D} {22,S} +11 C u0 p0 c0 {7,D} {25,S} {26,S} +12 C u0 p0 c0 {10,D} {27,S} {28,S} +13 C u0 p0 c0 {8,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C13H17-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {14,S} +3 *5 C u0 p0 c0 {5,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +6 *4 C u0 p0 c0 {2,S} {8,D} {21,S} +7 C u0 p0 c0 {1,S} {12,D} {23,S} +8 *6 C u0 p0 c0 {3,S} {6,D} {20,S} +9 C u0 p0 c0 {2,S} {11,D} {22,S} +10 C u0 p0 c0 {5,S} {13,D} {24,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 C u0 p0 c0 {7,D} {29,S} {30,S} +13 C u0 p0 c0 {10,D} {25,S} {26,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} + +C14H19-5 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +2 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {9,S} +6 *1 C u1 p0 c0 {2,S} {8,S} {11,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *4 C u0 p0 c0 {6,S} {7,D} {25,S} +9 C u0 p0 c0 {5,S} {14,D} {24,S} +10 C u0 p0 c0 {4,S} {13,D} {26,S} +11 C u0 p0 c0 {6,S} {12,D} {27,S} +12 C u0 p0 c0 {11,D} {28,S} {29,S} +13 C u0 p0 c0 {10,D} {30,S} {31,S} +14 C u0 p0 c0 {9,D} {32,S} {33,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C14H19-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {6,S} {10,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +7 *4 C u0 p0 c0 {2,S} {10,D} {25,S} +8 C u0 p0 c0 {1,S} {13,D} {24,S} +9 C u0 p0 c0 {2,S} {12,D} {26,S} +10 *6 C u0 p0 c0 {3,S} {7,D} {23,S} +11 C u0 p0 c0 {6,S} {14,D} {27,S} +12 C u0 p0 c0 {9,D} {28,S} {29,S} +13 C u0 p0 c0 {8,D} {32,S} {33,S} +14 C u0 p0 c0 {11,D} {30,S} {31,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {13,S} + +C13H15-11 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {6,S} +5 *6 C u0 p0 c0 {1,S} {8,D} {19,S} +6 C u0 p0 c0 {4,S} {10,D} {20,S} +7 C u0 p0 c0 {3,S} {11,D} {22,S} +8 *4 C u0 p0 c0 {5,D} {9,S} {21,S} +9 *1 C u1 p0 c0 {8,S} {12,S} {23,S} +10 C u0 p0 c0 {6,D} {24,S} {25,S} +11 C u0 p0 c0 {7,D} {26,S} {27,S} +12 C u0 p0 c0 {9,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C13H15-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {14,S} +3 *5 C u0 p0 c0 {5,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {20,S} +9 C u0 p0 c0 {5,S} {11,D} {23,S} +10 C u0 p0 c0 {6,D} {24,S} {25,S} +11 C u0 p0 c0 {9,D} {26,S} {27,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-3 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +2 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +3 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +5 *3 C u0 p0 c0 {2,S} {4,D} {9,S} +6 *1 C u1 p0 c0 {3,S} {8,S} {13,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *4 C u0 p0 c0 {6,S} {7,D} {25,S} +9 C u0 p0 c0 {5,S} {12,D} {24,S} +10 C u0 p0 c0 {4,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 C u0 p0 c0 {9,D} {29,S} {30,S} +13 C u0 p0 c0 {6,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C14H17-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {9,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +7 *4 C u0 p0 c0 {2,S} {9,D} {25,S} +8 C u0 p0 c0 {1,S} {11,D} {24,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {23,S} +10 C u0 p0 c0 {6,S} {12,D} {26,S} +11 C u0 p0 c0 {8,D} {29,S} {30,S} +12 C u0 p0 c0 {10,D} {27,S} {28,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {14,S} + +C10H11-67 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *6 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {2,S} {8,D} {15,S} +5 *4 C u0 p0 c0 {3,D} {7,S} {14,S} +6 *3 C u0 p0 c0 {2,D} {9,S} {16,S} +7 *1 C u1 p0 c0 {5,S} {17,S} {18,S} +8 C u0 p0 c0 {4,D} {19,S} {20,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C10H11-68 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {9,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {17,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {4,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C11H13-43 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {7,S} {8,D} +4 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +5 *1 C u1 p0 c0 {2,S} {6,S} {17,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {20,S} +7 C u0 p0 c0 {3,S} {9,D} {19,S} +8 *3 C u0 p0 c0 {3,D} {10,S} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {13,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {8,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {5,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-43 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {8,S} {9,D} +6 *6 C u0 p0 c0 {1,S} {7,D} {21,S} +7 *4 C u0 p0 c0 {4,S} {6,D} {23,S} +8 C u0 p0 c0 {5,S} {10,D} {22,S} +9 *3 C u0 p0 c0 {5,D} {11,S} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {9,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +9 C u0 p0 c0 {6,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H13-17 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {8,D} +3 *6 C u0 p0 c0 {1,S} {4,D} {15,S} +4 *4 C u0 p0 c0 {3,D} {6,S} {17,S} +5 C u0 p0 c0 {2,S} {10,D} {19,S} +6 *1 C u1 p0 c0 {4,S} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {9,D} {18,S} +8 *3 C u0 p0 c0 {2,D} {11,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 C u0 p0 c0 {5,D} {23,S} {24,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C12H13-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {11,S} {14,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {8,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {18,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {1,S} {9,D} {19,S} +8 C u0 p0 c0 {4,S} {10,D} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 C u0 p0 c0 {8,D} {23,S} {24,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-13 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 *2 C u0 p0 c0 {1,S} {7,S} {9,D} +4 *1 C u1 p0 c0 {2,S} {6,S} {8,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {19,S} +6 *4 C u0 p0 c0 {4,S} {5,D} {22,S} +7 C u0 p0 c0 {3,S} {10,D} {20,S} +8 C u0 p0 c0 {4,S} {11,D} {21,S} +9 *3 C u0 p0 c0 {3,D} {12,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {9,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C13H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {14,S} +3 *5 C u0 p0 c0 {5,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {9,S} +6 *4 C u0 p0 c0 {1,S} {8,D} {22,S} +7 C u0 p0 c0 {1,S} {10,D} {21,S} +8 *6 C u0 p0 c0 {3,S} {6,D} {20,S} +9 C u0 p0 c0 {5,S} {11,D} {23,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {9,D} {24,S} {25,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {13,S} + +C12H11 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *6 C u0 p0 c0 {1,S} {5,D} {15,S} +4 C u0 p0 c0 {2,S} {8,D} {17,S} +5 *4 C u0 p0 c0 {3,D} {7,S} {16,S} +6 *3 C u0 p0 c0 {2,D} {10,S} {18,S} +7 *1 C u1 p0 c0 {5,S} {9,S} {19,S} +8 C u0 p0 c0 {4,D} {20,S} {21,S} +9 C u0 p0 c0 {7,S} {12,T} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 C u0 p0 c0 {9,T} {23,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} + +C12H11-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {10,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {14,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {18,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {4,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 C u0 p0 c0 {2,S} {12,T} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 C u0 p0 c0 {9,T} {23,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} + +C13H13 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 *2 C u0 p0 c0 {1,S} {7,S} {8,D} +4 *1 C u1 p0 c0 {2,S} {6,S} {10,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {19,S} +6 *4 C u0 p0 c0 {4,S} {5,D} {20,S} +7 C u0 p0 c0 {3,S} {9,D} {21,S} +8 *3 C u0 p0 c0 {3,D} {11,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 C u0 p0 c0 {4,S} {12,T} +11 C u0 p0 c0 {8,S} {13,T} +12 C u0 p0 c0 {10,T} {25,S} +13 C u0 p0 c0 {11,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} + +C13H13-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {8,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {21,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {20,S} +8 C u0 p0 c0 {5,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 C u0 p0 c0 {1,S} {12,T} +11 C u0 p0 c0 {2,S} {13,T} +12 C u0 p0 c0 {10,T} {25,S} +13 C u0 p0 c0 {11,T} {26,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} + +C11H13-45 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {10,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {3,S} {9,D} {19,S} +7 *4 C u0 p0 c0 {5,D} {8,S} {18,S} +8 *1 C u1 p0 c0 {7,S} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {4,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-46 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {5,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-45 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +5 *3 C u0 p0 c0 {2,S} {4,D} {11,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {22,S} +7 *1 C u1 p0 c0 {3,S} {8,S} {21,S} +8 *4 C u0 p0 c0 {6,D} {7,S} {23,S} +9 C u0 p0 c0 {4,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-46 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {23,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +9 C u0 p0 c0 {6,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C13H17-25 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {10,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {12,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *4 C u0 p0 c0 {5,S} {8,D} {27,S} +10 C u0 p0 c0 {6,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {7,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C13H17-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {7,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {3,S} {10,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {26,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {25,S} +10 C u0 p0 c0 {7,S} {11,D} {27,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C13H15-15 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {12,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {19,S} +6 C u0 p0 c0 {3,S} {11,D} {21,S} +7 *4 C u0 p0 c0 {5,D} {8,S} {23,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {20,S} +9 C u0 p0 c0 {8,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 C u0 p0 c0 {6,D} {26,S} {27,S} +12 C u0 p0 c0 {4,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C13H15-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {14,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {22,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {20,S} +8 C u0 p0 c0 {2,S} {10,D} {21,S} +9 C u0 p0 c0 {5,S} {11,D} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 C u0 p0 c0 {9,D} {26,S} {27,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-5 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +2 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +3 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {10,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +6 *3 C u0 p0 c0 {3,S} {4,D} {13,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *4 C u0 p0 c0 {5,S} {7,D} {25,S} +9 C u0 p0 c0 {5,S} {11,D} {24,S} +10 C u0 p0 c0 {4,S} {12,D} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 C u0 p0 c0 {10,D} {29,S} {30,S} +13 C u0 p0 c0 {6,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C14H17-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 *5 C u0 p0 c0 {6,S} {9,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {3,S} {10,S} +7 *4 C u0 p0 c0 {1,S} {9,D} {25,S} +8 C u0 p0 c0 {1,S} {11,D} {24,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {23,S} +10 C u0 p0 c0 {6,S} {12,D} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 C u0 p0 c0 {10,D} {29,S} {30,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C13H13-3 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {10,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {19,S} +6 C u0 p0 c0 {3,S} {9,D} {20,S} +7 *4 C u0 p0 c0 {5,D} {8,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {11,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {4,S} {13,T} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 C u0 p0 c0 {10,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} + +C13H13-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {14,S} +3 *5 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {21,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {20,S} +8 C u0 p0 c0 {5,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 C u0 p0 c0 {1,S} {13,T} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 C u0 p0 c0 {10,T} {26,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} + +C14H15 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +2 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {11,S} +6 *1 C u1 p0 c0 {2,S} {8,S} {12,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *4 C u0 p0 c0 {6,S} {7,D} {25,S} +9 C u0 p0 c0 {4,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 C u0 p0 c0 {5,S} {14,T} +12 C u0 p0 c0 {6,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 C u0 p0 c0 {11,T} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} + +C14H15-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {24,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {23,S} +9 C u0 p0 c0 {6,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 C u0 p0 c0 {1,S} {14,T} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 C u0 p0 c0 {11,T} {29,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} + +C9H13-77 +multiplicity 2 +1 *8 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {6,D} {14,S} +4 *9 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *5 C u0 p0 c0 {4,D} {7,S} {18,S} +6 *4 C u0 p0 c0 {3,D} {8,S} {17,S} +7 *2 C u0 p0 c0 {5,S} {9,D} {16,S} +8 *1 C u1 p0 c0 {6,S} {21,S} {22,S} +9 *3 C u0 p0 c0 {7,D} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C9H13-78 +multiplicity 2 +1 *8 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +4 *3 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {2,S} {6,D} {18,S} +6 *4 C u0 p0 c0 {3,S} {5,D} {21,S} +7 *2 C u1 p0 c0 {4,S} {9,S} {20,S} +8 *9 C u0 p0 c0 {1,S} {9,D} {19,S} +9 *5 C u0 p0 c0 {7,S} {8,D} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index aff63b82a3..d04862eccd 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -200,12 +200,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -229,12 +229,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -258,12 +258,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -287,12 +287,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -316,12 +316,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -345,12 +345,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -374,12 +374,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -403,12 +403,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -432,12 +432,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -461,12 +461,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -490,12 +490,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -519,12 +519,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -548,12 +548,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -577,12 +577,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -606,12 +606,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -635,12 +635,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -664,12 +664,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -693,12 +693,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -722,12 +722,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -751,12 +751,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -780,12 +780,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -809,12 +809,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -838,12 +838,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -867,12 +867,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -896,12 +896,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -925,12 +925,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -954,12 +954,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -983,12 +983,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1012,12 +1012,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1041,12 +1041,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1070,12 +1070,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1099,12 +1099,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1128,12 +1128,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1157,12 +1157,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1181,12 +1181,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(554, 's^-1'), n=1.66, Ea=(4.9, 'kcal/mol', '+|-', 1), T0=(1, 'K')), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1210,12 +1210,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1239,12 +1239,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1268,12 +1268,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + authors = [""'K. Wang'"", ""'S. Villano'"", ""'A. Dean'""], title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "'J. Phys. Chem. A'", - volume = "'119(28)'", - pages = """'7205-7221'""", - year = "'2015'", + journal = ""'J. Phys. Chem. A'"", + volume = ""'119(28)'"", + pages = ""'7205-7221'"", + year = ""'2015'"", ), referenceType = "theory", rank = 5, @@ -1292,12 +1292,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(324000, 's^-1'), n=1.64, Ea=(110.61, 'kJ/mol'), T0=(1, 'K')), reference = Article( - authors = ["'H. Ismail'", "'J. Park'", "'B. M. Wong'", "'W. H. Green'", "'M. C. Lin'"], + authors = [""'H. Ismail'"", ""'J. Park'"", ""'B. M. Wong'"", ""'W. H. Green'"", ""'M. C. Lin'""], title = 'A theoretical and experimental kinetic study of phenyl radical addition to butadiene', - journal = "'Proceedings of the Combustion Institute'", - volume = "'30(1)'", - pages = """'1049-1056'""", - year = "'2005'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'30(1)'"", + pages = ""'1049-1056'"", + year = ""'2005'"", ), referenceType = "theory", rank = 9, @@ -1315,12 +1315,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(4.57e+10, 's^-1'), n=0.43, Ea=(1.924, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -1338,12 +1338,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.588e+10, 's^-1'), n=0.535, Ea=(9.58, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -1361,12 +1361,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(4.53e+12, 's^-1'), n=0.189, Ea=(29.234, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -1384,12 +1384,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(3.017e+13, 's^-1'), n=0.272, Ea=(49.677, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -1407,12 +1407,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.69e+10, 's^-1'), n=0.239, Ea=(33.778, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -1430,12 +1430,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(3.279e+13, 's^-1'), n=0.395, Ea=(53.699, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -1453,12 +1453,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(9.161e+12, 's^-1'), n=0.277, Ea=(28.025, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -1476,12 +1476,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(3.473e+12, 's^-1'), n=0.247, Ea=(55.262, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -1514,12 +1514,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(3.998e+12, 's^-1'), n=0.237, Ea=(16.277, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -1552,12 +1552,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(2.63e+12, 's^-1'), n=-0.455, Ea=(30.695, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -1574,12 +1574,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(6.999e+07, 's^-1'), n=0.942, Ea=(10.168, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -1596,12 +1596,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.258e+10, 's^-1'), n=0.51, Ea=(12.883, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -1618,12 +1618,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.315e+10, 's^-1'), n=0.447, Ea=(22.628, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -1640,12 +1640,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(6.09e+08, 's^-1'), n=0.695, Ea=(6.499, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + authors = [""'A. M. Mebel'"", ""'A. Landera'"", ""'R. I. Kaiser'""], title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = "'Journal of Physical Chemistry A'", - volume = "'121(5)'", - pages = """'901-926'""", - year = "'2017'", + journal = ""'Journal of Physical Chemistry A'"", + volume = ""'121(5)'"", + pages = ""'901-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -1662,12 +1662,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.983e+12, 's^-1'), n=-0.321, Ea=(5.655, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + authors = [""'A. M. Mebel'"", ""'A. Landera'"", ""'R. I. Kaiser'""], title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = "'Journal of Physical Chemistry A'", - volume = "'121(5)'", - pages = """'901-926'""", - year = "'2017'", + journal = ""'Journal of Physical Chemistry A'"", + volume = ""'121(5)'"", + pages = ""'901-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -1684,12 +1684,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(4.323e+10, 's^-1'), n=0.901, Ea=(33.428, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + authors = [""'A. M. Mebel'"", ""'A. Landera'"", ""'R. I. Kaiser'""], title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = "'Journal of Physical Chemistry A'", - volume = "'121(5)'", - pages = """'901-926'""", - year = "'2017'", + journal = ""'Journal of Physical Chemistry A'"", + volume = ""'121(5)'"", + pages = ""'901-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -1706,12 +1706,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.899e+10, 's^-1'), n=0.97, Ea=(33.321, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + authors = [""'A. M. Mebel'"", ""'A. Landera'"", ""'R. I. Kaiser'""], title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = "'Journal of Physical Chemistry A'", - volume = "'121(5)'", - pages = """'901-926'""", - year = "'2017'", + journal = ""'Journal of Physical Chemistry A'"", + volume = ""'121(5)'"", + pages = ""'901-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -1728,12 +1728,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(6.258e+10, 's^-1'), n=0.21, Ea=(7.415, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + authors = [""'A. M. Mebel'"", ""'A. Landera'"", ""'R. I. Kaiser'""], title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = "'Journal of Physical Chemistry A'", - volume = "'121(5)'", - pages = """'901-926'""", - year = "'2017'", + journal = ""'Journal of Physical Chemistry A'"", + volume = ""'121(5)'"", + pages = ""'901-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -1750,12 +1750,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(5.041e+08, 's^-1'), n=0.7, Ea=(20.246, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Z. J. Buras'", "'E. E. Dames'", "'S. S. Merchant'", "'G. Liu'", "'R. M. I. Elsamra'", "'W. H. Green'"], + authors = [""'Z. J. Buras'"", ""'E. E. Dames'"", ""'S. S. Merchant'"", ""'G. Liu'"", ""'R. M. I. Elsamra'"", ""'W. H. Green'""], title = 'Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene', - journal = "'Journal of Physical Chemistry A'", - volume = "'119(28)'", - pages = """'7325-7338'""", - year = "'2015'", + journal = ""'Journal of Physical Chemistry A'"", + volume = ""'119(28)'"", + pages = ""'7325-7338'"", + year = ""'2015'"", ), referenceType = "theory", rank = 4, @@ -1772,12 +1772,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.162e+09, 's^-1'), n=0.771, Ea=(31.613, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + authors = [""'Z. J. Buras'"", ""'T.-C. Chu'"", ""'A. Jamal'"", ""'N. W. Yee'"", ""'J. E. Middaugh'"", ""'W. H. Green'""], title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'20'", - pages = """'13191-13214 '""", - year = "'2018'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'20'"", + pages = ""'13191-13214 '"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -1794,12 +1794,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.066e+08, 's^-1'), n=0.949, Ea=(16.873, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + authors = [""'Z. J. Buras'"", ""'T.-C. Chu'"", ""'A. Jamal'"", ""'N. W. Yee'"", ""'J. E. Middaugh'"", ""'W. H. Green'""], title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'20'", - pages = """'13191-13214 '""", - year = "'2018'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'20'"", + pages = ""'13191-13214 '"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -1816,12 +1816,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(4.255e+12, 's^-1'), n=0.347, Ea=(57.413, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + authors = [""'Z. J. Buras'"", ""'T.-C. Chu'"", ""'A. Jamal'"", ""'N. W. Yee'"", ""'J. E. Middaugh'"", ""'W. H. Green'""], title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'20'", - pages = """'13191-13214 '""", - year = "'2018'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'20'"", + pages = ""'13191-13214 '"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -1838,12 +1838,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.21e+11, 's^-1'), n=0.34, Ea=(21.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -1861,12 +1861,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(8.9e+10, 's^-1'), n=0.33, Ea=(6.8, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -1884,12 +1884,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(9.926e+10, 's^-1'), n=0.198, Ea=(5.455, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', - journal = "'Proceedings of the Combustion Institute'", - volume = "'36(1)'", - pages = """'919-926'""", - year = "'2017'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'36(1)'"", + pages = ""'919-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -1907,12 +1907,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.953e+11, 's^-1'), n=0.387, Ea=(32.996, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', - journal = "'Proceedings of the Combustion Institute'", - volume = "'36(1)'", - pages = """'919-926'""", - year = "'2017'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'36(1)'"", + pages = ""'919-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -1930,12 +1930,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.076e+11, 's^-1'), n=0.228, Ea=(6.982, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', - journal = "'Proceedings of the Combustion Institute'", - volume = "'36(1)'", - pages = """'919-926'""", - year = "'2017'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'36(1)'"", + pages = ""'919-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -1953,12 +1953,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.018e+12, 's^-1'), n=0.05, Ea=(5.961, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -1974,12 +1974,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.307e+12, 's^-1'), n=0.256, Ea=(36.797, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -1995,12 +1995,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(8.89e+11, 's^-1'), n=0.12, Ea=(9.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2018,12 +2018,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(7.73e+11, 's^-1'), n=0.31, Ea=(22.9, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2041,12 +2041,12 @@ degeneracy = 4.0, kinetics = Arrhenius(A=(4.14e+11, 's^-1'), n=0.34, Ea=(11.9, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2064,12 +2064,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(8.79e+11, 's^-1'), n=0.33, Ea=(10.5, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2087,12 +2087,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(3.42e+11, 's^-1'), n=0.22, Ea=(4.8, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2110,12 +2110,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.89e+11, 's^-1'), n=0.29, Ea=(15.4, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2133,12 +2133,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(3.51e+11, 's^-1'), n=0.58, Ea=(29.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2156,12 +2156,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(8.39e+10, 's^-1'), n=0.91, Ea=(36.4, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2179,12 +2179,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(6.25e+09, 's^-1'), n=0.76, Ea=(6.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2202,12 +2202,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(3.43e+11, 's^-1'), n=0.21, Ea=(8.5, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2225,12 +2225,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(8.76e+10, 's^-1'), n=0.78, Ea=(24.5, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2248,12 +2248,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.02e+11, 's^-1'), n=0.85, Ea=(46.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2271,12 +2271,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(5.29e+09, 's^-1'), n=1.04, Ea=(31.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2294,12 +2294,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(5.47e+10, 's^-1'), n=0.79, Ea=(29, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2317,12 +2317,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(6.69e+11, 's^-1'), n=0.22, Ea=(40, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2340,12 +2340,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(7.9e+10, 's^-1'), n=0.29, Ea=(21.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2363,12 +2363,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.19e+11, 's^-1'), n=0.08, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2386,12 +2386,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.27e+10, 's^-1'), n=1.01, Ea=(40.7, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2409,12 +2409,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.48e+11, 's^-1'), n=0.26, Ea=(7.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2432,12 +2432,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.43e+12, 's^-1'), n=0.31, Ea=(18.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2455,12 +2455,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1e+11, 's^-1'), n=0.41, Ea=(32.4, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2478,12 +2478,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(9.16e+10, 's^-1'), n=0.2, Ea=(24.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2501,12 +2501,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(9.38e+09, 's^-1'), n=1.08, Ea=(42.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2524,12 +2524,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(5.51e+11, 's^-1'), n=0.28, Ea=(12.9, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2547,12 +2547,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(7.75e+11, 's^-1'), n=0.44, Ea=(18.7, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2570,12 +2570,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(4.69e+11, 's^-1'), n=0.24, Ea=(4.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2593,12 +2593,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(5.21e+11, 's^-1'), n=0.46, Ea=(16.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2616,12 +2616,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(2.52e+11, 's^-1'), n=0.16, Ea=(10, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2639,12 +2639,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.56e+11, 's^-1'), n=0.55, Ea=(26.5, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2662,12 +2662,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.77e+10, 's^-1'), n=0.87, Ea=(35, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2685,12 +2685,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.17e+10, 's^-1'), n=0.34, Ea=(31.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2708,12 +2708,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.37e+11, 's^-1'), n=0.73, Ea=(25.5, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2731,12 +2731,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.01e+11, 's^-1'), n=0.59, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2754,12 +2754,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.56e+10, 's^-1'), n=1.17, Ea=(48.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2777,12 +2777,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.12e+11, 's^-1'), n=0.26, Ea=(22.8, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2800,12 +2800,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.98e+11, 's^-1'), n=0.06, Ea=(19.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2823,12 +2823,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.29e+12, 's^-1'), n=0.15, Ea=(2.8, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2846,12 +2846,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.58e+12, 's^-1'), n=0.31, Ea=(16, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2869,12 +2869,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.41e+11, 's^-1'), n=0.2, Ea=(46.8, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2892,12 +2892,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.18e+11, 's^-1'), n=0.82, Ea=(22.4, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2915,12 +2915,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.95e+10, 's^-1'), n=1.05, Ea=(39.9, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2938,12 +2938,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(4.81e+10, 's^-1'), n=0.91, Ea=(32, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2961,12 +2961,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(8.11e+10, 's^-1'), n=0.18, Ea=(66.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -2984,12 +2984,12 @@ degeneracy = 7.0, kinetics = Arrhenius(A=(1.56e+13, 's^-1'), n=0, Ea=(43.5, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -3007,12 +3007,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(6.51e+10, 's^-1'), n=0.25, Ea=(4.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -3030,12 +3030,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.4e+12, 's^-1'), n=0.39, Ea=(16, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -3053,12 +3053,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(9.25e+11, 's^-1'), n=0.16, Ea=(9.81, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = "'The Journal of Physical Chemistry A'", - volume = "'114 (6)'", - pages = """'2275-2283'""", - year = "'2010'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'114 (6)'"", + pages = ""'2275-2283'"", + year = ""'2010'"", ), referenceType = "theory", rank = 4, @@ -3074,12 +3074,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(4.51e+12, 's^-1'), n=0.26, Ea=(25.25, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = "'The Journal of Physical Chemistry A'", - volume = "'114 (6)'", - pages = """'2275-2283'""", - year = "'2010'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'114 (6)'"", + pages = ""'2275-2283'"", + year = ""'2010'"", ), referenceType = "theory", rank = 4, @@ -3095,12 +3095,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.85e+11, 's^-1'), n=0.49, Ea=(3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -3118,12 +3118,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(5.605e+12, 's^-1'), n=0.275, Ea=(32.899, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3139,12 +3139,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(3.631e+12, 's^-1'), n=0.216, Ea=(46.951, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3160,12 +3160,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.403e+13, 's^-1'), n=0.233, Ea=(17.146, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3181,12 +3181,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.114e+13, 's^-1'), n=0.256, Ea=(8.237, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3202,12 +3202,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.1e+12, 's^-1'), n=0.14, Ea=(0.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = "'The Journal of Physical Chemistry A'", - volume = "'114 (6)'", - pages = """'2275-2283'""", - year = "'2010'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'114 (6)'"", + pages = ""'2275-2283'"", + year = ""'2010'"", ), referenceType = "theory", rank = 4, @@ -3223,12 +3223,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.24e+12, 's^-1'), n=0.31, Ea=(3.62, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = "'The Journal of Physical Chemistry A'", - volume = "'114 (6)'", - pages = """'2275-2283'""", - year = "'2010'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'114 (6)'"", + pages = ""'2275-2283'"", + year = ""'2010'"", ), referenceType = "theory", rank = 4, @@ -3244,12 +3244,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.98e+12, 's^-1'), n=0.5, Ea=(61, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = "'The Journal of Physical Chemistry A'", - volume = "'114 (6)'", - pages = """'2275-2283'""", - year = "'2010'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'114 (6)'"", + pages = ""'2275-2283'"", + year = ""'2010'"", ), referenceType = "theory", rank = 4, @@ -3265,12 +3265,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.8e+13, 's^-1'), n=0.15, Ea=(19.35, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = "'The Journal of Physical Chemistry A'", - volume = "'114 (6)'", - pages = """'2275-2283'""", - year = "'2010'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'114 (6)'"", + pages = ""'2275-2283'"", + year = ""'2010'"", ), referenceType = "theory", rank = 4, @@ -3280,3 +3280,13682 @@ """, ) +entry( + index = 141, + label = "C5H7-3 <=> C5H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.02676e+11, 's^-1'), + n = 0.55665, + Ea = (157.071, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1600, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: R5_SD_D;doublebond_intra_pri_2H;radadd_intra_cs2H +""", +) + +entry( + index = 142, + label = "C5H7-5 <=> C5H7-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.05e+08, 's^-1'), + n = 1.192, + Ea = (225.936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1600, 'K'), + ), + rank = 11, + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3_D;doublebond_intra_pri_HDe;radadd_intra_cs2H +""", +) + +entry( + index = 143, + label = "C3H3 <=> C3H3-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.05e+08, 's^-1'), + n = 1.192, + Ea = (225.936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1600, 'K'), + ), + rank = 11, + longDesc = +u""" +Converted to training reaction from rate rule: R3_T;triplebond_intra_H;radadd_intra_cs2H +""", +) + +entry( + index = 144, + label = "C5H7-3 <=> C5H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+10, 's^-1'), + n = 0.19, + Ea = (125.52, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Guess""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SM;multiplebond_intra;radadd_intra +""", +) + +entry( + index = 145, + label = "C4H7S <=> C4H7S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.48e+06, 's^-1'), + n = 1.17, + Ea = (1.12968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CBS-QB3, 1d-hr by CAC""", + longDesc = +u""" +Converted to training reaction from rate rule: Cs-R5_SS_CS;thiyl_intra_H;radadd_intra_csHNd +""", +) + +entry( + index = 146, + label = "C6H7-11 <=> C6H7-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+10, 's^-1'), + n = 0.19, + Ea = (146.44, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Guess""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMM;multiplebond_intra;radadd_intra +""", +) + +entry( + index = 147, + label = "C5H7S <=> C5H7S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.97e+11, 's^-1'), + n = 0.1, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""same reaction as above""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SD_D;doublebond_intra_pri_HNd;radadd_intra_S +""", +) + +entry( + index = 148, + label = "C5H7 <=> C5H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.73e+10, 's^-1'), + n = 0.19, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""BMK/cbsb7 + 1D-HR""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_DS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH +""", +) + +entry( + index = 149, + label = "C6H9-9 <=> C6H9-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.03e+10, 's^-1'), + n = 0.19, + Ea = (16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""BMK/cbsb7 + 1D-HR""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_DSS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH +""", +) + +entry( + index = 150, + label = "C5H7 <=> C5H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.73e+10, 's^-1'), + n = 0.19, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Guess, i.e. 821""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_MS;multiplebond_intra;radadd_intra_cdsingle +""", +) + +entry( + index = 151, + label = "C6H9-9 <=> C6H9-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.03e+10, 's^-1'), + n = 0.19, + Ea = (17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Guess, i.e. 822""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_MSR;multiplebond_intra;radadd_intra_cdsingle +""", +) + +entry( + index = 152, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.06e+08, 's^-1'), + n = 0.19, + Ea = (39.6643, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_cs2H +""", +) + +entry( + index = 153, + label = "C_CCCCCJC <=> 3-methylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.22e+09, 's^-1'), + n = 0.19, + Ea = (39.5806, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csHNd +""", +) + +entry( + index = 154, + label = "C_CCCCCJ(C)C <=> 3,3-dimethylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.57e+08, 's^-1'), + n = 0.19, + Ea = (41.045, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csNdNd +""", +) + +entry( + index = 155, + label = "C8H13 <=> C8H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.59e+09, 's^-1'), + n = 0.19, + Ea = (67.8645, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csHCd +""", +) + +entry( + index = 156, + label = "C9H15 <=> C9H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.34e+08, 's^-1'), + n = 0.19, + Ea = (70.877, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csNdCd +""", +) + +entry( + index = 157, + label = "C8H11 <=> C8H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.29e+09, 's^-1'), + n = 0.19, + Ea = (54.8941, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csHCt +""", +) + +entry( + index = 158, + label = "C9H13 <=> C9H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.16e+09, 's^-1'), + n = 0.19, + Ea = (58.8689, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_csNdCt +""", +) + +entry( + index = 159, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.88e+09, 's^-1'), + n = 0.19, + Ea = (30.334, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH +""", +) + +entry( + index = 160, + label = "CC_CCCCCJ <=> 2-methylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.92e+09, 's^-1'), + n = 0.19, + Ea = (41.0032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_cs2H +""", +) + +entry( + index = 161, + label = "C8H15 <=> C8H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.39e+10, 's^-1'), + n = 0.19, + Ea = (40.9195, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csHNd +""", +) + +entry( + index = 162, + label = "C9H17 <=> C9H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.49e+09, 's^-1'), + n = 0.19, + Ea = (42.4258, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd +""", +) + +entry( + index = 163, + label = "C9H15-3 <=> C9H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.62e+10, 's^-1'), + n = 0.19, + Ea = (69.2034, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csHCd +""", +) + +entry( + index = 164, + label = "C10H17 <=> C10H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.59e+09, 's^-1'), + n = 0.19, + Ea = (72.2577, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd +""", +) + +entry( + index = 165, + label = "C9H13-3 <=> C9H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.08e+09, 's^-1'), + n = 0.19, + Ea = (56.2748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csHCt +""", +) + +entry( + index = 166, + label = "C10H15 <=> C10H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.27e+09, 's^-1'), + n = 0.19, + Ea = (60.2496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt +""", +) + +entry( + index = 167, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.05e+10, 's^-1'), + n = 0.19, + Ea = (31.7147, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 168, + label = "CC(C)_CCCCCJ <=> C8H15-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.19e+08, 's^-1'), + n = 0.19, + Ea = (48.4089, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H +""", +) + +entry( + index = 169, + label = "C9H17-3 <=> C9H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.03e+09, 's^-1'), + n = 0.19, + Ea = (48.3252, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd +""", +) + +entry( + index = 170, + label = "C10H19 <=> C10H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.62e+08, 's^-1'), + n = 0.19, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd +""", +) + +entry( + index = 171, + label = "C10H17-3 <=> C10H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.54e+09, 's^-1'), + n = 0.19, + Ea = (76.609, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd +""", +) + +entry( + index = 172, + label = "C11H19 <=> C11H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+09, 's^-1'), + n = 0.19, + Ea = (79.6634, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd +""", +) + +entry( + index = 173, + label = "C10H15-3 <=> C10H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.76e+09, 's^-1'), + n = 0.19, + Ea = (63.6386, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt +""", +) + +entry( + index = 174, + label = "C11H17 <=> C11H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.59e+09, 's^-1'), + n = 0.19, + Ea = (67.6134, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt +""", +) + +entry( + index = 175, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.67e+09, 's^-1'), + n = 0.19, + Ea = (39.0786, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 176, + label = "C8H13-3 <=> C8H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.13e+09, 's^-1'), + n = 0.19, + Ea = (44.183, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_cs2H +""", +) + +entry( + index = 177, + label = "C9H15-5 <=> C9H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.2e+09, 's^-1'), + n = 0.19, + Ea = (44.0994, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csHNd +""", +) + +entry( + index = 178, + label = "C10H17-5 <=> C10H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.06e+09, 's^-1'), + n = 0.19, + Ea = (45.6056, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd +""", +) + +entry( + index = 179, + label = "C10H15-5 <=> C10H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.59e+09, 's^-1'), + n = 0.19, + Ea = (72.3832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd +""", +) + +entry( + index = 180, + label = "C11H17-3 <=> C11H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.71e+09, 's^-1'), + n = 0.19, + Ea = (75.4375, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd +""", +) + +entry( + index = 181, + label = "C10H13 <=> C10H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.77e+09, 's^-1'), + n = 0.19, + Ea = (59.4546, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csHCt +""", +) + +entry( + index = 182, + label = "C11H15 <=> C11H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.29e+09, 's^-1'), + n = 0.19, + Ea = (63.3876, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt +""", +) + +entry( + index = 183, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.8e+10, 's^-1'), + n = 0.19, + Ea = (34.8527, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 184, + label = "C9H15-7 <=> C9H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.07e+08, 's^-1'), + n = 0.19, + Ea = (54.7686, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H +""", +) + +entry( + index = 185, + label = "C10H17-7 <=> C10H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.95e+09, 's^-1'), + n = 0.19, + Ea = (54.6849, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd +""", +) + +entry( + index = 186, + label = "C11H19-3 <=> C11H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.4e+08, 's^-1'), + n = 0.19, + Ea = (56.1911, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd +""", +) + +entry( + index = 187, + label = "C11H17-5 <=> C11H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.44e+09, 's^-1'), + n = 0.19, + Ea = (82.9687, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd +""", +) + +entry( + index = 188, + label = "C12H19 <=> C12H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.74e+08, 's^-1'), + n = 0.19, + Ea = (86.023, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd +""", +) + +entry( + index = 189, + label = "C11H15-3 <=> C11H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.71e+09, 's^-1'), + n = 0.19, + Ea = (70.0402, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt +""", +) + +entry( + index = 190, + label = "C12H17 <=> C12H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.54e+09, 's^-1'), + n = 0.19, + Ea = (74.015, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt +""", +) + +entry( + index = 191, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.48e+09, 's^-1'), + n = 0.19, + Ea = (45.4801, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 192, + label = "C8H11-3 <=> C8H11-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.96e+09, 's^-1'), + n = 0.19, + Ea = (42.4676, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_cs2H +""", +) + +entry( + index = 193, + label = "C9H13-5 <=> C9H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.14e+10, 's^-1'), + n = 0.19, + Ea = (42.4258, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csHNd +""", +) + +entry( + index = 194, + label = "C10H15-7 <=> C10H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.38e+09, 's^-1'), + n = 0.19, + Ea = (43.8902, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd +""", +) + +entry( + index = 195, + label = "C10H13-3 <=> C10H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.5e+10, 's^-1'), + n = 0.19, + Ea = (70.7096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csHCd +""", +) + +entry( + index = 196, + label = "C11H15-5 <=> C11H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.08e+09, 's^-1'), + n = 0.19, + Ea = (73.7221, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd +""", +) + +entry( + index = 197, + label = "C10H11-43 <=> C10H11-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.25e+10, 's^-1'), + n = 0.19, + Ea = (57.7392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csHCt +""", +) + +entry( + index = 198, + label = "C11H13 <=> C11H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.12e+10, 's^-1'), + n = 0.19, + Ea = (61.714, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt +""", +) + +entry( + index = 199, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.71e+10, 's^-1'), + n = 0.19, + Ea = (33.1791, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 200, + label = "C9H13-7 <=> C9H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.58e+08, 's^-1'), + n = 0.19, + Ea = (51.6306, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H +""", +) + +entry( + index = 201, + label = "C10H15-9 <=> C10H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.87e+09, 's^-1'), + n = 0.19, + Ea = (51.5469, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd +""", +) + +entry( + index = 202, + label = "C11H17-7 <=> C11H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.7e+08, 's^-1'), + n = 0.19, + Ea = (53.0531, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd +""", +) + +entry( + index = 203, + label = "C11H15-7 <=> C11H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.19e+09, 's^-1'), + n = 0.19, + Ea = (79.8307, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd +""", +) + +entry( + index = 204, + label = "C12H17-3 <=> C12H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.19e+08, 's^-1'), + n = 0.19, + Ea = (82.885, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd +""", +) + +entry( + index = 205, + label = "C11H13-3 <=> C11H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.09e+09, 's^-1'), + n = 0.19, + Ea = (66.9022, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt +""", +) + +entry( + index = 206, + label = "C12H15 <=> C12H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.8e+08, 's^-1'), + n = 0.19, + Ea = (70.8351, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt +""", +) + +entry( + index = 207, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.12e+09, 's^-1'), + n = 0.19, + Ea = (42.3002, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 208, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.83e+10, 's^-1'), + n = 0.19, + Ea = (135.185, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_2H;radadd_intra_cs2H +""", +) + +entry( + index = 209, + label = "C_CCCJC <=> 3-methylcyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.32e+11, 's^-1'), + n = 0.19, + Ea = (135.101, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_2H;radadd_intra_csHNd +""", +) + +entry( + index = 210, + label = "C_CCCJ(C)C <=> 3,3-dimethylcyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.33e+10, 's^-1'), + n = 0.19, + Ea = (136.608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_2H;radadd_intra_csNdNd +""", +) + +entry( + index = 211, + label = "C6H9-11 <=> C6H9-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.55e+11, 's^-1'), + n = 0.19, + Ea = (163.385, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_2H;radadd_intra_csHCd +""", +) + +entry( + index = 212, + label = "C7H11-7 <=> C7H11-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.38e+10, 's^-1'), + n = 0.19, + Ea = (166.44, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_2H;radadd_intra_csNdCd +""", +) + +entry( + index = 213, + label = "C6H7-13 <=> C6H7-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.71e+10, 's^-1'), + n = 0.19, + Ea = (150.457, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_2H;radadd_intra_csHCt +""", +) + +entry( + index = 214, + label = "C7H9-51 <=> C7H9-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.94e+10, 's^-1'), + n = 0.19, + Ea = (154.39, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_2H;radadd_intra_csNdCt +""", +) + +entry( + index = 215, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.91e+11, 's^-1'), + n = 0.19, + Ea = (125.897, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH +""", +) + +entry( + index = 216, + label = "CC_CCCJ <=> 2-methylcyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.14e+11, 's^-1'), + n = 0.19, + Ea = (136.566, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HNd;radadd_intra_cs2H +""", +) + +entry( + index = 217, + label = "C6H11 <=> C6H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.29e+11, 's^-1'), + n = 0.19, + Ea = (136.482, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csHNd +""", +) + +entry( + index = 218, + label = "C7H13 <=> C7H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.08e+11, 's^-1'), + n = 0.19, + Ea = (137.988, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd +""", +) + +entry( + index = 219, + label = "C7H11-9 <=> C7H11-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.68e+11, 's^-1'), + n = 0.19, + Ea = (164.766, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csHCd +""", +) + +entry( + index = 220, + label = "C8H13-5 <=> C8H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.74e+11, 's^-1'), + n = 0.19, + Ea = (167.82, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd +""", +) + +entry( + index = 221, + label = "C7H9-53 <=> C7H9-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.82e+11, 's^-1'), + n = 0.19, + Ea = (151.837, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csHCt +""", +) + +entry( + index = 222, + label = "C8H11-5 <=> C8H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.34e+11, 's^-1'), + n = 0.19, + Ea = (155.77, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt +""", +) + +entry( + index = 223, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.82e+12, 's^-1'), + n = 0.19, + Ea = (127.277, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 224, + label = "CC(C)_CCCJ <=> C6H11-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.5e+10, 's^-1'), + n = 0.19, + Ea = (143.93, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H +""", +) + +entry( + index = 225, + label = "C7H13-3 <=> C7H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.81e+11, 's^-1'), + n = 0.19, + Ea = (143.846, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd +""", +) + +entry( + index = 226, + label = "C8H15-4 <=> C8H15-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.55e+10, 's^-1'), + n = 0.19, + Ea = (145.352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd +""", +) + +entry( + index = 227, + label = "C8H13-7 <=> C8H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.12e+11, 's^-1'), + n = 0.19, + Ea = (172.13, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd +""", +) + +entry( + index = 228, + label = "C9H15-9 <=> C9H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.99e+10, 's^-1'), + n = 0.19, + Ea = (175.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd +""", +) + +entry( + index = 229, + label = "C8H11-7 <=> C8H11-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.05e+11, 's^-1'), + n = 0.19, + Ea = (159.201, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt +""", +) + +entry( + index = 230, + label = "C9H13-9 <=> C9H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.48e+10, 's^-1'), + n = 0.19, + Ea = (163.176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt +""", +) + +entry( + index = 231, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.98e+11, 's^-1'), + n = 0.19, + Ea = (134.641, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 232, + label = "C6H9-13 <=> C6H9-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.76e+10, 's^-1'), + n = 0.19, + Ea = (139.746, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCd;radadd_intra_cs2H +""", +) + +entry( + index = 233, + label = "C7H11-11 <=> C7H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.9e+11, 's^-1'), + n = 0.19, + Ea = (139.662, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csHNd +""", +) + +entry( + index = 234, + label = "C8H13-9 <=> C8H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.23e+11, 's^-1'), + n = 0.19, + Ea = (141.126, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd +""", +) + +entry( + index = 235, + label = "C8H11-9 <=> C8H11-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.72e+11, 's^-1'), + n = 0.19, + Ea = (167.946, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csHCd +""", +) + +entry( + index = 236, + label = "C9H13-11 <=> C9H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.62e+11, 's^-1'), + n = 0.19, + Ea = (170.958, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd +""", +) + +entry( + index = 237, + label = "C8H9 <=> C8H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.85e+11, 's^-1'), + n = 0.19, + Ea = (154.975, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csHCt +""", +) + +entry( + index = 238, + label = "C9H11-7 <=> C9H11-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.56e+11, 's^-1'), + n = 0.19, + Ea = (158.95, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt +""", +) + +entry( + index = 239, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.08e+12, 's^-1'), + n = 0.19, + Ea = (130.415, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 240, + label = "C7H11-13 <=> C7H11-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.43e+10, 's^-1'), + n = 0.19, + Ea = (150.331, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H +""", +) + +entry( + index = 241, + label = "C8H13-11 <=> C8H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.76e+11, 's^-1'), + n = 0.19, + Ea = (150.247, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd +""", +) + +entry( + index = 242, + label = "C9H15-11 <=> C9H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.42e+10, 's^-1'), + n = 0.19, + Ea = (151.754, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd +""", +) + +entry( + index = 243, + label = "C9H13-13 <=> C9H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.05e+11, 's^-1'), + n = 0.19, + Ea = (178.531, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd +""", +) + +entry( + index = 244, + label = "C10H15-11 <=> C10H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.82e+10, 's^-1'), + n = 0.19, + Ea = (181.586, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd +""", +) + +entry( + index = 245, + label = "C9H11-9 <=> C9H11-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.02e+11, 's^-1'), + n = 0.19, + Ea = (165.603, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt +""", +) + +entry( + index = 246, + label = "C10H13-5 <=> C10H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.21e+10, 's^-1'), + n = 0.19, + Ea = (169.536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt +""", +) + +entry( + index = 247, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.87e+11, 's^-1'), + n = 0.19, + Ea = (141.043, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 248, + label = "C6H7-15 <=> C6H7-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.76e+11, 's^-1'), + n = 0.19, + Ea = (138.03, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCt;radadd_intra_cs2H +""", +) + +entry( + index = 249, + label = "C7H9-55 <=> C7H9-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.28e+12, 's^-1'), + n = 0.19, + Ea = (137.946, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csHNd +""", +) + +entry( + index = 250, + label = "C8H11-11 <=> C8H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.21e+11, 's^-1'), + n = 0.19, + Ea = (139.453, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd +""", +) + +entry( + index = 251, + label = "C8H9-3 <=> C8H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.49e+12, 's^-1'), + n = 0.19, + Ea = (166.23, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csHCd +""", +) + +entry( + index = 252, + label = "C9H11-11 <=> C9H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.23e+11, 's^-1'), + n = 0.19, + Ea = (169.285, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd +""", +) + +entry( + index = 253, + label = "C8H7 <=> C8H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.44e+11, 's^-1'), + n = 0.19, + Ea = (153.302, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csHCt +""", +) + +entry( + index = 254, + label = "C9H9-9 <=> C9H9-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.69e+11, 's^-1'), + n = 0.19, + Ea = (157.235, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt +""", +) + +entry( + index = 255, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.81e+12, 's^-1'), + n = 0.19, + Ea = (128.742, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 256, + label = "C7H9-57 <=> C7H9-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.54e+10, 's^-1'), + n = 0.19, + Ea = (147.193, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H +""", +) + +entry( + index = 257, + label = "C8H11-13 <=> C8H11-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.12e+11, 's^-1'), + n = 0.19, + Ea = (147.109, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd +""", +) + +entry( + index = 258, + label = "C9H13-15 <=> C9H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.81e+10, 's^-1'), + n = 0.19, + Ea = (148.574, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd +""", +) + +entry( + index = 259, + label = "C9H11-13 <=> C9H11-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.31e+11, 's^-1'), + n = 0.19, + Ea = (175.393, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd +""", +) + +entry( + index = 260, + label = "C10H13-7 <=> C10H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.7e+10, 's^-1'), + n = 0.19, + Ea = (178.406, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd +""", +) + +entry( + index = 261, + label = "C9H9-11 <=> C9H9-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.5e+10, 's^-1'), + n = 0.19, + Ea = (162.423, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt +""", +) + +entry( + index = 262, + label = "C10H11-45 <=> C10H11-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.85e+10, 's^-1'), + n = 0.19, + Ea = (166.398, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt +""", +) + +entry( + index = 263, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.46e+11, 's^-1'), + n = 0.19, + Ea = (137.863, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 264, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.86e+09, 's^-1'), + n = 0.19, + Ea = (67.9063, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H +""", +) + +entry( + index = 265, + label = "C_CCCCJC <=> 3-methylcyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.52e+10, 's^-1'), + n = 0.19, + Ea = (67.8226, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csHNd +""", +) + +entry( + index = 266, + label = "C_CCCCJ(C)C <=> 3,3-dimethylcyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.84e+09, 's^-1'), + n = 0.19, + Ea = (69.3289, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csNdNd +""", +) + +entry( + index = 267, + label = "C7H11-15 <=> C7H11-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.11e+10, 's^-1'), + n = 0.19, + Ea = (96.1065, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csHCd +""", +) + +entry( + index = 268, + label = "C8H13-13 <=> C8H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.16e+10, 's^-1'), + n = 0.19, + Ea = (99.1608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csNdCd +""", +) + +entry( + index = 269, + label = "C7H9-59 <=> C7H9-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.05e+10, 's^-1'), + n = 0.19, + Ea = (83.1779, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csHCt +""", +) + +entry( + index = 270, + label = "C8H11-15 <=> C8H11-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.84e+10, 's^-1'), + n = 0.19, + Ea = (87.1109, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_2H;radadd_intra_csNdCt +""", +) + +entry( + index = 271, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.74e+10, 's^-1'), + n = 0.19, + Ea = (58.6178, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH +""", +) + +entry( + index = 272, + label = "CC_CCCCJ <=> 2-methylcyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.04e+10, 's^-1'), + n = 0.19, + Ea = (69.287, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_cs2H +""", +) + +entry( + index = 273, + label = "C7H13-5 <=> C7H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.2e+11, 's^-1'), + n = 0.19, + Ea = (69.2034, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csHNd +""", +) + +entry( + index = 274, + label = "C8H15-6 <=> C8H15-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.53e+10, 's^-1'), + n = 0.19, + Ea = (70.7096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd +""", +) + +entry( + index = 275, + label = "C8H13-15 <=> C8H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.57e+11, 's^-1'), + n = 0.19, + Ea = (97.4872, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csHCd +""", +) + +entry( + index = 276, + label = "C9H15-13 <=> C9H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.28e+10, 's^-1'), + n = 0.19, + Ea = (100.542, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd +""", +) + +entry( + index = 277, + label = "C8H11-17 <=> C8H11-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.28e+11, 's^-1'), + n = 0.19, + Ea = (84.5586, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csHCt +""", +) + +entry( + index = 278, + label = "C9H13-17 <=> C9H13-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.15e+11, 's^-1'), + n = 0.19, + Ea = (88.4916, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt +""", +) + +entry( + index = 279, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.84e+11, 's^-1'), + n = 0.19, + Ea = (59.9567, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 280, + label = "CC(C)_CCCCJ <=> C7H13-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.64e+09, 's^-1'), + n = 0.19, + Ea = (76.6509, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H +""", +) + +entry( + index = 281, + label = "C8H15-8 <=> C8H15-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.81e+10, 's^-1'), + n = 0.19, + Ea = (76.5672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd +""", +) + +entry( + index = 282, + label = "C9H17-5 <=> C9H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+10, 's^-1'), + n = 0.19, + Ea = (78.0734, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd +""", +) + +entry( + index = 283, + label = "C9H15-15 <=> C9H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.62e+10, 's^-1'), + n = 0.19, + Ea = (104.851, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd +""", +) + +entry( + index = 284, + label = "C10H17-9 <=> C10H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.59e+10, 's^-1'), + n = 0.19, + Ea = (107.905, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd +""", +) + +entry( + index = 285, + label = "C9H13-19 <=> C9H13-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.8e+10, 's^-1'), + n = 0.19, + Ea = (91.9225, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt +""", +) + +entry( + index = 286, + label = "C10H15-13 <=> C10H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.52e+10, 's^-1'), + n = 0.19, + Ea = (95.8554, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt +""", +) + +entry( + index = 287, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.06e+11, 's^-1'), + n = 0.19, + Ea = (67.3624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 288, + label = "C7H11-17 <=> C7H11-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.8e+10, 's^-1'), + n = 0.19, + Ea = (72.425, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_cs2H +""", +) + +entry( + index = 289, + label = "C8H13-17 <=> C8H13-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.3e+11, 's^-1'), + n = 0.19, + Ea = (72.3414, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csHNd +""", +) + +entry( + index = 290, + label = "C9H15-17 <=> C9H15-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.27e+10, 's^-1'), + n = 0.19, + Ea = (73.8476, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd +""", +) + +entry( + index = 291, + label = "C9H13-21 <=> C9H13-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.52e+11, 's^-1'), + n = 0.19, + Ea = (100.625, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd +""", +) + +entry( + index = 292, + label = "C10H15-15 <=> C10H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.3e+10, 's^-1'), + n = 0.19, + Ea = (103.68, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd +""", +) + +entry( + index = 293, + label = "C9H11-15 <=> C9H11-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.57e+10, 's^-1'), + n = 0.19, + Ea = (87.6966, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csHCt +""", +) + +entry( + index = 294, + label = "C10H13-9 <=> C10H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.81e+10, 's^-1'), + n = 0.19, + Ea = (91.6714, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt +""", +) + +entry( + index = 295, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.86e+11, 's^-1'), + n = 0.19, + Ea = (63.1366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 296, + label = "C8H13-19 <=> C8H13-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.45e+09, 's^-1'), + n = 0.19, + Ea = (83.0524, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H +""", +) + +entry( + index = 297, + label = "C9H15-19 <=> C9H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.67e+10, 's^-1'), + n = 0.19, + Ea = (82.9687, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd +""", +) + +entry( + index = 298, + label = "C10H17-11 <=> C10H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.17e+10, 's^-1'), + n = 0.19, + Ea = (84.475, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd +""", +) + +entry( + index = 299, + label = "C10H15-17 <=> C10H15-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.46e+10, 's^-1'), + n = 0.19, + Ea = (111.253, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd +""", +) + +entry( + index = 300, + label = "C11H17-9 <=> C11H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.55e+10, 's^-1'), + n = 0.19, + Ea = (114.307, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd +""", +) + +entry( + index = 301, + label = "C10H13-11 <=> C10H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.72e+10, 's^-1'), + n = 0.19, + Ea = (98.324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt +""", +) + +entry( + index = 302, + label = "C11H15-9 <=> C11H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.45e+10, 's^-1'), + n = 0.19, + Ea = (102.257, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt +""", +) + +entry( + index = 303, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.03e+11, 's^-1'), + n = 0.19, + Ea = (73.7221, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 304, + label = "C7H9-61 <=> C7H9-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.69e+10, 's^-1'), + n = 0.19, + Ea = (70.7514, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_cs2H +""", +) + +entry( + index = 305, + label = "C8H11-19 <=> C8H11-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.4e+11, 's^-1'), + n = 0.19, + Ea = (70.6678, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csHNd +""", +) + +entry( + index = 306, + label = "C9H13-23 <=> C9H13-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.53e+10, 's^-1'), + n = 0.19, + Ea = (72.174, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd +""", +) + +entry( + index = 307, + label = "C9H11-17 <=> C9H11-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.97e+11, 's^-1'), + n = 0.19, + Ea = (98.9516, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csHCd +""", +) + +entry( + index = 308, + label = "C10H13-13 <=> C10H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.12e+11, 's^-1'), + n = 0.19, + Ea = (102.006, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd +""", +) + +entry( + index = 309, + label = "C9H9-13 <=> C9H9-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.98e+11, 's^-1'), + n = 0.19, + Ea = (86.023, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csHCt +""", +) + +entry( + index = 310, + label = "C10H11-47 <=> C10H11-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.78e+11, 's^-1'), + n = 0.19, + Ea = (89.956, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt +""", +) + +entry( + index = 311, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.47e+11, 's^-1'), + n = 0.19, + Ea = (61.463, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 312, + label = "C8H11-21 <=> C8H11-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.1e+09, 's^-1'), + n = 0.19, + Ea = (79.8726, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H +""", +) + +entry( + index = 313, + label = "C9H13-25 <=> C9H13-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.97e+10, 's^-1'), + n = 0.19, + Ea = (79.7889, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd +""", +) + +entry( + index = 314, + label = "C10H15-19 <=> C10H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.45e+09, 's^-1'), + n = 0.19, + Ea = (81.2951, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd +""", +) + +entry( + index = 315, + label = "C10H13-15 <=> C10H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.47e+10, 's^-1'), + n = 0.19, + Ea = (108.073, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd +""", +) + +entry( + index = 316, + label = "C11H15-11 <=> C11H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.82e+09, 's^-1'), + n = 0.19, + Ea = (111.127, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd +""", +) + +entry( + index = 317, + label = "C10H11-49 <=> C10H11-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.73e+10, 's^-1'), + n = 0.19, + Ea = (95.1442, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt +""", +) + +entry( + index = 318, + label = "C11H13-5 <=> C11H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.55e+10, 's^-1'), + n = 0.19, + Ea = (99.119, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt +""", +) + +entry( + index = 319, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.53e+10, 's^-1'), + n = 0.19, + Ea = (70.5841, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 320, + label = "C6H9-7 <=> C6H9-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.31e+10, 's^-1'), + n = 0.19, + Ea = (99.4118, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_cs2H +""", +) + +entry( + index = 321, + label = "C7H11-19 <=> C7H11-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.48e+10, 's^-1'), + n = 0.19, + Ea = (99.3282, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csHNd +""", +) + +entry( + index = 322, + label = "C8H13-21 <=> C8H13-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.38e+10, 's^-1'), + n = 0.19, + Ea = (100.834, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csNdNd +""", +) + +entry( + index = 323, + label = "C8H11-23 <=> C8H11-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.11e+11, 's^-1'), + n = 0.19, + Ea = (127.612, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csHCd +""", +) + +entry( + index = 324, + label = "C9H13-27 <=> C9H13-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.14e+10, 's^-1'), + n = 0.19, + Ea = (130.666, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csNdCd +""", +) + +entry( + index = 325, + label = "C8H9-5 <=> C8H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.52e+10, 's^-1'), + n = 0.19, + Ea = (114.683, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csHCt +""", +) + +entry( + index = 326, + label = "C9H11-19 <=> C9H11-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.97e+10, 's^-1'), + n = 0.19, + Ea = (118.616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_csNdCt +""", +) + +entry( + index = 327, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.09e+11, 's^-1'), + n = 0.19, + Ea = (90.0815, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH +""", +) + +entry( + index = 328, + label = "C7H11-21 <=> C7H11-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.19e+10, 's^-1'), + n = 0.19, + Ea = (100.793, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_cs2H +""", +) + +entry( + index = 329, + label = "C8H13-23 <=> C8H13-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.93e+11, 's^-1'), + n = 0.19, + Ea = (100.709, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csHNd +""", +) + +entry( + index = 330, + label = "C9H15-21 <=> C9H15-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.49e+11, 's^-1'), + n = 0.19, + Ea = (102.173, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csNdNd +""", +) + +entry( + index = 331, + label = "C9H13-29 <=> C9H13-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.93e+11, 's^-1'), + n = 0.19, + Ea = (128.993, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csHCd +""", +) + +entry( + index = 332, + label = "C10H15-21 <=> C10H15-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.96e+11, 's^-1'), + n = 0.19, + Ea = (132.005, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCd +""", +) + +entry( + index = 333, + label = "C9H11-21 <=> C9H11-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.45e+11, 's^-1'), + n = 0.19, + Ea = (116.022, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csHCt +""", +) + +entry( + index = 334, + label = "C10H13-17 <=> C10H13-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.11e+11, 's^-1'), + n = 0.19, + Ea = (119.997, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_csNdCt +""", +) + +entry( + index = 335, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.3e+12, 's^-1'), + n = 0.19, + Ea = (91.4622, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 336, + label = "C8H13-25 <=> C8H13-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.79e+10, 's^-1'), + n = 0.19, + Ea = (108.156, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_cs2H +""", +) + +entry( + index = 337, + label = "C9H15-23 <=> C9H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.3e+11, 's^-1'), + n = 0.19, + Ea = (108.073, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csHNd +""", +) + +entry( + index = 338, + label = "C10H17-13 <=> C10H17-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.26e+10, 's^-1'), + n = 0.19, + Ea = (109.579, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdNd +""", +) + +entry( + index = 339, + label = "C10H15-23 <=> C10H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.51e+11, 's^-1'), + n = 0.19, + Ea = (136.357, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCd +""", +) + +entry( + index = 340, + label = "C11H17-11 <=> C11H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.29e+10, 's^-1'), + n = 0.19, + Ea = (139.411, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCd +""", +) + +entry( + index = 341, + label = "C10H13-19 <=> C10H13-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.54e+10, 's^-1'), + n = 0.19, + Ea = (123.428, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csHCt +""", +) + +entry( + index = 342, + label = "C11H15-13 <=> C11H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.79e+10, 's^-1'), + n = 0.19, + Ea = (127.361, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_csNdCt +""", +) + +entry( + index = 343, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.85e+11, 's^-1'), + n = 0.19, + Ea = (98.8261, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 344, + label = "C8H11-25 <=> C8H11-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.84e+10, 's^-1'), + n = 0.19, + Ea = (103.931, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_cs2H +""", +) + +entry( + index = 345, + label = "C9H13-31 <=> C9H13-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.51e+11, 's^-1'), + n = 0.19, + Ea = (103.847, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csHNd +""", +) + +entry( + index = 346, + label = "C10H15-25 <=> C10H15-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.8e+10, 's^-1'), + n = 0.19, + Ea = (105.353, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csNdNd +""", +) + +entry( + index = 347, + label = "C10H13-21 <=> C10H13-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.1e+11, 's^-1'), + n = 0.19, + Ea = (132.131, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd +""", +) + +entry( + index = 348, + label = "C11H15-15 <=> C11H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.16e+11, 's^-1'), + n = 0.19, + Ea = (135.185, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCd +""", +) + +entry( + index = 349, + label = "C10H11-51 <=> C10H11-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.04e+11, 's^-1'), + n = 0.19, + Ea = (119.202, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csHCt +""", +) + +entry( + index = 350, + label = "C11H13-7 <=> C11H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.84e+11, 's^-1'), + n = 0.19, + Ea = (123.135, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt +""", +) + +entry( + index = 351, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.71e+11, 's^-1'), + n = 0.19, + Ea = (94.6421, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 352, + label = "C9H13-33 <=> C9H13-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.74e+10, 's^-1'), + n = 0.19, + Ea = (114.558, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_cs2H +""", +) + +entry( + index = 353, + label = "C10H15-27 <=> C10H15-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.26e+11, 's^-1'), + n = 0.19, + Ea = (114.474, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csHNd +""", +) + +entry( + index = 354, + label = "C11H17-13 <=> C11H17-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.16e+10, 's^-1'), + n = 0.19, + Ea = (115.939, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdNd +""", +) + +entry( + index = 355, + label = "C11H15-17 <=> C11H15-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.47e+11, 's^-1'), + n = 0.19, + Ea = (142.758, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCd +""", +) + +entry( + index = 356, + label = "C12H17-5 <=> C12H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.16e+10, 's^-1'), + n = 0.19, + Ea = (145.771, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCd +""", +) + +entry( + index = 357, + label = "C11H13-9 <=> C11H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.32e+10, 's^-1'), + n = 0.19, + Ea = (129.788, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csHCt +""", +) + +entry( + index = 358, + label = "C12H15-3 <=> C12H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.59e+10, 's^-1'), + n = 0.19, + Ea = (133.762, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_csNdCt +""", +) + +entry( + index = 359, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.77e+11, 's^-1'), + n = 0.19, + Ea = (105.228, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 360, + label = "C8H9-7 <=> C8H9-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.26e+11, 's^-1'), + n = 0.19, + Ea = (102.257, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_cs2H +""", +) + +entry( + index = 361, + label = "C9H11-23 <=> C9H11-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.15e+11, 's^-1'), + n = 0.19, + Ea = (102.173, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csHNd +""", +) + +entry( + index = 362, + label = "C10H13-23 <=> C10H13-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.3e+11, 's^-1'), + n = 0.19, + Ea = (103.68, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csNdNd +""", +) + +entry( + index = 363, + label = "C10H11-53 <=> C10H11-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.07e+12, 's^-1'), + n = 0.19, + Ea = (130.457, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csHCd +""", +) + +entry( + index = 364, + label = "C11H13-11 <=> C11H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.03e+11, 's^-1'), + n = 0.19, + Ea = (133.511, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCd +""", +) + +entry( + index = 365, + label = "C10H9-40 <=> C10H9-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.32e+11, 's^-1'), + n = 0.19, + Ea = (117.529, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csHCt +""", +) + +entry( + index = 366, + label = "C11H11 <=> C11H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.79e+11, 's^-1'), + n = 0.19, + Ea = (121.462, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_csNdCt +""", +) + +entry( + index = 367, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.01e+12, 's^-1'), + n = 0.19, + Ea = (92.9266, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 368, + label = "C9H11-25 <=> C9H11-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.1e+10, 's^-1'), + n = 0.19, + Ea = (111.378, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_cs2H +""", +) + +entry( + index = 369, + label = "C10H13-25 <=> C10H13-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8e+10, 's^-1'), + n = 0.19, + Ea = (111.294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csHNd +""", +) + +entry( + index = 370, + label = "C11H15-19 <=> C11H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.01e+10, 's^-1'), + n = 0.19, + Ea = (112.801, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdNd +""", +) + +entry( + index = 371, + label = "C11H13-13 <=> C11H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.35e+10, 's^-1'), + n = 0.19, + Ea = (139.578, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCd +""", +) + +entry( + index = 372, + label = "C12H15-5 <=> C12H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.65e+10, 's^-1'), + n = 0.19, + Ea = (142.633, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCd +""", +) + +entry( + index = 373, + label = "C11H11-3 <=> C11H11-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.65e+10, 's^-1'), + n = 0.19, + Ea = (126.65, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csHCt +""", +) + +entry( + index = 374, + label = "C12H13 <=> C12H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.19e+10, 's^-1'), + n = 0.19, + Ea = (130.583, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_csNdCt +""", +) + +entry( + index = 375, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.76e+11, 's^-1'), + n = 0.19, + Ea = (102.09, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 376, + label = "C_C(C)CCCCJ <=> 1-methylcyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.83e+08, 's^-1'), + n = 0.19, + Ea = (37.9489, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_cs2H +""", +) + +entry( + index = 377, + label = "C8H15-10 <=> C8H15-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.77e+09, 's^-1'), + n = 0.19, + Ea = (37.8652, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csHNd +""", +) + +entry( + index = 378, + label = "C9H17-7 <=> C9H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.97e+08, 's^-1'), + n = 0.19, + Ea = (39.3714, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd +""", +) + +entry( + index = 379, + label = "C9H15-25 <=> C9H15-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.24e+09, 's^-1'), + n = 0.19, + Ea = (66.149, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csHCd +""", +) + +entry( + index = 380, + label = "C10H17-15 <=> C10H17-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.18e+08, 's^-1'), + n = 0.19, + Ea = (69.2034, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd +""", +) + +entry( + index = 381, + label = "C9H13-35 <=> C9H13-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.61e+09, 's^-1'), + n = 0.19, + Ea = (53.2205, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csHCt +""", +) + +entry( + index = 382, + label = "C10H15-29 <=> C10H15-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.45e+09, 's^-1'), + n = 0.19, + Ea = (57.1534, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt +""", +) + +entry( + index = 383, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.1e+09, 's^-1'), + n = 0.19, + Ea = (28.6604, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH +""", +) + +entry( + index = 384, + label = "C8H15-12 <=> C8H15-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+09, 's^-1'), + n = 0.19, + Ea = (39.3296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H +""", +) + +entry( + index = 385, + label = "C9H17-9 <=> C9H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.74e+10, 's^-1'), + n = 0.19, + Ea = (39.2459, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd +""", +) + +entry( + index = 386, + label = "C10H19-3 <=> C10H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.36e+09, 's^-1'), + n = 0.19, + Ea = (40.7522, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd +""", +) + +entry( + index = 387, + label = "C10H17-17 <=> C10H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.03e+10, 's^-1'), + n = 0.19, + Ea = (67.5298, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd +""", +) + +entry( + index = 388, + label = "C11H19-5 <=> C11H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.74e+09, 's^-1'), + n = 0.19, + Ea = (70.5841, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd +""", +) + +entry( + index = 389, + label = "C10H15-31 <=> C10H15-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.01e+10, 's^-1'), + n = 0.19, + Ea = (54.6012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt +""", +) + +entry( + index = 390, + label = "C11H17-15 <=> C11H17-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.09e+09, 's^-1'), + n = 0.19, + Ea = (58.5342, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt +""", +) + +entry( + index = 391, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.82e+10, 's^-1'), + n = 0.19, + Ea = (29.9993, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 392, + label = "C9H17-11 <=> C9H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.24e+08, 's^-1'), + n = 0.19, + Ea = (46.6934, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H +""", +) + +entry( + index = 393, + label = "C10H19-5 <=> C10H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.79e+09, 's^-1'), + n = 0.19, + Ea = (46.6098, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd +""", +) + +entry( + index = 394, + label = "C11H21 <=> C11H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.52e+08, 's^-1'), + n = 0.19, + Ea = (48.116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd +""", +) + +entry( + index = 395, + label = "C11H19-7 <=> C11H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.43e+09, 's^-1'), + n = 0.19, + Ea = (74.8936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd +""", +) + +entry( + index = 396, + label = "C12H21 <=> C12H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.25e+09, 's^-1'), + n = 0.19, + Ea = (77.9479, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd +""", +) + +entry( + index = 397, + label = "C11H17-17 <=> C11H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.21e+09, 's^-1'), + n = 0.19, + Ea = (61.965, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt +""", +) + +entry( + index = 398, + label = "C12H19-3 <=> C12H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.99e+09, 's^-1'), + n = 0.19, + Ea = (65.898, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt +""", +) + +entry( + index = 399, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.34e+09, 's^-1'), + n = 0.19, + Ea = (37.405, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 400, + label = "C9H15-27 <=> C9H15-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.42e+09, 's^-1'), + n = 0.19, + Ea = (42.4676, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H +""", +) + +entry( + index = 401, + label = "C10H17-19 <=> C10H17-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.03e+10, 's^-1'), + n = 0.19, + Ea = (42.3839, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd +""", +) + +entry( + index = 402, + label = "C11H19-9 <=> C11H19-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.58e+09, 's^-1'), + n = 0.19, + Ea = (43.8902, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd +""", +) + +entry( + index = 403, + label = "C11H17-19 <=> C11H17-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+10, 's^-1'), + n = 0.19, + Ea = (70.6678, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd +""", +) + +entry( + index = 404, + label = "C12H19-5 <=> C12H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.39e+09, 's^-1'), + n = 0.19, + Ea = (73.7221, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd +""", +) + +entry( + index = 405, + label = "C11H15-21 <=> C11H15-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.97e+09, 's^-1'), + n = 0.19, + Ea = (57.7392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt +""", +) + +entry( + index = 406, + label = "C12H17-7 <=> C12H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.37e+09, 's^-1'), + n = 0.19, + Ea = (61.6722, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt +""", +) + +entry( + index = 407, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.26e+10, 's^-1'), + n = 0.19, + Ea = (33.1791, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 408, + label = "C10H17-21 <=> C10H17-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.08e+08, 's^-1'), + n = 0.19, + Ea = (53.095, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H +""", +) + +entry( + index = 409, + label = "C11H19-11 <=> C11H19-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.68e+09, 's^-1'), + n = 0.19, + Ea = (53.0113, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd +""", +) + +entry( + index = 410, + label = "C12H21-3 <=> C12H21-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.25e+08, 's^-1'), + n = 0.19, + Ea = (54.4757, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd +""", +) + +entry( + index = 411, + label = "C12H19-7 <=> C12H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.3e+09, 's^-1'), + n = 0.19, + Ea = (81.2951, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd +""", +) + +entry( + index = 412, + label = "C13H21 <=> C13H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.22e+09, 's^-1'), + n = 0.19, + Ea = (84.3494, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd +""", +) + +entry( + index = 413, + label = "C12H17-9 <=> C12H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.14e+09, 's^-1'), + n = 0.19, + Ea = (68.3666, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt +""", +) + +entry( + index = 414, + label = "C13H19 <=> C13H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.93e+09, 's^-1'), + n = 0.19, + Ea = (72.2995, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt +""", +) + +entry( + index = 415, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.1e+09, 's^-1'), + n = 0.19, + Ea = (43.7646, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 416, + label = "C9H13-37 <=> C9H13-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.7e+09, 's^-1'), + n = 0.19, + Ea = (40.794, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H +""", +) + +entry( + index = 417, + label = "C10H15-33 <=> C10H15-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.68e+10, 's^-1'), + n = 0.19, + Ea = (40.7103, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd +""", +) + +entry( + index = 418, + label = "C11H17-21 <=> C11H17-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.72e+09, 's^-1'), + n = 0.19, + Ea = (42.2166, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd +""", +) + +entry( + index = 419, + label = "C11H15-23 <=> C11H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.13e+10, 's^-1'), + n = 0.19, + Ea = (68.9942, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd +""", +) + +entry( + index = 420, + label = "C12H17-11 <=> C12H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.86e+09, 's^-1'), + n = 0.19, + Ea = (72.0485, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd +""", +) + +entry( + index = 421, + label = "C11H13-15 <=> C11H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.56e+10, 's^-1'), + n = 0.19, + Ea = (56.0656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt +""", +) + +entry( + index = 422, + label = "C12H15-7 <=> C12H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.4e+10, 's^-1'), + n = 0.19, + Ea = (59.9986, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt +""", +) + +entry( + index = 423, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.89e+10, 's^-1'), + n = 0.19, + Ea = (31.4637, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 424, + label = "C10H15-35 <=> C10H15-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.23e+08, 's^-1'), + n = 0.19, + Ea = (49.9151, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H +""", +) + +entry( + index = 425, + label = "C11H17-23 <=> C11H17-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.34e+09, 's^-1'), + n = 0.19, + Ea = (49.8314, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd +""", +) + +entry( + index = 426, + label = "C12H19-9 <=> C12H19-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.88e+08, 's^-1'), + n = 0.19, + Ea = (51.3377, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd +""", +) + +entry( + index = 427, + label = "C12H17-13 <=> C12H17-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.73e+09, 's^-1'), + n = 0.19, + Ea = (78.1153, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd +""", +) + +entry( + index = 428, + label = "C13H19-3 <=> C13H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.74e+08, 's^-1'), + n = 0.19, + Ea = (81.1696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd +""", +) + +entry( + index = 429, + label = "C12H15-9 <=> C12H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.36e+09, 's^-1'), + n = 0.19, + Ea = (65.1867, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt +""", +) + +entry( + index = 430, + label = "C13H17 <=> C13H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.23e+09, 's^-1'), + n = 0.19, + Ea = (69.1197, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt +""", +) + +entry( + index = 431, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.15e+09, 's^-1'), + n = 0.19, + Ea = (40.6266, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 432, + label = "C_C(C)CCJ <=> 1-methylcyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.29e+10, 's^-1'), + n = 0.19, + Ea = (133.511, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_2H;radadd_intra_cs2H +""", +) + +entry( + index = 433, + label = "C_C(C)CCJC <=> 1,3-dimethylcyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.66e+11, 's^-1'), + n = 0.19, + Ea = (133.428, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csHNd +""", +) + +entry( + index = 434, + label = "C7H13-8 <=> C7H13-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.16e+10, 's^-1'), + n = 0.19, + Ea = (134.892, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd +""", +) + +entry( + index = 435, + label = "C7H11-23 <=> C7H11-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.94e+11, 's^-1'), + n = 0.19, + Ea = (161.712, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csHCd +""", +) + +entry( + index = 436, + label = "C8H13-27 <=> C8H13-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.48e+10, 's^-1'), + n = 0.19, + Ea = (164.766, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd +""", +) + +entry( + index = 437, + label = "C7H9-63 <=> C7H9-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.64e+10, 's^-1'), + n = 0.19, + Ea = (148.741, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csHCt +""", +) + +entry( + index = 438, + label = "C8H11-27 <=> C8H11-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.67e+10, 's^-1'), + n = 0.19, + Ea = (152.716, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt +""", +) + +entry( + index = 439, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.64e+11, 's^-1'), + n = 0.19, + Ea = (124.181, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH +""", +) + +entry( + index = 440, + label = "C6H11-4 <=> C6H11-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.43e+11, 's^-1'), + n = 0.19, + Ea = (134.85, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H +""", +) + +entry( + index = 441, + label = "C7H13-10 <=> C7H13-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.04e+12, 's^-1'), + n = 0.19, + Ea = (134.808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd +""", +) + +entry( + index = 442, + label = "C8H15-14 <=> C8H15-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.6e+11, 's^-1'), + n = 0.19, + Ea = (136.273, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd +""", +) + +entry( + index = 443, + label = "C8H13-29 <=> C8H13-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+12, 's^-1'), + n = 0.19, + Ea = (163.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd +""", +) + +entry( + index = 444, + label = "C9H15-29 <=> C9H15-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.43e+11, 's^-1'), + n = 0.19, + Ea = (166.105, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd +""", +) + +entry( + index = 445, + label = "C8H11-29 <=> C8H11-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.03e+11, 's^-1'), + n = 0.19, + Ea = (150.122, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt +""", +) + +entry( + index = 446, + label = "C9H13-39 <=> C9H13-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.42e+11, 's^-1'), + n = 0.19, + Ea = (154.097, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt +""", +) + +entry( + index = 447, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.28e+12, 's^-1'), + n = 0.19, + Ea = (125.562, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 448, + label = "C7H13-12 <=> C7H13-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.13e+10, 's^-1'), + n = 0.19, + Ea = (142.256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H +""", +) + +entry( + index = 449, + label = "C8H15-16 <=> C8H15-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.26e+11, 's^-1'), + n = 0.19, + Ea = (142.172, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd +""", +) + +entry( + index = 450, + label = "C9H17-13 <=> C9H17-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.69e+10, 's^-1'), + n = 0.19, + Ea = (143.679, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd +""", +) + +entry( + index = 451, + label = "C9H15-31 <=> C9H15-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.65e+11, 's^-1'), + n = 0.19, + Ea = (170.456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd +""", +) + +entry( + index = 452, + label = "C10H17-23 <=> C10H17-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.49e+10, 's^-1'), + n = 0.19, + Ea = (173.51, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd +""", +) + +entry( + index = 453, + label = "C9H13-41 <=> C9H13-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.32e+11, 's^-1'), + n = 0.19, + Ea = (157.528, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt +""", +) + +entry( + index = 454, + label = "C10H15-37 <=> C10H15-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.19e+11, 's^-1'), + n = 0.19, + Ea = (161.461, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt +""", +) + +entry( + index = 455, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.98e+11, 's^-1'), + n = 0.19, + Ea = (132.926, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 456, + label = "C7H11-25 <=> C7H11-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.45e+10, 's^-1'), + n = 0.19, + Ea = (138.03, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H +""", +) + +entry( + index = 457, + label = "C8H13-31 <=> C8H13-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.12e+11, 's^-1'), + n = 0.19, + Ea = (137.946, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd +""", +) + +entry( + index = 458, + label = "C9H15-33 <=> C9H15-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.54e+11, 's^-1'), + n = 0.19, + Ea = (139.453, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd +""", +) + +entry( + index = 459, + label = "C9H13-43 <=> C9H13-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.15e+11, 's^-1'), + n = 0.19, + Ea = (166.23, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd +""", +) + +entry( + index = 460, + label = "C10H15-39 <=> C10H15-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.03e+11, 's^-1'), + n = 0.19, + Ea = (169.285, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd +""", +) + +entry( + index = 461, + label = "C9H11-27 <=> C9H11-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.56e+11, 's^-1'), + n = 0.19, + Ea = (153.302, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt +""", +) + +entry( + index = 462, + label = "C10H13-27 <=> C10H13-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.21e+11, 's^-1'), + n = 0.19, + Ea = (157.235, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt +""", +) + +entry( + index = 463, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.35e+12, 's^-1'), + n = 0.19, + Ea = (128.742, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 464, + label = "C8H13-33 <=> C8H13-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.03e+10, 's^-1'), + n = 0.19, + Ea = (148.616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H +""", +) + +entry( + index = 465, + label = "C9H15-35 <=> C9H15-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.2e+11, 's^-1'), + n = 0.19, + Ea = (148.574, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd +""", +) + +entry( + index = 466, + label = "C10H17-25 <=> C10H17-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.52e+10, 's^-1'), + n = 0.19, + Ea = (150.038, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd +""", +) + +entry( + index = 467, + label = "C10H15-41 <=> C10H15-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.57e+11, 's^-1'), + n = 0.19, + Ea = (176.858, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd +""", +) + +entry( + index = 468, + label = "C11H17-25 <=> C11H17-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.27e+10, 's^-1'), + n = 0.19, + Ea = (179.87, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd +""", +) + +entry( + index = 469, + label = "C10H13-29 <=> C10H13-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.28e+11, 's^-1'), + n = 0.19, + Ea = (163.887, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt +""", +) + +entry( + index = 470, + label = "C11H15-25 <=> C11H15-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.15e+11, 's^-1'), + n = 0.19, + Ea = (167.862, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt +""", +) + +entry( + index = 471, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.84e+11, 's^-1'), + n = 0.19, + Ea = (139.327, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 472, + label = "C7H9-65 <=> C7H9-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.21e+11, 's^-1'), + n = 0.19, + Ea = (136.357, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H +""", +) + +entry( + index = 473, + label = "C8H11-31 <=> C8H11-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.6e+12, 's^-1'), + n = 0.19, + Ea = (136.273, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd +""", +) + +entry( + index = 474, + label = "C9H13-45 <=> C9H13-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.01e+11, 's^-1'), + n = 0.19, + Ea = (137.737, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd +""", +) + +entry( + index = 475, + label = "C9H11-29 <=> C9H11-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.87e+12, 's^-1'), + n = 0.19, + Ea = (164.557, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd +""", +) + +entry( + index = 476, + label = "C10H13-31 <=> C10H13-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.29e+11, 's^-1'), + n = 0.19, + Ea = (167.569, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd +""", +) + +entry( + index = 477, + label = "C9H9-15 <=> C9H9-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.3e+11, 's^-1'), + n = 0.19, + Ea = (151.586, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt +""", +) + +entry( + index = 478, + label = "C10H11-55 <=> C10H11-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.37e+11, 's^-1'), + n = 0.19, + Ea = (155.561, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt +""", +) + +entry( + index = 479, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.51e+12, 's^-1'), + n = 0.19, + Ea = (127.026, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 480, + label = "C8H11-33 <=> C8H11-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.93e+10, 's^-1'), + n = 0.19, + Ea = (145.478, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H +""", +) + +entry( + index = 481, + label = "C9H13-47 <=> C9H13-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.4e+11, 's^-1'), + n = 0.19, + Ea = (145.394, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd +""", +) + +entry( + index = 482, + label = "C10H15-43 <=> C10H15-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.51e+10, 's^-1'), + n = 0.19, + Ea = (146.9, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd +""", +) + +entry( + index = 483, + label = "C10H13-33 <=> C10H13-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.63e+11, 's^-1'), + n = 0.19, + Ea = (173.678, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd +""", +) + +entry( + index = 484, + label = "C11H15-27 <=> C11H15-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.62e+10, 's^-1'), + n = 0.19, + Ea = (176.732, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd +""", +) + +entry( + index = 485, + label = "C10H11-57 <=> C10H11-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.13e+10, 's^-1'), + n = 0.19, + Ea = (160.749, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt +""", +) + +entry( + index = 486, + label = "C11H13-17 <=> C11H13-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.31e+10, 's^-1'), + n = 0.19, + Ea = (164.682, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt +""", +) + +entry( + index = 487, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.07e+11, 's^-1'), + n = 0.19, + Ea = (136.189, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 488, + label = "C_C(C)CCCJ <=> 1-methylcyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.07e+09, 's^-1'), + n = 0.19, + Ea = (66.1909, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_cs2H +""", +) + +entry( + index = 489, + label = "C7H13-14 <=> C7H13-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.4e+10, 's^-1'), + n = 0.19, + Ea = (66.149, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csHNd +""", +) + +entry( + index = 490, + label = "C8H15-18 <=> C8H15-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.1e+10, 's^-1'), + n = 0.19, + Ea = (67.6134, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd +""", +) + +entry( + index = 491, + label = "C8H13-35 <=> C8H13-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.14e+10, 's^-1'), + n = 0.19, + Ea = (94.391, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csHCd +""", +) + +entry( + index = 492, + label = "C9H15-37 <=> C9H15-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.46e+10, 's^-1'), + n = 0.19, + Ea = (97.4454, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd +""", +) + +entry( + index = 493, + label = "C8H11-35 <=> C8H11-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.56e+10, 's^-1'), + n = 0.19, + Ea = (81.4625, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csHCt +""", +) + +entry( + index = 494, + label = "C9H13-49 <=> C9H13-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.3e+10, 's^-1'), + n = 0.19, + Ea = (85.4373, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt +""", +) + +entry( + index = 495, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.68e+10, 's^-1'), + n = 0.19, + Ea = (56.9024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH +""", +) + +entry( + index = 496, + label = "C7H13-16 <=> C7H13-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.8e+10, 's^-1'), + n = 0.19, + Ea = (67.5716, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H +""", +) + +entry( + index = 497, + label = "C8H15-20 <=> C8H15-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.75e+11, 's^-1'), + n = 0.19, + Ea = (67.4879, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd +""", +) + +entry( + index = 498, + label = "C9H17-15 <=> C9H17-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.91e+10, 's^-1'), + n = 0.19, + Ea = (68.9942, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd +""", +) + +entry( + index = 499, + label = "C9H15-39 <=> C9H15-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.22e+11, 's^-1'), + n = 0.19, + Ea = (95.7718, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd +""", +) + +entry( + index = 500, + label = "C10H17-27 <=> C10H17-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.1e+10, 's^-1'), + n = 0.19, + Ea = (98.8261, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd +""", +) + +entry( + index = 501, + label = "C9H13-51 <=> C9H13-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.6e+11, 's^-1'), + n = 0.19, + Ea = (82.8432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt +""", +) + +entry( + index = 502, + label = "C10H15-45 <=> C10H15-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.44e+11, 's^-1'), + n = 0.19, + Ea = (86.7762, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt +""", +) + +entry( + index = 503, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.05e+11, 's^-1'), + n = 0.19, + Ea = (58.2831, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 504, + label = "C8H15-22 <=> C8H15-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.3e+09, 's^-1'), + n = 0.19, + Ea = (74.9354, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H +""", +) + +entry( + index = 505, + label = "C9H17-17 <=> C9H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.01e+10, 's^-1'), + n = 0.19, + Ea = (74.8936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd +""", +) + +entry( + index = 506, + label = "C10H19-7 <=> C10H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.51e+10, 's^-1'), + n = 0.19, + Ea = (76.358, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd +""", +) + +entry( + index = 507, + label = "C10H17-29 <=> C10H17-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.03e+10, 's^-1'), + n = 0.19, + Ea = (103.177, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd +""", +) + +entry( + index = 508, + label = "C11H19-13 <=> C11H19-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.99e+10, 's^-1'), + n = 0.19, + Ea = (106.19, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd +""", +) + +entry( + index = 509, + label = "C10H15-47 <=> C10H15-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.5e+10, 's^-1'), + n = 0.19, + Ea = (90.207, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt +""", +) + +entry( + index = 510, + label = "C11H17-27 <=> C11H17-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.15e+10, 's^-1'), + n = 0.19, + Ea = (94.1818, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt +""", +) + +entry( + index = 511, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.32e+11, 's^-1'), + n = 0.19, + Ea = (65.647, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 512, + label = "C8H13-37 <=> C8H13-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.25e+10, 's^-1'), + n = 0.19, + Ea = (70.7514, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H +""", +) + +entry( + index = 513, + label = "C9H15-41 <=> C9H15-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.63e+11, 's^-1'), + n = 0.19, + Ea = (70.6678, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd +""", +) + +entry( + index = 514, + label = "C10H17-31 <=> C10H17-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.08e+10, 's^-1'), + n = 0.19, + Ea = (72.1322, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd +""", +) + +entry( + index = 515, + label = "C10H15-49 <=> C10H15-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.9e+11, 's^-1'), + n = 0.19, + Ea = (98.9516, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd +""", +) + +entry( + index = 516, + label = "C11H17-29 <=> C11H17-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.38e+10, 's^-1'), + n = 0.19, + Ea = (102.006, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd +""", +) + +entry( + index = 517, + label = "C10H13-35 <=> C10H13-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.46e+10, 's^-1'), + n = 0.19, + Ea = (86.023, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt +""", +) + +entry( + index = 518, + label = "C11H15-29 <=> C11H15-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.52e+10, 's^-1'), + n = 0.19, + Ea = (89.956, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt +""", +) + +entry( + index = 519, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.58e+11, 's^-1'), + n = 0.19, + Ea = (61.4211, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 520, + label = "C9H15-43 <=> C9H15-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.06e+09, 's^-1'), + n = 0.19, + Ea = (81.337, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H +""", +) + +entry( + index = 521, + label = "C10H17-33 <=> C10H17-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.84e+10, 's^-1'), + n = 0.19, + Ea = (81.2533, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd +""", +) + +entry( + index = 522, + label = "C11H19-15 <=> C11H19-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.47e+10, 's^-1'), + n = 0.19, + Ea = (82.7595, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd +""", +) + +entry( + index = 523, + label = "C11H17-31 <=> C11H17-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.83e+10, 's^-1'), + n = 0.19, + Ea = (109.537, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd +""", +) + +entry( + index = 524, + label = "C12H19-11 <=> C12H19-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.93e+10, 's^-1'), + n = 0.19, + Ea = (112.591, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd +""", +) + +entry( + index = 525, + label = "C11H15-31 <=> C11H15-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.4e+10, 's^-1'), + n = 0.19, + Ea = (96.6086, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt +""", +) + +entry( + index = 526, + label = "C12H17-15 <=> C12H17-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.06e+10, 's^-1'), + n = 0.19, + Ea = (100.542, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt +""", +) + +entry( + index = 527, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.28e+11, 's^-1'), + n = 0.19, + Ea = (72.0485, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 528, + label = "C8H11-37 <=> C8H11-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.86e+10, 's^-1'), + n = 0.19, + Ea = (69.036, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H +""", +) + +entry( + index = 529, + label = "C9H13-53 <=> C9H13-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.25e+11, 's^-1'), + n = 0.19, + Ea = (68.9523, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd +""", +) + +entry( + index = 530, + label = "C10H15-51 <=> C10H15-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.07e+11, 's^-1'), + n = 0.19, + Ea = (70.4586, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd +""", +) + +entry( + index = 531, + label = "C10H13-37 <=> C10H13-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.96e+11, 's^-1'), + n = 0.19, + Ea = (97.2362, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd +""", +) + +entry( + index = 532, + label = "C11H15-33 <=> C11H15-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.4e+11, 's^-1'), + n = 0.19, + Ea = (100.29, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd +""", +) + +entry( + index = 533, + label = "C10H11-59 <=> C10H11-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.47e+11, 's^-1'), + n = 0.19, + Ea = (84.3076, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt +""", +) + +entry( + index = 534, + label = "C11H13-19 <=> C11H13-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.22e+11, 's^-1'), + n = 0.19, + Ea = (88.2824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt +""", +) + +entry( + index = 535, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.34e+11, 's^-1'), + n = 0.19, + Ea = (59.7475, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 536, + label = "C9H13-55 <=> C9H13-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.12e+09, 's^-1'), + n = 0.19, + Ea = (78.199, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H +""", +) + +entry( + index = 537, + label = "C10H15-53 <=> C10H15-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.71e+10, 's^-1'), + n = 0.19, + Ea = (78.1153, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd +""", +) + +entry( + index = 538, + label = "C11H17-33 <=> C11H17-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.32e+09, 's^-1'), + n = 0.19, + Ea = (79.5797, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd +""", +) + +entry( + index = 539, + label = "C11H15-35 <=> C11H15-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.34e+10, 's^-1'), + n = 0.19, + Ea = (106.399, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd +""", +) + +entry( + index = 540, + label = "C12H17-17 <=> C12H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.23e+10, 's^-1'), + n = 0.19, + Ea = (109.453, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd +""", +) + +entry( + index = 541, + label = "C11H13-21 <=> C11H13-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.16e+10, 's^-1'), + n = 0.19, + Ea = (93.4706, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt +""", +) + +entry( + index = 542, + label = "C12H15-11 <=> C12H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.94e+10, 's^-1'), + n = 0.19, + Ea = (97.4035, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt +""", +) + +entry( + index = 543, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.16e+10, 's^-1'), + n = 0.19, + Ea = (68.8686, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 544, + label = "C7H11-27 <=> C7H11-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.64e+10, 's^-1'), + n = 0.19, + Ea = (97.6964, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_cs2H +""", +) + +entry( + index = 545, + label = "C8H13-39 <=> C8H13-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.19e+11, 's^-1'), + n = 0.19, + Ea = (97.6127, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csHNd +""", +) + +entry( + index = 546, + label = "C9H15-45 <=> C9H15-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.98e+10, 's^-1'), + n = 0.19, + Ea = (99.119, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csNdNd +""", +) + +entry( + index = 547, + label = "C9H13-57 <=> C9H13-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.39e+11, 's^-1'), + n = 0.19, + Ea = (125.897, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csHCd +""", +) + +entry( + index = 548, + label = "C10H15-55 <=> C10H15-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.92e+10, 's^-1'), + n = 0.19, + Ea = (128.951, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCd +""", +) + +entry( + index = 549, + label = "C9H11-31 <=> C9H11-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.9e+10, 's^-1'), + n = 0.19, + Ea = (112.968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csHCt +""", +) + +entry( + index = 550, + label = "C10H13-39 <=> C10H13-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.21e+10, 's^-1'), + n = 0.19, + Ea = (116.901, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_csNdCt +""", +) + +entry( + index = 551, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.61e+11, 's^-1'), + n = 0.19, + Ea = (88.4079, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH +""", +) + +entry( + index = 552, + label = "C8H13-41 <=> C8H13-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.02e+11, 's^-1'), + n = 0.19, + Ea = (99.0771, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H +""", +) + +entry( + index = 553, + label = "C9H15-47 <=> C9H15-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.42e+11, 's^-1'), + n = 0.19, + Ea = (98.9934, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csHNd +""", +) + +entry( + index = 554, + label = "C10H17-35 <=> C10H17-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.86e+11, 's^-1'), + n = 0.19, + Ea = (100.5, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdNd +""", +) + +entry( + index = 555, + label = "C10H15-57 <=> C10H15-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.67e+11, 's^-1'), + n = 0.19, + Ea = (127.277, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCd +""", +) + +entry( + index = 556, + label = "C11H17-35 <=> C11H17-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.45e+11, 's^-1'), + n = 0.19, + Ea = (130.332, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCd +""", +) + +entry( + index = 557, + label = "C10H13-41 <=> C10H13-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.31e+11, 's^-1'), + n = 0.19, + Ea = (114.349, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csHCt +""", +) + +entry( + index = 558, + label = "C11H15-37 <=> C11H15-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.88e+11, 's^-1'), + n = 0.19, + Ea = (118.282, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_csNdCt +""", +) + +entry( + index = 559, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.63e+12, 's^-1'), + n = 0.19, + Ea = (89.7886, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 560, + label = "C9H15-49 <=> C9H15-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.24e+10, 's^-1'), + n = 0.19, + Ea = (106.441, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_cs2H +""", +) + +entry( + index = 561, + label = "C10H17-37 <=> C10H17-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.62e+11, 's^-1'), + n = 0.19, + Ea = (106.357, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHNd +""", +) + +entry( + index = 562, + label = "C11H19-17 <=> C11H19-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.07e+10, 's^-1'), + n = 0.19, + Ea = (107.864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdNd +""", +) + +entry( + index = 563, + label = "C11H17-37 <=> C11H17-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.89e+11, 's^-1'), + n = 0.19, + Ea = (134.641, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCd +""", +) + +entry( + index = 564, + label = "C12H19-13 <=> C12H19-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.36e+10, 's^-1'), + n = 0.19, + Ea = (137.695, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCd +""", +) + +entry( + index = 565, + label = "C11H15-39 <=> C11H15-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.43e+10, 's^-1'), + n = 0.19, + Ea = (121.713, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csHCt +""", +) + +entry( + index = 566, + label = "C12H17-19 <=> C12H17-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.49e+10, 's^-1'), + n = 0.19, + Ea = (125.646, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_csNdCt +""", +) + +entry( + index = 567, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.56e+11, 's^-1'), + n = 0.19, + Ea = (97.1525, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 568, + label = "C9H13-59 <=> C9H13-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.05e+10, 's^-1'), + n = 0.19, + Ea = (102.215, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_cs2H +""", +) + +entry( + index = 569, + label = "C10H15-59 <=> C10H15-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.38e+11, 's^-1'), + n = 0.19, + Ea = (102.173, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csHNd +""", +) + +entry( + index = 570, + label = "C11H17-39 <=> C11H17-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.1e+11, 's^-1'), + n = 0.19, + Ea = (103.638, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdNd +""", +) + +entry( + index = 571, + label = "C11H15-41 <=> C11H15-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.12e+11, 's^-1'), + n = 0.19, + Ea = (130.457, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCd +""", +) + +entry( + index = 572, + label = "C12H17-21 <=> C12H17-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.45e+11, 's^-1'), + n = 0.19, + Ea = (133.47, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCd +""", +) + +entry( + index = 573, + label = "C11H13-23 <=> C11H13-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.55e+11, 's^-1'), + n = 0.19, + Ea = (117.487, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csHCt +""", +) + +entry( + index = 574, + label = "C12H15-13 <=> C12H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.29e+11, 's^-1'), + n = 0.19, + Ea = (121.462, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_csNdCt +""", +) + +entry( + index = 575, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.64e+11, 's^-1'), + n = 0.19, + Ea = (92.9266, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 576, + label = "C10H15-61 <=> C10H15-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.17e+10, 's^-1'), + n = 0.19, + Ea = (112.842, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_cs2H +""", +) + +entry( + index = 577, + label = "C11H17-41 <=> C11H17-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.57e+11, 's^-1'), + n = 0.19, + Ea = (112.759, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHNd +""", +) + +entry( + index = 578, + label = "C12H19-15 <=> C12H19-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.95e+10, 's^-1'), + n = 0.19, + Ea = (114.265, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdNd +""", +) + +entry( + index = 579, + label = "C12H17-23 <=> C12H17-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.84e+11, 's^-1'), + n = 0.19, + Ea = (141.043, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCd +""", +) + +entry( + index = 580, + label = "C13H19-5 <=> C13H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.21e+10, 's^-1'), + n = 0.19, + Ea = (144.097, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCd +""", +) + +entry( + index = 581, + label = "C12H15-15 <=> C12H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.16e+10, 's^-1'), + n = 0.19, + Ea = (128.114, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt +""", +) + +entry( + index = 582, + label = "C13H17-3 <=> C13H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.24e+10, 's^-1'), + n = 0.19, + Ea = (132.047, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt +""", +) + +entry( + index = 583, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.46e+11, 's^-1'), + n = 0.19, + Ea = (103.554, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 584, + label = "C9H11-33 <=> C9H11-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.58e+11, 's^-1'), + n = 0.19, + Ea = (100.542, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_cs2H +""", +) + +entry( + index = 585, + label = "C10H13-43 <=> C10H13-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.14e+12, 's^-1'), + n = 0.19, + Ea = (100.458, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csHNd +""", +) + +entry( + index = 586, + label = "C11H15-43 <=> C11H15-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.87e+11, 's^-1'), + n = 0.19, + Ea = (101.964, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdNd +""", +) + +entry( + index = 587, + label = "C11H13-25 <=> C11H13-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.34e+12, 's^-1'), + n = 0.19, + Ea = (128.742, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCd +""", +) + +entry( + index = 588, + label = "C12H15-17 <=> C12H15-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.78e+11, 's^-1'), + n = 0.19, + Ea = (131.796, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCd +""", +) + +entry( + index = 589, + label = "C11H11-5 <=> C11H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.66e+11, 's^-1'), + n = 0.19, + Ea = (115.813, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt +""", +) + +entry( + index = 590, + label = "C12H13-3 <=> C12H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.99e+11, 's^-1'), + n = 0.19, + Ea = (119.746, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt +""", +) + +entry( + index = 591, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.52e+12, 's^-1'), + n = 0.19, + Ea = (91.253, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 592, + label = "C10H13-45 <=> C10H13-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.38e+10, 's^-1'), + n = 0.19, + Ea = (109.663, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_cs2H +""", +) + +entry( + index = 593, + label = "C11H15-45 <=> C11H15-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 's^-1'), + n = 0.19, + Ea = (109.621, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHNd +""", +) + +entry( + index = 594, + label = "C12H17-25 <=> C12H17-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.51e+10, 's^-1'), + n = 0.19, + Ea = (111.085, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdNd +""", +) + +entry( + index = 595, + label = "C12H15-19 <=> C12H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.17e+11, 's^-1'), + n = 0.19, + Ea = (137.905, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCd +""", +) + +entry( + index = 596, + label = "C13H17-5 <=> C13H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.31e+10, 's^-1'), + n = 0.19, + Ea = (140.917, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCd +""", +) + +entry( + index = 597, + label = "C12H13-5 <=> C12H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.82e+10, 's^-1'), + n = 0.19, + Ea = (124.934, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csHCt +""", +) + +entry( + index = 598, + label = "C13H15 <=> C13H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.24e+10, 's^-1'), + n = 0.19, + Ea = (128.909, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_csNdCt +""", +) + +entry( + index = 599, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.2e+11, 's^-1'), + n = 0.19, + Ea = (100.374, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 600, + label = "C8H13-43 <=> C8H13-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4e+08, 's^-1'), + n = 0.19, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_cs2H +""", +) + +entry( + index = 601, + label = "C9H15-51 <=> C9H15-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.9e+09, 's^-1'), + n = 0.19, + Ea = (26.2755, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csHNd +""", +) + +entry( + index = 602, + label = "C10H17-39 <=> C10H17-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.28e+08, 's^-1'), + n = 0.19, + Ea = (27.7399, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd +""", +) + +entry( + index = 603, + label = "C10H15-63 <=> C10H15-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.39e+09, 's^-1'), + n = 0.19, + Ea = (54.5594, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csHCd +""", +) + +entry( + index = 604, + label = "C11H17-43 <=> C11H17-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.59e+08, 's^-1'), + n = 0.19, + Ea = (57.6137, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd +""", +) + +entry( + index = 605, + label = "C10H13-47 <=> C10H13-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.69e+09, 's^-1'), + n = 0.19, + Ea = (41.6308, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csHCt +""", +) + +entry( + index = 606, + label = "C11H15-47 <=> C11H15-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.52e+09, 's^-1'), + n = 0.19, + Ea = (45.5638, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt +""", +) + +entry( + index = 607, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.38e+09, 's^-1'), + n = 0.19, + Ea = (17.0289, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH +""", +) + +entry( + index = 608, + label = "C9H15-53 <=> C9H15-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.5e+09, 's^-1'), + n = 0.19, + Ea = (27.6981, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H +""", +) + +entry( + index = 609, + label = "C10H17-41 <=> C10H17-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.81e+10, 's^-1'), + n = 0.19, + Ea = (27.6562, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd +""", +) + +entry( + index = 610, + label = "C11H19-19 <=> C11H19-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.55e+09, 's^-1'), + n = 0.19, + Ea = (29.1206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd +""", +) + +entry( + index = 611, + label = "C11H17-45 <=> C11H17-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.12e+10, 's^-1'), + n = 0.19, + Ea = (55.9401, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd +""", +) + +entry( + index = 612, + label = "C12H19-17 <=> C12H19-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6e+09, 's^-1'), + n = 0.19, + Ea = (58.9526, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd +""", +) + +entry( + index = 613, + label = "C11H15-49 <=> C11H15-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.05e+10, 's^-1'), + n = 0.19, + Ea = (42.9697, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt +""", +) + +entry( + index = 614, + label = "C12H17-27 <=> C12H17-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.49e+09, 's^-1'), + n = 0.19, + Ea = (46.9445, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt +""", +) + +entry( + index = 615, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.99e+10, 's^-1'), + n = 0.19, + Ea = (18.4096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 616, + label = "C10H17-43 <=> C10H17-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.47e+08, 's^-1'), + n = 0.19, + Ea = (35.1038, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H +""", +) + +entry( + index = 617, + label = "C11H19-21 <=> C11H19-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.96e+09, 's^-1'), + n = 0.19, + Ea = (35.0201, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd +""", +) + +entry( + index = 618, + label = "C12H21-5 <=> C12H21-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.95e+08, 's^-1'), + n = 0.19, + Ea = (36.5263, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd +""", +) + +entry( + index = 619, + label = "C12H19-19 <=> C12H19-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.63e+09, 's^-1'), + n = 0.19, + Ea = (63.3039, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd +""", +) + +entry( + index = 620, + label = "C13H21-3 <=> C13H21-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.31e+09, 's^-1'), + n = 0.19, + Ea = (66.3582, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd +""", +) + +entry( + index = 621, + label = "C12H17-29 <=> C12H17-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.31e+09, 's^-1'), + n = 0.19, + Ea = (50.3754, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt +""", +) + +entry( + index = 622, + label = "C13H19-7 <=> C13H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.07e+09, 's^-1'), + n = 0.19, + Ea = (54.3083, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt +""", +) + +entry( + index = 623, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.71e+09, 's^-1'), + n = 0.19, + Ea = (25.7734, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 624, + label = "C10H15-65 <=> C10H15-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.48e+09, 's^-1'), + n = 0.19, + Ea = (30.8779, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H +""", +) + +entry( + index = 625, + label = "C11H17-47 <=> C11H17-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.07e+10, 's^-1'), + n = 0.19, + Ea = (30.7942, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd +""", +) + +entry( + index = 626, + label = "C12H19-21 <=> C12H19-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.69e+09, 's^-1'), + n = 0.19, + Ea = (32.3005, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd +""", +) + +entry( + index = 627, + label = "C12H17-31 <=> C12H17-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.25e+10, 's^-1'), + n = 0.19, + Ea = (59.0781, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd +""", +) + +entry( + index = 628, + label = "C13H19-9 <=> C13H19-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.54e+09, 's^-1'), + n = 0.19, + Ea = (62.1324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd +""", +) + +entry( + index = 629, + label = "C12H15-21 <=> C12H15-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.23e+09, 's^-1'), + n = 0.19, + Ea = (46.1495, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt +""", +) + +entry( + index = 630, + label = "C13H17-7 <=> C13H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.61e+09, 's^-1'), + n = 0.19, + Ea = (50.0825, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt +""", +) + +entry( + index = 631, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.36e+10, 's^-1'), + n = 0.19, + Ea = (21.5894, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 632, + label = "C11H17-49 <=> C11H17-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.31e+08, 's^-1'), + n = 0.19, + Ea = (41.4634, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H +""", +) + +entry( + index = 633, + label = "C12H19-23 <=> C12H19-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.85e+09, 's^-1'), + n = 0.19, + Ea = (41.4216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd +""", +) + +entry( + index = 634, + label = "C13H21-5 <=> C13H21-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.66e+08, 's^-1'), + n = 0.19, + Ea = (42.886, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd +""", +) + +entry( + index = 635, + label = "C13H19-11 <=> C13H19-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.5e+09, 's^-1'), + n = 0.19, + Ea = (69.7054, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd +""", +) + +entry( + index = 636, + label = "C14H21 <=> C14H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.27e+09, 's^-1'), + n = 0.19, + Ea = (72.7179, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd +""", +) + +entry( + index = 637, + label = "C13H17-9 <=> C13H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.24e+09, 's^-1'), + n = 0.19, + Ea = (56.735, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt +""", +) + +entry( + index = 638, + label = "C14H19 <=> C14H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.01e+09, 's^-1'), + n = 0.19, + Ea = (60.7098, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt +""", +) + +entry( + index = 639, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.46e+09, 's^-1'), + n = 0.19, + Ea = (32.175, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 640, + label = "C10H13-49 <=> C10H13-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.86e+09, 's^-1'), + n = 0.19, + Ea = (29.2043, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H +""", +) + +entry( + index = 641, + label = "C11H15-51 <=> C11H15-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.8e+10, 's^-1'), + n = 0.19, + Ea = (29.1206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd +""", +) + +entry( + index = 642, + label = "C12H17-33 <=> C12H17-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.02e+09, 's^-1'), + n = 0.19, + Ea = (30.585, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd +""", +) + +entry( + index = 643, + label = "C12H15-23 <=> C12H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.27e+10, 's^-1'), + n = 0.19, + Ea = (57.4045, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd +""", +) + +entry( + index = 644, + label = "C13H17-11 <=> C13H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.25e+09, 's^-1'), + n = 0.19, + Ea = (60.417, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd +""", +) + +entry( + index = 645, + label = "C12H13-7 <=> C12H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.63e+10, 's^-1'), + n = 0.19, + Ea = (44.4341, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt +""", +) + +entry( + index = 646, + label = "C13H15-3 <=> C13H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.46e+10, 's^-1'), + n = 0.19, + Ea = (48.4089, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt +""", +) + +entry( + index = 647, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.15e+10, 's^-1'), + n = 0.19, + Ea = (19.874, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 648, + label = "C11H15-53 <=> C11H15-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.37e+08, 's^-1'), + n = 0.19, + Ea = (38.3254, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H +""", +) + +entry( + index = 649, + label = "C12H17-35 <=> C12H17-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.44e+09, 's^-1'), + n = 0.19, + Ea = (38.2418, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd +""", +) + +entry( + index = 650, + label = "C13H19-13 <=> C13H19-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.14e+08, 's^-1'), + n = 0.19, + Ea = (39.748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd +""", +) + +entry( + index = 651, + label = "C13H17-13 <=> C13H17-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.86e+09, 's^-1'), + n = 0.19, + Ea = (66.5256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd +""", +) + +entry( + index = 652, + label = "C14H19-3 <=> C14H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.09e+08, 's^-1'), + n = 0.19, + Ea = (69.5799, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd +""", +) + +entry( + index = 653, + label = "C13H15-5 <=> C13H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.42e+09, 's^-1'), + n = 0.19, + Ea = (53.597, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt +""", +) + +entry( + index = 654, + label = "C14H17 <=> C14H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.28e+09, 's^-1'), + n = 0.19, + Ea = (57.53, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt +""", +) + +entry( + index = 655, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.38e+09, 's^-1'), + n = 0.19, + Ea = (29.037, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 656, + label = "C6H9-15 <=> C6H9-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.39e+10, 's^-1'), + n = 0.19, + Ea = (121.88, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_2H;radadd_intra_cs2H +""", +) + +entry( + index = 657, + label = "C7H11-29 <=> C7H11-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.73e+11, 's^-1'), + n = 0.19, + Ea = (121.838, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csHNd +""", +) + +entry( + index = 658, + label = "C8H13-45 <=> C8H13-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.35e+10, 's^-1'), + n = 0.19, + Ea = (123.302, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd +""", +) + +entry( + index = 659, + label = "C8H11-39 <=> C8H11-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.02e+11, 's^-1'), + n = 0.19, + Ea = (150.08, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csHCd +""", +) + +entry( + index = 660, + label = "C9H13-61 <=> C9H13-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.72e+10, 's^-1'), + n = 0.19, + Ea = (153.134, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd +""", +) + +entry( + index = 661, + label = "C8H9-9 <=> C8H9-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.01e+11, 's^-1'), + n = 0.19, + Ea = (137.152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csHCt +""", +) + +entry( + index = 662, + label = "C9H11-35 <=> C9H11-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.06e+10, 's^-1'), + n = 0.19, + Ea = (141.126, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt +""", +) + +entry( + index = 663, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.81e+11, 's^-1'), + n = 0.19, + Ea = (112.591, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH +""", +) + +entry( + index = 664, + label = "C7H11-31 <=> C7H11-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.49e+11, 's^-1'), + n = 0.19, + Ea = (123.261, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H +""", +) + +entry( + index = 665, + label = "C8H13-47 <=> C8H13-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.08e+12, 's^-1'), + n = 0.19, + Ea = (123.177, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd +""", +) + +entry( + index = 666, + label = "C9H15-55 <=> C9H15-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.72e+11, 's^-1'), + n = 0.19, + Ea = (124.683, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd +""", +) + +entry( + index = 667, + label = "C9H13-63 <=> C9H13-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.26e+12, 's^-1'), + n = 0.19, + Ea = (151.461, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd +""", +) + +entry( + index = 668, + label = "C10H15-67 <=> C10H15-68", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.58e+11, 's^-1'), + n = 0.19, + Ea = (154.515, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd +""", +) + +entry( + index = 669, + label = "C9H11-37 <=> C9H11-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.3e+11, 's^-1'), + n = 0.19, + Ea = (138.532, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt +""", +) + +entry( + index = 670, + label = "C10H13-51 <=> C10H13-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.67e+11, 's^-1'), + n = 0.19, + Ea = (142.465, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt +""", +) + +entry( + index = 671, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.38e+12, 's^-1'), + n = 0.19, + Ea = (113.972, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 672, + label = "C8H13-49 <=> C8H13-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.27e+10, 's^-1'), + n = 0.19, + Ea = (130.666, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H +""", +) + +entry( + index = 673, + label = "C9H15-57 <=> C9H15-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.36e+11, 's^-1'), + n = 0.19, + Ea = (130.583, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd +""", +) + +entry( + index = 674, + label = "C10H17-45 <=> C10H17-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.94e+10, 's^-1'), + n = 0.19, + Ea = (132.047, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd +""", +) + +entry( + index = 675, + label = "C10H15-69 <=> C10H15-70", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.76e+11, 's^-1'), + n = 0.19, + Ea = (158.866, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd +""", +) + +entry( + index = 676, + label = "C11H17-51 <=> C11H17-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.82e+10, 's^-1'), + n = 0.19, + Ea = (161.879, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd +""", +) + +entry( + index = 677, + label = "C10H13-53 <=> C10H13-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.38e+11, 's^-1'), + n = 0.19, + Ea = (145.896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt +""", +) + +entry( + index = 678, + label = "C11H15-55 <=> C11H15-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.24e+11, 's^-1'), + n = 0.19, + Ea = (149.871, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt +""", +) + +entry( + index = 679, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.2e+11, 's^-1'), + n = 0.19, + Ea = (121.336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 680, + label = "C8H11-41 <=> C8H11-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.83e+10, 's^-1'), + n = 0.19, + Ea = (126.44, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H +""", +) + +entry( + index = 681, + label = "C9H13-65 <=> C9H13-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.4e+11, 's^-1'), + n = 0.19, + Ea = (126.357, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd +""", +) + +entry( + index = 682, + label = "C10H15-71 <=> C10H15-72", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.61e+11, 's^-1'), + n = 0.19, + Ea = (127.821, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd +""", +) + +entry( + index = 683, + label = "C10H13-55 <=> C10H13-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.47e+11, 's^-1'), + n = 0.19, + Ea = (154.641, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd +""", +) + +entry( + index = 684, + label = "C11H15-57 <=> C11H15-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.12e+11, 's^-1'), + n = 0.19, + Ea = (157.695, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd +""", +) + +entry( + index = 685, + label = "C10H11-61 <=> C10H11-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.72e+11, 's^-1'), + n = 0.19, + Ea = (141.712, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt +""", +) + +entry( + index = 686, + label = "C11H13-27 <=> C11H13-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.35e+11, 's^-1'), + n = 0.19, + Ea = (145.645, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt +""", +) + +entry( + index = 687, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.41e+12, 's^-1'), + n = 0.19, + Ea = (117.11, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 688, + label = "C9H13-67 <=> C9H13-68", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.17e+10, 's^-1'), + n = 0.19, + Ea = (137.026, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H +""", +) + +entry( + index = 689, + label = "C10H15-73 <=> C10H15-74", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.3e+11, 's^-1'), + n = 0.19, + Ea = (136.942, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd +""", +) + +entry( + index = 690, + label = "C11H17-53 <=> C11H17-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.77e+10, 's^-1'), + n = 0.19, + Ea = (138.449, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd +""", +) + +entry( + index = 691, + label = "C11H15-59 <=> C11H15-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.68e+11, 's^-1'), + n = 0.19, + Ea = (165.226, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd +""", +) + +entry( + index = 692, + label = "C12H17-37 <=> C12H17-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.6e+10, 's^-1'), + n = 0.19, + Ea = (168.28, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd +""", +) + +entry( + index = 693, + label = "C11H13-29 <=> C11H13-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.34e+11, 's^-1'), + n = 0.19, + Ea = (152.298, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt +""", +) + +entry( + index = 694, + label = "C12H15-25 <=> C12H15-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+11, 's^-1'), + n = 0.19, + Ea = (156.231, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt +""", +) + +entry( + index = 695, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.05e+11, 's^-1'), + n = 0.19, + Ea = (127.738, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 696, + label = "C8H9-11 <=> C8H9-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.31e+11, 's^-1'), + n = 0.19, + Ea = (124.725, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H +""", +) + +entry( + index = 697, + label = "C9H11-39 <=> C9H11-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.67e+12, 's^-1'), + n = 0.19, + Ea = (124.641, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd +""", +) + +entry( + index = 698, + label = "C10H13-57 <=> C10H13-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.19e+11, 's^-1'), + n = 0.19, + Ea = (126.148, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd +""", +) + +entry( + index = 699, + label = "C10H11-63 <=> C10H11-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.95e+12, 's^-1'), + n = 0.19, + Ea = (152.925, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd +""", +) + +entry( + index = 700, + label = "C11H13-31 <=> C11H13-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.52e+11, 's^-1'), + n = 0.19, + Ea = (155.98, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd +""", +) + +entry( + index = 701, + label = "C10H9-42 <=> C10H9-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.71e+11, 's^-1'), + n = 0.19, + Ea = (139.997, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt +""", +) + +entry( + index = 702, + label = "C11H11-7 <=> C11H11-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.74e+11, 's^-1'), + n = 0.19, + Ea = (143.971, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt +""", +) + +entry( + index = 703, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.67e+12, 's^-1'), + n = 0.19, + Ea = (115.437, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 704, + label = "C9H11-41 <=> C9H11-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.01e+10, 's^-1'), + n = 0.19, + Ea = (133.888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H +""", +) + +entry( + index = 705, + label = "C10H13-59 <=> C10H13-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.46e+11, 's^-1'), + n = 0.19, + Ea = (133.804, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd +""", +) + +entry( + index = 706, + label = "C11H15-61 <=> C11H15-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.66e+10, 's^-1'), + n = 0.19, + Ea = (135.311, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd +""", +) + +entry( + index = 707, + label = "C11H13-33 <=> C11H13-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.71e+11, 's^-1'), + n = 0.19, + Ea = (162.088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd +""", +) + +entry( + index = 708, + label = "C12H15-27 <=> C12H15-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.83e+10, 's^-1'), + n = 0.19, + Ea = (165.142, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd +""", +) + +entry( + index = 709, + label = "C11H11-9 <=> C11H11-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.49e+10, 's^-1'), + n = 0.19, + Ea = (149.16, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt +""", +) + +entry( + index = 710, + label = "C12H13-9 <=> C12H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.64e+10, 's^-1'), + n = 0.19, + Ea = (153.093, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt +""", +) + +entry( + index = 711, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.21e+11, 's^-1'), + n = 0.19, + Ea = (124.558, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 712, + label = "C7H11-33 <=> C7H11-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.35e+09, 's^-1'), + n = 0.19, + Ea = (54.6012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_cs2H +""", +) + +entry( + index = 713, + label = "C8H13-51 <=> C8H13-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.6e+10, 's^-1'), + n = 0.19, + Ea = (54.5175, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csHNd +""", +) + +entry( + index = 714, + label = "C9H15-59 <=> C9H15-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.15e+10, 's^-1'), + n = 0.19, + Ea = (56.0238, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd +""", +) + +entry( + index = 715, + label = "C9H13-69 <=> C9H13-70", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.37e+10, 's^-1'), + n = 0.19, + Ea = (82.8014, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csHCd +""", +) + +entry( + index = 716, + label = "C10H15-75 <=> C10H15-76", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.52e+10, 's^-1'), + n = 0.19, + Ea = (85.8557, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd +""", +) + +entry( + index = 717, + label = "C9H11-43 <=> C9H11-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.67e+10, 's^-1'), + n = 0.19, + Ea = (69.8728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csHCt +""", +) + +entry( + index = 718, + label = "C10H13-61 <=> C10H13-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.41e+10, 's^-1'), + n = 0.19, + Ea = (73.8058, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt +""", +) + +entry( + index = 719, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.01e+11, 's^-1'), + n = 0.19, + Ea = (45.3127, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH +""", +) + +entry( + index = 720, + label = "C8H13-53 <=> C8H13-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.97e+10, 's^-1'), + n = 0.19, + Ea = (55.9819, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H +""", +) + +entry( + index = 721, + label = "C9H15-61 <=> C9H15-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.88e+11, 's^-1'), + n = 0.19, + Ea = (55.8982, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd +""", +) + +entry( + index = 722, + label = "C10H17-47 <=> C10H17-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.22e+10, 's^-1'), + n = 0.19, + Ea = (57.4045, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd +""", +) + +entry( + index = 723, + label = "C10H15-77 <=> C10H15-78", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.36e+11, 's^-1'), + n = 0.19, + Ea = (84.1821, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd +""", +) + +entry( + index = 724, + label = "C11H17-55 <=> C11H17-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.51e+10, 's^-1'), + n = 0.19, + Ea = (87.2364, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd +""", +) + +entry( + index = 725, + label = "C10H13-63 <=> C10H13-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.67e+11, 's^-1'), + n = 0.19, + Ea = (71.2535, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt +""", +) + +entry( + index = 726, + label = "C11H15-63 <=> C11H15-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.51e+11, 's^-1'), + n = 0.19, + Ea = (75.1865, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt +""", +) + +entry( + index = 727, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.32e+11, 's^-1'), + n = 0.19, + Ea = (46.6516, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 728, + label = "C9H15-63 <=> C9H15-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.67e+09, 's^-1'), + n = 0.19, + Ea = (63.3458, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H +""", +) + +entry( + index = 729, + label = "C10H17-49 <=> C10H17-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.28e+10, 's^-1'), + n = 0.19, + Ea = (63.2621, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd +""", +) + +entry( + index = 730, + label = "C11H19-23 <=> C11H19-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.58e+10, 's^-1'), + n = 0.19, + Ea = (64.7683, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd +""", +) + +entry( + index = 731, + label = "C11H17-57 <=> C11H17-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.34e+10, 's^-1'), + n = 0.19, + Ea = (91.5459, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd +""", +) + +entry( + index = 732, + label = "C12H19-25 <=> C12H19-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.08e+10, 's^-1'), + n = 0.19, + Ea = (94.6002, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd +""", +) + +entry( + index = 733, + label = "C11H15-65 <=> C11H15-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.66e+10, 's^-1'), + n = 0.19, + Ea = (78.6174, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt +""", +) + +entry( + index = 734, + label = "C12H17-39 <=> C12H17-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.29e+10, 's^-1'), + n = 0.19, + Ea = (82.5503, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt +""", +) + +entry( + index = 735, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.38e+11, 's^-1'), + n = 0.19, + Ea = (54.0573, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 736, + label = "C9H13-71 <=> C9H13-72", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.35e+10, 's^-1'), + n = 0.19, + Ea = (59.1199, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H +""", +) + +entry( + index = 737, + label = "C10H15-79 <=> C10H15-80", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.7e+11, 's^-1'), + n = 0.19, + Ea = (59.0781, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd +""", +) + +entry( + index = 738, + label = "C11H17-59 <=> C11H17-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.27e+10, 's^-1'), + n = 0.19, + Ea = (60.5425, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd +""", +) + +entry( + index = 739, + label = "C11H15-67 <=> C11H15-68", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.99e+11, 's^-1'), + n = 0.19, + Ea = (87.3619, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd +""", +) + +entry( + index = 740, + label = "C12H17-41 <=> C12H17-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.62e+10, 's^-1'), + n = 0.19, + Ea = (90.3744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd +""", +) + +entry( + index = 741, + label = "C11H13-35 <=> C11H13-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.89e+10, 's^-1'), + n = 0.19, + Ea = (74.3915, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt +""", +) + +entry( + index = 742, + label = "C12H15-29 <=> C12H15-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.9e+10, 's^-1'), + n = 0.19, + Ea = (78.3663, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt +""", +) + +entry( + index = 743, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.74e+11, 's^-1'), + n = 0.19, + Ea = (49.8314, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 744, + label = "C10H15-81 <=> C10H15-82", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.42e+09, 's^-1'), + n = 0.19, + Ea = (69.7473, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H +""", +) + +entry( + index = 745, + label = "C11H17-61 <=> C11H17-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.1e+10, 's^-1'), + n = 0.19, + Ea = (69.6636, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd +""", +) + +entry( + index = 746, + label = "C12H19-27 <=> C12H19-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.53e+10, 's^-1'), + n = 0.19, + Ea = (71.1698, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd +""", +) + +entry( + index = 747, + label = "C12H17-43 <=> C12H17-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.13e+10, 's^-1'), + n = 0.19, + Ea = (97.9474, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd +""", +) + +entry( + index = 748, + label = "C13H19-15 <=> C13H19-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.02e+10, 's^-1'), + n = 0.19, + Ea = (101.002, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd +""", +) + +entry( + index = 749, + label = "C12H15-31 <=> C12H15-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.55e+10, 's^-1'), + n = 0.19, + Ea = (85.0189, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt +""", +) + +entry( + index = 750, + label = "C13H17-15 <=> C13H17-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.19e+10, 's^-1'), + n = 0.19, + Ea = (88.9518, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt +""", +) + +entry( + index = 751, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.34e+11, 's^-1'), + n = 0.19, + Ea = (60.417, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 752, + label = "C9H11-45 <=> C9H11-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.12e+10, 's^-1'), + n = 0.19, + Ea = (57.4463, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H +""", +) + +entry( + index = 753, + label = "C10H13-65 <=> C10H13-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.44e+11, 's^-1'), + n = 0.19, + Ea = (57.3626, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd +""", +) + +entry( + index = 754, + label = "C11H15-69 <=> C11H15-70", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.11e+11, 's^-1'), + n = 0.19, + Ea = (58.8689, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd +""", +) + +entry( + index = 755, + label = "C11H13-37 <=> C11H13-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.18e+11, 's^-1'), + n = 0.19, + Ea = (85.6465, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd +""", +) + +entry( + index = 756, + label = "C12H15-33 <=> C12H15-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.47e+11, 's^-1'), + n = 0.19, + Ea = (88.7008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd +""", +) + +entry( + index = 757, + label = "C11H11-11 <=> C11H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.58e+11, 's^-1'), + n = 0.19, + Ea = (72.7179, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt +""", +) + +entry( + index = 758, + label = "C12H13-11 <=> C12H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.32e+11, 's^-1'), + n = 0.19, + Ea = (76.6509, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt +""", +) + +entry( + index = 759, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.76e+11, 's^-1'), + n = 0.19, + Ea = (48.1578, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 760, + label = "C10H13-67 <=> C10H13-68", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.35e+09, 's^-1'), + n = 0.19, + Ea = (66.5674, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H +""", +) + +entry( + index = 761, + label = "C11H15-71 <=> C11H15-72", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.88e+10, 's^-1'), + n = 0.19, + Ea = (66.5256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd +""", +) + +entry( + index = 762, + label = "C12H17-45 <=> C12H17-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.74e+09, 's^-1'), + n = 0.19, + Ea = (67.99, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd +""", +) + +entry( + index = 763, + label = "C12H15-35 <=> C12H15-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.53e+10, 's^-1'), + n = 0.19, + Ea = (94.8094, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd +""", +) + +entry( + index = 764, + label = "C13H17-17 <=> C13H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.28e+10, 's^-1'), + n = 0.19, + Ea = (97.8219, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd +""", +) + +entry( + index = 765, + label = "C12H13-13 <=> C12H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.26e+10, 's^-1'), + n = 0.19, + Ea = (81.839, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt +""", +) + +entry( + index = 766, + label = "C13H15-7 <=> C13H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.03e+10, 's^-1'), + n = 0.19, + Ea = (85.8138, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt +""", +) + +entry( + index = 767, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.53e+10, 's^-1'), + n = 0.19, + Ea = (57.279, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 768, + label = "C8H11-43 <=> C8H11-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.71e+10, 's^-1'), + n = 0.19, + Ea = (86.1067, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_cs2H +""", +) + +entry( + index = 769, + label = "C9H13-73 <=> C9H13-74", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.24e+11, 's^-1'), + n = 0.19, + Ea = (86.023, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csHNd +""", +) + +entry( + index = 770, + label = "C10H15-83 <=> C10H15-84", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.11e+10, 's^-1'), + n = 0.19, + Ea = (87.5293, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csNdNd +""", +) + +entry( + index = 771, + label = "C10H13-69 <=> C10H13-70", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.45e+11, 's^-1'), + n = 0.19, + Ea = (114.307, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csHCd +""", +) + +entry( + index = 772, + label = "C11H15-73 <=> C11H15-74", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.1e+10, 's^-1'), + n = 0.19, + Ea = (117.361, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCd +""", +) + +entry( + index = 773, + label = "C10H11-65 <=> C10H11-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.21e+10, 's^-1'), + n = 0.19, + Ea = (101.378, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csHCt +""", +) + +entry( + index = 774, + label = "C11H13-39 <=> C11H13-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.49e+10, 's^-1'), + n = 0.19, + Ea = (105.311, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_csNdCt +""", +) + +entry( + index = 775, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.72e+11, 's^-1'), + n = 0.19, + Ea = (76.8182, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH +""", +) + +entry( + index = 776, + label = "C9H13-75 <=> C9H13-76", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.07e+11, 's^-1'), + n = 0.19, + Ea = (87.4874, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_cs2H +""", +) + +entry( + index = 777, + label = "C10H15-85 <=> C10H15-86", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.75e+11, 's^-1'), + n = 0.19, + Ea = (87.4038, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csHNd +""", +) + +entry( + index = 778, + label = "C11H17-63 <=> C11H17-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.95e+11, 's^-1'), + n = 0.19, + Ea = (88.8682, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdNd +""", +) + +entry( + index = 779, + label = "C11H15-75 <=> C11H15-76", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.05e+11, 's^-1'), + n = 0.19, + Ea = (115.688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCd +""", +) + +entry( + index = 780, + label = "C12H17-47 <=> C12H17-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.56e+11, 's^-1'), + n = 0.19, + Ea = (118.742, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCd +""", +) + +entry( + index = 781, + label = "C11H13-41 <=> C11H13-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.51e+11, 's^-1'), + n = 0.19, + Ea = (102.759, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csHCt +""", +) + +entry( + index = 782, + label = "C12H15-37 <=> C12H15-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.06e+11, 's^-1'), + n = 0.19, + Ea = (106.692, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_csNdCt +""", +) + +entry( + index = 783, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.7e+12, 's^-1'), + n = 0.19, + Ea = (78.1571, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 784, + label = "C10H15-87 <=> C10H15-88", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.34e+10, 's^-1'), + n = 0.19, + Ea = (94.8513, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_cs2H +""", +) + +entry( + index = 785, + label = "C11H17-65 <=> C11H17-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.69e+11, 's^-1'), + n = 0.19, + Ea = (94.7676, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHNd +""", +) + +entry( + index = 786, + label = "C12H19-29 <=> C12H19-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.25e+10, 's^-1'), + n = 0.19, + Ea = (96.2738, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdNd +""", +) + +entry( + index = 787, + label = "C12H17-49 <=> C12H17-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.98e+11, 's^-1'), + n = 0.19, + Ea = (123.051, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCd +""", +) + +entry( + index = 788, + label = "C13H19-17 <=> C13H19-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.6e+10, 's^-1'), + n = 0.19, + Ea = (126.106, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCd +""", +) + +entry( + index = 789, + label = "C12H15-39 <=> C12H15-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.85e+10, 's^-1'), + n = 0.19, + Ea = (110.123, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csHCt +""", +) + +entry( + index = 790, + label = "C13H17-19 <=> C13H17-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.87e+10, 's^-1'), + n = 0.19, + Ea = (114.056, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_csNdCt +""", +) + +entry( + index = 791, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.72e+11, 's^-1'), + n = 0.19, + Ea = (85.5628, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH +""", +) + +entry( + index = 792, + label = "C10H13-71 <=> C10H13-72", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.32e+10, 's^-1'), + n = 0.19, + Ea = (90.6254, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_cs2H +""", +) + +entry( + index = 793, + label = "C11H15-77 <=> C11H15-78", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.58e+11, 's^-1'), + n = 0.19, + Ea = (90.5418, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csHNd +""", +) + +entry( + index = 794, + label = "C12H17-51 <=> C12H17-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.15e+11, 's^-1'), + n = 0.19, + Ea = (92.048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdNd +""", +) + +entry( + index = 795, + label = "C12H15-41 <=> C12H15-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.35e+11, 's^-1'), + n = 0.19, + Ea = (118.826, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCd +""", +) + +entry( + index = 796, + label = "C13H17-21 <=> C13H17-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.51e+11, 's^-1'), + n = 0.19, + Ea = (121.88, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCd +""", +) + +entry( + index = 797, + label = "C12H13-15 <=> C12H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.66e+11, 's^-1'), + n = 0.19, + Ea = (105.897, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csHCt +""", +) + +entry( + index = 798, + label = "C13H15-9 <=> C13H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+11, 's^-1'), + n = 0.19, + Ea = (109.83, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_csNdCt +""", +) + +entry( + index = 799, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.01e+12, 's^-1'), + n = 0.19, + Ea = (81.337, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 800, + label = "C11H15-79 <=> C11H15-80", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.27e+10, 's^-1'), + n = 0.19, + Ea = (101.253, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_cs2H +""", +) + +entry( + index = 801, + label = "C12H17-53 <=> C12H17-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.64e+11, 's^-1'), + n = 0.19, + Ea = (101.169, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHNd +""", +) + +entry( + index = 802, + label = "C13H19-19 <=> C13H19-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.13e+10, 's^-1'), + n = 0.19, + Ea = (102.634, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdNd +""", +) + +entry( + index = 803, + label = "C13H17-23 <=> C13H17-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.92e+11, 's^-1'), + n = 0.19, + Ea = (129.453, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCd +""", +) + +entry( + index = 804, + label = "C14H19-5 <=> C14H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.44e+10, 's^-1'), + n = 0.19, + Ea = (132.507, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCd +""", +) + +entry( + index = 805, + label = "C13H15-11 <=> C13H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.57e+10, 's^-1'), + n = 0.19, + Ea = (116.524, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csHCt +""", +) + +entry( + index = 806, + label = "C14H17-3 <=> C14H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.61e+10, 's^-1'), + n = 0.19, + Ea = (120.457, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_csNdCt +""", +) + +entry( + index = 807, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.62e+11, 's^-1'), + n = 0.19, + Ea = (91.9225, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH +""", +) + +entry( + index = 808, + label = "C10H11-67 <=> C10H11-68", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.65e+11, 's^-1'), + n = 0.19, + Ea = (88.9518, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_cs2H +""", +) + +entry( + index = 809, + label = "C11H13-43 <=> C11H13-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+12, 's^-1'), + n = 0.19, + Ea = (88.8682, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csHNd +""", +) + +entry( + index = 810, + label = "C12H15-43 <=> C12H15-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3e+11, 's^-1'), + n = 0.19, + Ea = (90.3744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdNd +""", +) + +entry( + index = 811, + label = "C12H13-17 <=> C12H13-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.4e+12, 's^-1'), + n = 0.19, + Ea = (117.152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCd +""", +) + +entry( + index = 812, + label = "C13H15-13 <=> C13H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.95e+11, 's^-1'), + n = 0.19, + Ea = (120.206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCd +""", +) + +entry( + index = 813, + label = "C12H11 <=> C12H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.95e+11, 's^-1'), + n = 0.19, + Ea = (104.223, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csHCt +""", +) + +entry( + index = 814, + label = "C13H13 <=> C13H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.26e+11, 's^-1'), + n = 0.19, + Ea = (108.156, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_csNdCt +""", +) + +entry( + index = 815, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.63e+12, 's^-1'), + n = 0.19, + Ea = (79.6215, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 816, + label = "C11H13-45 <=> C11H13-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.44e+10, 's^-1'), + n = 0.19, + Ea = (98.073, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_cs2H +""", +) + +entry( + index = 817, + label = "C12H15-45 <=> C12H15-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.04e+11, 's^-1'), + n = 0.19, + Ea = (97.9893, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHNd +""", +) + +entry( + index = 818, + label = "C13H17-25 <=> C13H17-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.62e+10, 's^-1'), + n = 0.19, + Ea = (99.4955, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdNd +""", +) + +entry( + index = 819, + label = "C13H15-15 <=> C13H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.22e+11, 's^-1'), + n = 0.19, + Ea = (126.273, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCd +""", +) + +entry( + index = 820, + label = "C14H17-5 <=> C14H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.46e+10, 's^-1'), + n = 0.19, + Ea = (129.327, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCd +""", +) + +entry( + index = 821, + label = "C13H13-3 <=> C13H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.08e+10, 's^-1'), + n = 0.19, + Ea = (113.345, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt +""", +) + +entry( + index = 822, + label = "C14H15 <=> C14H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.47e+10, 's^-1'), + n = 0.19, + Ea = (117.278, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt +""", +) + +entry( + index = 823, + label = "C6H7-17 <=> C6H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.3e+11, 's^-1'), + n = 0.19, + Ea = (88.7845, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH +""", +) + +entry( + index = 824, + label = "C9H13-77 <=> C9H13-78", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.71e+10, 's^-1'), + n = 0.19, + Ea = (86.1067, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aan Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R9_SDSSSD;doublebond_intra_pri_2H;radadd_intra_cs2H +""", +) + From b244f9777b2c9a6808661a49bf064a4723018fac Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 13:01:20 -0400 Subject: [PATCH 24/68] Intra_R_Add_Exocyclic rules to training reactions --- .../families/Intra_R_Add_Exocyclic/groups.py | 840 +- .../families/Intra_R_Add_Exocyclic/rules.py | 4468 ----- .../training/dictionary.txt | 14442 +++++++++++++++- .../training/reactions.py | 6141 ++++++- 4 files changed, 20269 insertions(+), 5622 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py index ab09a9ba6d..aadfd77d02 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py @@ -10,8 +10,8 @@ template(reactants=["Rn"], products=["RnCycle"], ownReverse=False) reverse = "Ring_Open_Exo_Cycli_Radical" - reversible = True + recipe(actions=[ ['CHANGE_BOND', '*2', -1, '*3'], ['FORM_BOND', '*1', 1, '*2'], @@ -54,10 +54,10 @@ label = "R4", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,S} -3 *2 [Cd,Ct,Cb,CO,CS,N] u0 {2,S} {4,[D,T,B]} -4 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {3,[D,T,B]} +1 *4 R!H ux {2,S} {3,[S,D,T,B]} +2 *2 [Cd,Ct,Cb,CO,CS,N] u0 {1,S} {4,[D,T,B]} +3 *1 R!H u1 {1,[S,D,T,B]} +4 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {2,[D,T,B]} """, kinetics = None, ) @@ -67,10 +67,10 @@ label = "R4_S", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [Cd,Ct,Cb,CO,CS] u0 {2,S} {4,[D,T,B]} -4 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd] u0 c0 {3,[D,T,B]} +1 *4 R!H u0 {2,S} {3,S} +2 *2 [Cd,Ct,Cb,CO,CS] u0 {1,S} {4,[D,T,B]} +3 *1 R!H u1 {1,S} +4 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd] u0 c0 {2,[D,T,B]} """, kinetics = None, ) @@ -80,10 +80,10 @@ label = "R4_S_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 c0 {3,D} +1 *4 R!H u0 {2,S} {3,S} +2 *2 Cd u0 {1,S} {4,D} +3 *1 R!H u1 {1,S} +4 *3 [Cd,Cdd] u0 c0 {2,D} """, kinetics = None, ) @@ -340,11 +340,11 @@ label = "R5", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H ux {2,[S,D,T,B]} {4,S} -4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} -5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} +1 *5 R!H ux {2,[S,D,T,B]} {3,S} +2 *4 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *2 [Cd,Ct,Cb,CO,CS,N] u0 {1,S} {5,[D,T,B]} +4 *1 R!H u1 {2,[S,D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {3,[D,T,B]} """, kinetics = None, ) @@ -354,11 +354,11 @@ label = "R5_SS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} -5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} +1 *5 R!H u0 {2,S} {3,S} +2 *4 R!H u0 {1,S} {4,S} +3 *2 [Cd,Ct,Cb,CO,CS,N] u0 {1,S} {5,[D,T,B]} +4 *1 R!H u1 {2,S} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {3,[D,T,B]} """, kinetics = None, ) @@ -368,11 +368,11 @@ label = "R5_SS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} +1 *5 R!H u0 {2,S} {3,S} +2 *4 R!H u0 {1,S} {4,S} +3 *2 Cd u0 {1,S} {5,D} +4 *1 R!H u1 {2,S} +5 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) @@ -438,11 +438,11 @@ label = "R5_SM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[B,T,D]} -3 *5 [Cd,Ct,Cb] u0 {2,[B,T,D]} {4,S} -4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} -5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} +1 *5 [Cd,Ct,Cb] u0 {2,[B,T,D]} {3,S} +2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {4,S} +3 *2 [Cd,Ct,Cb,CO,CS,N] u0 {1,S} {5,[D,T,B]} +4 *1 R!H u1 {2,S} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {3,[D,T,B]} """, kinetics = None, ) @@ -452,11 +452,11 @@ label = "R5_SD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} -5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} +1 *5 Cd u0 {2,D} {3,S} +2 *4 Cd u0 {1,D} {4,S} +3 *2 [Cd,Ct,Cb,CO,CS,N] u0 {1,S} {5,[D,T,B]} +4 *1 R!H u1 {2,S} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {3,[D,T,B]} """, kinetics = None, ) @@ -466,11 +466,11 @@ label = "R5_SD_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} +1 *5 Cd u0 {2,D} {3,S} +2 *4 Cd u0 {1,D} {4,S} +3 *2 Cd u0 {1,S} {5,D} +4 *1 R!H u1 {2,S} +5 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) @@ -634,11 +634,11 @@ label = "R5_MS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} -2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} -5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} +1 *5 R!H u0 {2,S} {3,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {4,[B,T,D]} +3 *2 [Cd,Ct,Cb,CO,CS,N] u0 {1,S} {5,[D,T,B]} +4 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {3,[D,T,B]} """, kinetics = None, ) @@ -648,11 +648,11 @@ label = "R5_DS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} -5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} +1 *5 R!H u0 {2,S} {3,S} +2 *4 Cd u0 {1,S} {4,D} +3 *2 [Cd,Ct,Cb,CO,CS,N] u0 {1,S} {5,[D,T,B]} +4 *1 Cd u1 {2,D} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {3,[D,T,B]} """, kinetics = None, ) @@ -662,11 +662,11 @@ label = "R5_DS_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} +1 *5 R!H u0 {2,S} {3,S} +2 *4 Cd u0 {1,S} {4,D} +3 *2 Cd u0 {1,S} {5,D} +4 *1 Cd u1 {2,D} +5 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) @@ -830,12 +830,12 @@ label = "R6", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H ux {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} -6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} +1 *6 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *5 R!H ux {1,[S,D,T,B]} {4,S} +3 *4 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {2,S} {6,[D,T,B]} +5 *1 R!H u1 {3,[S,D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) @@ -845,12 +845,12 @@ label = "R6_RSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} -6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} +1 *6 R!H u0 {2,[S,D,T,B]} {3,S} +2 *5 R!H u0 {1,[S,D,T,B]} {4,S} +3 *4 R!H u0 {1,S} {5,[S,D,T,B]} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {2,S} {6,[D,T,B]} +5 *1 R!H u1 {3,[S,D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) @@ -860,12 +860,12 @@ label = "R6_SSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} -6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} +1 *6 R!H u0 {2,[S,D,T,B]} {3,S} +2 *5 R!H u0 {1,[S,D,T,B]} {4,S} +3 *4 R!H u0 {1,S} {5,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {2,S} {6,[D,T,B]} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) @@ -875,12 +875,12 @@ label = "R6_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} -6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} +1 *6 R!H u0 {2,S} {3,S} +2 *5 R!H u0 {1,S} {4,S} +3 *4 R!H u0 {1,S} {5,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {2,S} {6,[D,T,B]} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) @@ -890,12 +890,12 @@ label = "R6_SSS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *6 R!H u0 {2,S} {3,S} +2 *5 R!H u0 {1,S} {4,S} +3 *4 R!H u0 {1,S} {5,S} +4 *2 Cd u0 {2,S} {6,D} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) @@ -965,12 +965,12 @@ label = "R6_SSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} -6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} +1 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {3,S} +2 *5 [Cd,Ct,Cb] u0 {1,[D,T,B]} {4,S} +3 *4 R!H u0 {1,S} {5,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {2,S} {6,[D,T,B]} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) @@ -980,12 +980,12 @@ label = "R6_SSM_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {3,S} +2 *5 [Cd,Ct,Cb] u0 {1,[D,T,B]} {4,S} +3 *4 R!H u0 {1,S} {5,S} +4 *2 Cd u0 {2,S} {6,D} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) @@ -1055,12 +1055,12 @@ label = "R6_MSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} -6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} +1 *6 R!H u0 {2,[S,D,T,B]} {3,S} +2 *5 R!H u0 {1,[S,D,T,B]} {4,S} +3 *4 [Cd,Ct,Cb] u0 {1,S} {5,[D,T,B]} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {2,S} {6,[D,T,B]} +5 *1 [Cd,Ct,Cb] u1 {3,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) @@ -1070,12 +1070,12 @@ label = "R6_DSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} -6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} +1 *6 R!H u0 {2,[S,D,T,B]} {3,S} +2 *5 R!H u0 {1,[S,D,T,B]} {4,S} +3 *4 Cd u0 {1,S} {5,D} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {2,S} {6,[D,T,B]} +5 *1 Cd u1 {3,D} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) @@ -1085,12 +1085,12 @@ label = "R6_DSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} -6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} +1 *6 R!H u0 {2,S} {3,S} +2 *5 R!H u0 {1,S} {4,S} +3 *4 Cd u0 {1,S} {5,D} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {2,S} {6,[D,T,B]} +5 *1 Cd u1 {3,D} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) @@ -1100,12 +1100,12 @@ label = "R6_DSS_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *6 R!H u0 {2,S} {3,S} +2 *5 R!H u0 {1,S} {4,S} +3 *4 Cd u0 {1,S} {5,D} +4 *2 Cd u0 {2,S} {6,D} +5 *1 Cd u1 {3,D} +6 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) @@ -1475,12 +1475,12 @@ label = "R6_SMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} -6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} +1 *6 [Cd,Ct,Cb] u0 {2,S} {3,[D,T,B]} +2 *5 R!H u0 {1,S} {4,S} +3 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {5,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {2,S} {6,[D,T,B]} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) @@ -1490,12 +1490,12 @@ label = "R6_SMS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *6 [Cd,Ct,Cb] u0 {2,S} {3,[D,T,B]} +2 *5 R!H u0 {1,S} {4,S} +3 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {5,S} +4 *2 Cd u0 {2,S} {6,D} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) @@ -1565,12 +1565,12 @@ label = "R6_SMM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} -3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} -4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} -5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} -6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} +1 *6 [Cdd,Cbf] u0 {2,[D,B]} {3,[D,B]} +2 *5 [Cd,Cb] u0 {1,[D,B]} {4,S} +3 *4 [Cd,Cb] u0 {1,[D,B]} {5,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {2,S} {6,[D,T,B]} +5 *1 R!H u1 {3,S} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) @@ -1587,13 +1587,13 @@ label = "R7", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *6 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *5 R!H ux {1,[S,D,T,B]} {5,S} +4 *4 R!H ux {2,[S,D,T,B]} {6,[S,D,T,B]} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 R!H u1 {4,[S,D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -1603,13 +1603,13 @@ label = "R7_RSSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 R!H u0 {2,S} {3,[S,D,T,B]} +2 *6 R!H u0 {1,S} {4,S} +3 *5 R!H u0 {1,[S,D,T,B]} {5,S} +4 *4 R!H u0 {2,S} {6,[S,D,T,B]} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 R!H u1 {4,[S,D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -1619,13 +1619,13 @@ label = "R7_SSSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 R!H u0 {2,S} {3,[S,D,T,B]} +2 *6 R!H u0 {1,S} {4,S} +3 *5 R!H u0 {1,[S,D,T,B]} {5,S} +4 *4 R!H u0 {2,S} {6,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 R!H u1 {4,S} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -1635,13 +1635,13 @@ label = "R7_SSSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 R!H u0 {2,S} {3,S} +2 *6 R!H u0 {1,S} {4,S} +3 *5 R!H u0 {1,S} {5,S} +4 *4 R!H u0 {2,S} {6,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 R!H u1 {4,S} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -1651,13 +1651,13 @@ label = "R7_SSSS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 c0 {6,D} +1 *7 R!H u0 {2,S} {3,S} +2 *6 R!H u0 {1,S} {4,S} +3 *5 R!H u0 {1,S} {5,S} +4 *4 R!H u0 {2,S} {6,S} +5 *2 Cd u0 {3,S} {7,D} +6 *1 R!H u1 {4,S} +7 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) @@ -1731,13 +1731,13 @@ label = "R7_SSSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 [Cd,Ct,Cb] u0 {2,S} {3,[D,T,B]} +2 *6 R!H u0 {1,S} {4,S} +3 *5 [Cd,Ct,Cb] u0 {1,[D,T,B]} {5,S} +4 *4 R!H u0 {2,S} {6,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 R!H u1 {4,S} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -1747,13 +1747,13 @@ label = "R7_SSSM_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 c0 {6,D} +1 *7 [Cd,Ct,Cb] u0 {2,S} {3,[D,T,B]} +2 *6 R!H u0 {1,S} {4,S} +3 *5 [Cd,Ct,Cb] u0 {1,[D,T,B]} {5,S} +4 *4 R!H u0 {2,S} {6,S} +5 *2 Cd u0 {3,S} {7,D} +6 *1 R!H u1 {4,S} +7 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) @@ -1827,13 +1827,13 @@ label = "R7_MSSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,B,T]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,B,T]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 R!H u0 {2,S} {3,[S,D,T,B]} +2 *6 R!H u0 {1,S} {4,S} +3 *5 R!H u0 {1,[S,D,T,B]} {5,S} +4 *4 [Cd,Ct,Cb] u0 {2,S} {6,[D,B,T]} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 [Cd,Ct,Cb] u1 {4,[D,B,T]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -2259,13 +2259,13 @@ label = "R7_RSMS", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 [Cd,Ct,Cb] u0 {2,[D,T,B]} {3,S} +2 *6 [Cd,Ct,Cb] u0 {1,[D,T,B]} {4,S} +3 *5 R!H u0 {1,S} {5,S} +4 *4 R!H u0 {2,S} {6,[S,D,T,B]} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 R!H u1 {4,[S,D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -2275,13 +2275,13 @@ label = "R7_SSMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 [Cd,Ct,Cb] u0 {2,[D,T,B]} {3,S} +2 *6 [Cd,Ct,Cb] u0 {1,[D,T,B]} {4,S} +3 *5 R!H u0 {1,S} {5,S} +4 *4 R!H u0 {2,S} {6,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 R!H u1 {4,S} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -2291,13 +2291,13 @@ label = "R7_SSMS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 c0 {6,D} +1 *7 [Cd,Ct,Cb] u0 {2,[D,T,B]} {3,S} +2 *6 [Cd,Ct,Cb] u0 {1,[D,T,B]} {4,S} +3 *5 R!H u0 {1,S} {5,S} +4 *4 R!H u0 {2,S} {6,S} +5 *2 Cd u0 {3,S} {7,D} +6 *1 R!H u1 {4,S} +7 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) @@ -2371,13 +2371,13 @@ label = "R7_MSMS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} -2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 [Cd,Ct,Cb] u0 {2,[D,T,B]} {3,S} +2 *6 [Cd,Ct,Cb] u0 {1,[D,T,B]} {4,S} +3 *5 R!H u0 {1,S} {5,S} +4 *4 [Cd,Ct,Cb] u0 {2,S} {6,[B,T,D]} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 [Cd,Ct,Cb] u1 {4,[B,T,D]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -2387,13 +2387,13 @@ label = "R7_DSMS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 [Cd,Ct,Cb] u0 {2,[D,T,B]} {3,S} +2 *6 [Cd,Ct,Cb] u0 {1,[D,T,B]} {4,S} +3 *5 R!H u0 {1,S} {5,S} +4 *4 Cd u0 {2,S} {6,D} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 Cd u1 {4,D} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -2403,13 +2403,13 @@ label = "R7_DSMS_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 c0 {6,D} +1 *7 [Cd,Ct,Cb] u0 {2,[D,T,B]} {3,S} +2 *6 [Cd,Ct,Cb] u0 {1,[D,T,B]} {4,S} +3 *5 R!H u0 {1,S} {5,S} +4 *4 Cd u0 {2,S} {6,D} +5 *2 Cd u0 {3,S} {7,D} +6 *1 Cd u1 {4,D} +7 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) @@ -2579,13 +2579,13 @@ label = "R7_SMSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 R!H u0 {2,S} {3,[S,D,T,B]} +2 *6 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} +3 *5 R!H u0 {1,[S,D,T,B]} {5,S} +4 *4 [Cd,Ct,Cb] u0 {2,[D,T,B]} {6,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 R!H u1 {4,S} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -2595,13 +2595,13 @@ label = "R7_SMSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 R!H u0 {2,S} {3,S} +2 *6 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} +3 *5 R!H u0 {1,S} {5,S} +4 *4 [Cd,Ct,Cb] u0 {2,[D,T,B]} {6,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 R!H u1 {4,S} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -2611,13 +2611,13 @@ label = "R7_SMSS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 c0 {6,D} +1 *7 R!H u0 {2,S} {3,S} +2 *6 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} +3 *5 R!H u0 {1,S} {5,S} +4 *4 [Cd,Ct,Cb] u0 {2,[D,T,B]} {6,S} +5 *2 Cd u0 {3,S} {7,D} +6 *1 R!H u1 {4,S} +7 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) @@ -2691,13 +2691,13 @@ label = "R7_SMSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 [Cd,Ct,Cb] u0 {2,S} {3,[D,T,B]} +2 *6 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} +3 *5 [Cd,Ct,Cb] u0 {1,[D,T,B]} {5,S} +4 *4 [Cd,Ct,Cb] u0 {2,[D,T,B]} {6,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 R!H u1 {4,S} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -2707,13 +2707,13 @@ label = "R7_SMSM_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 c0 {6,D} +1 *7 [Cd,Ct,Cb] u0 {2,S} {3,[D,T,B]} +2 *6 [Cd,Ct,Cb] u0 {1,S} {4,[D,T,B]} +3 *5 [Cd,Ct,Cb] u0 {1,[D,T,B]} {5,S} +4 *4 [Cd,Ct,Cb] u0 {2,[D,T,B]} {6,S} +5 *2 Cd u0 {3,S} {7,D} +6 *1 R!H u1 {4,S} +7 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) @@ -2787,13 +2787,13 @@ label = "R7_MMSR", group = """ -1 *1 [Cb,Cd] u1 {2,[B,D]} -2 *4 [Cbf,Cdd] u0 {1,[B,D]} {3,[B,D]} -3 *6 [Cb,Cd] u0 {2,[B,D]} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 R!H u0 {2,S} {3,[S,D,T,B]} +2 *6 [Cb,Cd] u0 {1,S} {4,[B,D]} +3 *5 R!H u0 {1,[S,D,T,B]} {5,S} +4 *4 [Cbf,Cdd] u0 {2,[B,D]} {6,[B,D]} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 [Cb,Cd] u1 {4,[B,D]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -2803,13 +2803,13 @@ label = "R7_RSMM", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 [Cb,Cd] u0 {2,S} {4,[D,B]} -4 *7 [Cbf,Cdd] u0 {3,[D,B]} {5,[D,B]} -5 *5 [Cb,Cd] u0 {4,[D,B]} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 [Cbf,Cdd] u0 {2,[D,B]} {3,[D,B]} +2 *6 [Cb,Cd] u0 {1,[D,B]} {4,S} +3 *5 [Cb,Cd] u0 {1,[D,B]} {5,S} +4 *4 R!H u0 {2,S} {6,[S,D,T,B]} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 R!H u1 {4,[S,D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -2819,13 +2819,13 @@ label = "R7_SMMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} -3 *6 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} -4 *7 [Cb,Cd] u0 {3,[D,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} -7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} +1 *7 [Cb,Cd] u0 {2,[D,B]} {3,S} +2 *6 [Cbf,Cdd] u0 {1,[D,B]} {4,[D,B]} +3 *5 R!H u0 {1,S} {5,S} +4 *4 [Cb,Cd] u0 {2,[D,B]} {6,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {7,[D,T,B]} +6 *1 R!H u1 {4,S} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) @@ -2835,14 +2835,14 @@ label = "R8", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H ux {5,[S,D,T,B]} {7,S} -7 *2 [Cd,Ct,Cb,CO,CS,N] u0 {6,S} {8,[D,T,B]} -8 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {7,[D,T,B]} +1 *7 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} +2 *8 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} +3 *6 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} +4 *5 R!H ux {2,[S,D,T,B]} {6,S} +5 *4 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {8,[D,T,B]} +7 *1 R!H u1 {5,[S,D,T,B]} +8 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) @@ -2852,15 +2852,15 @@ label = "R9", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *5 R!H ux {6,[S,D,T,B]} {8,S} -8 *2 [Cd,Ct,Cb,CO,CS,N] u0 {7,S} {9,[D,T,B]} -9 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {8,[D,T,B]} +1 *7 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +2 *8 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *9 R!H ux {2,[S,D,T,B]} {5,[S,D,T,B]} +4 *6 R!H ux {1,[S,D,T,B]} {6,[S,D,T,B]} +5 *5 R!H ux {3,[S,D,T,B]} {7,S} +6 *4 R!H ux {4,[S,D,T,B]} {8,[S,D,T,B]} +7 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {9,[D,T,B]} +8 *1 R!H u1 {6,[S,D,T,B]} +9 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {7,[D,T,B]} """, kinetics = None, ) @@ -2881,10 +2881,10 @@ label = "doublebond_intra_2H", group = """ -1 *2 Cd u0 {2,D} -2 *3 Cd u0 c0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -2894,10 +2894,10 @@ label = "doublebond_intra_2H_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 H u0 {1,S} -4 H u0 {2,S} +4 H u0 {1,S} 5 H u0 {2,S} """, kinetics = None, @@ -2908,11 +2908,11 @@ label = "doublebond_intra_2H_secNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -2922,11 +2922,11 @@ label = "doublebond_intra_2H_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2936,10 +2936,10 @@ label = "doublebond_intra_HNd", group = """ -1 *2 Cd u0 {2,D} -2 *3 Cd u0 c0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -2949,11 +2949,11 @@ label = "doublebond_intra_HNd_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 H u0 {1,S} -4 H u0 {2,S} -5 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -2963,10 +2963,10 @@ label = "doublebond_intra_HNd_secNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [Cs,O,S] u0 {2,S} """, kinetics = None, @@ -2977,11 +2977,11 @@ label = "doublebond_intra_HNd_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 [Cs,O,S] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -2991,10 +2991,10 @@ label = "doublebond_intra_HDe", group = """ -1 *2 Cd u0 {2,D} -2 *3 Cd u0 c0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -3004,11 +3004,11 @@ label = "doublebond_intra_HDe_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 H u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -3018,11 +3018,11 @@ label = "doublebond_intra_HCd_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 H u0 {1,S} -4 H u0 {2,S} -5 Cd u0 {2,S} +4 Cd u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -3032,11 +3032,11 @@ label = "doublebond_intra_HCt_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 H u0 {1,S} -4 H u0 {2,S} -5 Ct u0 {2,S} +4 Ct u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -3046,11 +3046,11 @@ label = "doublebond_intra_HDe_secNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -3060,10 +3060,10 @@ label = "doublebond_intra_HDe_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, @@ -3074,10 +3074,10 @@ label = "doublebond_intra_NdNd", group = """ -1 *2 Cd u0 {2,D} -2 *3 Cd u0 c0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) @@ -3087,11 +3087,11 @@ label = "doublebond_intra_NdNd_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cs,O,S] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -3101,10 +3101,10 @@ label = "doublebond_intra_NdNd_secNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {1,S} 5 [Cs,O,S] u0 {2,S} """, kinetics = None, @@ -3115,11 +3115,11 @@ label = "doublebond_intra_NdNd_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cs,O,S] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -3129,10 +3129,10 @@ label = "doublebond_intra_NdDe", group = """ -1 *2 Cd u0 {2,D} -2 *3 Cd u0 c0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -3142,11 +3142,11 @@ label = "doublebond_intra_NdDe_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -3156,11 +3156,11 @@ label = "doublebond_intra_NdCd_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Cd u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cs,O,S] u0 {1,S} +4 Cd u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -3170,11 +3170,11 @@ label = "doublebond_intra_NdCt_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 Ct u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cs,O,S] u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -3184,11 +3184,11 @@ label = "doublebond_intra_NdDe_secNd", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} 3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) @@ -3198,10 +3198,10 @@ label = "doublebond_intra_NdDe_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, @@ -3212,10 +3212,10 @@ label = "doublebond_intra_DeDe", group = """ -1 *2 Cd u0 {2,D} -2 *3 Cd u0 c0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py b/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py index b7a0344393..484a9a11ee 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py @@ -25,4471 +25,3 @@ shortDesc = u"""Aaron Vandeputte small GA method""", ) -entry( - index = 808, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.51e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (6.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - -entry( - index = 809, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHDe", - kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (25.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - -entry( - index = 810, - label = "R6_SMS_D;doublebond_intra;radadd_intra_cs", - kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (46.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - -entry( - index = 811, - label = "R6_SSM_D;doublebond_intra;radadd_intra_cs", - kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (46.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - -entry( - index = 812, - label = "R5_SD_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (46.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, -) - -entry( - index = 813, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_O", - kinetics = ArrheniusEP( - A = (2.724e+10, 's^-1', '*|/', 3), - n = 0.478, - alpha = 0, - E0 = (29.169, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections""", - longDesc = -u""" -MRH CBS-QB3 calculations for the reaction CH2=CH-CH2-OO => *CH2-cycle(CH-CH2-O-O) - -Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of -interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => CH2O+CH2CHO. The high-p -limit kinetics were necessary to estimate a k(T,P) for this PES. - -Reactant: 2 hindered rotors were considered (the OO and CH2OO torsions) -TS: 0 hindered rotors were considered (the only low-frequency torisonal mode corresponded to - a hindered rotation within the cycle; MRH did not think treating this as a 1-d separable - hindered rotor was accurate) -Product: 1 hindered rotor was considered (the *CH2 torsion) - -All external symmetry numbers were set equal to one. The k(T) was calculated from 600 - 2000 K, -in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: -k(T) = 2.724e+10 * (T/1K)^0.478 * exp(-29.169 kcal/mol / RT) cm3/mol/s. -""", -) - -entry( - index = 814, - label = "R6_SSM;multiplebond_intra;radadd_intra", - kinetics = ArrheniusEP( - A = (1e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (30, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Guess""", -) - -entry( - index = 815, - label = "R6_SMM;multiplebond_intra;radadd_intra", - kinetics = ArrheniusEP( - A = (1e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (40, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Guess""", -) - -entry( - index = 816, - label = "R7_MSMS;multiplebond_intra;radadd_intra", - kinetics = ArrheniusEP( - A = (1e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (30, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Guess""", -) - -entry( - index = 817, - label = "R7_SMSM;multiplebond_intra;radadd_intra", - kinetics = ArrheniusEP( - A = (1e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (40, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Guess""", -) - -entry( - index = 818, - label = "R7_MMSR;multiplebond_intra;radadd_intra", - kinetics = ArrheniusEP( - A = (1e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (30, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Guess""", -) - -entry( - index = 819, - label = "R7_RSMM;multiplebond_intra;radadd_intra", - kinetics = ArrheniusEP( - A = (1e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (40, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Guess""", -) - -entry( - index = 820, - label = "R7_SMMS;multiplebond_intra;radadd_intra", - kinetics = ArrheniusEP( - A = (1e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Guess""", -) - -entry( - index = 821, - label = "R5_DS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (5.41e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""BMK/cbsb7 + 1D-HR""", -) - -entry( - index = 822, - label = "R6_DSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (8.73e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""BMK/cbsb7 + 1D-HR""", -) - -entry( - index = 823, - label = "R5_MS;multiplebond_intra;radadd_intra_cdsingle", - kinetics = ArrheniusEP( - A = (5.41e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Guess, i.e. 821""", -) - -entry( - index = 824, - label = "R6_MSR;multiplebond_intra;radadd_intra_cdsingle", - kinetics = ArrheniusEP( - A = (8.73e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Guess, i.e. 822""", -) - -entry( - index = 900, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (5e+08, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (7.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 901, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (3.35e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (7.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 902, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.05e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (7.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 903, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (7.08e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (15.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 904, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.04e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (16.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 905, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.45e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 906, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.57e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 907, - label = "R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (9.68e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (4.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 908, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (5.26e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (7.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 909, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (3.52e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (7.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 910, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.1e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (6.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 911, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (7.44e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (15.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 912, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.09e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (16.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 913, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.57e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 914, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.7e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 915, - label = "R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.02e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (4.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 916, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (8.81e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (6.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 917, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (5.89e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (7.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 918, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.85e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (6.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 919, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.25e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (15.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 920, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.83e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (15.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 921, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (4.31e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 922, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (4.53e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 923, - label = "R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.71e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (4.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 924, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.04e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 925, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.04e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (4.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 926, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (6.38e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (3.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 927, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (4.31e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 928, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (6.33e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 929, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.49e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (9.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 930, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.57e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (10.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 931, - label = "R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (5.89e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (1.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 932, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.65e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (4.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 933, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.44e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (4.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 934, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (7.65e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (4.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 935, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (5.16e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 936, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (7.58e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 937, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.78e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (10.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 938, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.88e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (11.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 939, - label = "R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (7.06e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (1.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 940, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (6.6e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (3.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 941, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (4.41e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (4.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 942, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.38e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (3.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 943, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (9.34e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 944, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.37e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 945, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (3.22e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (9.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 946, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (3.39e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (10.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 947, - label = "R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.28e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (1.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 948, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.84e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (4.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 949, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.57e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (4.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 950, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (8.06e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 951, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (5.44e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 952, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (7.99e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 953, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.88e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (9.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 954, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.98e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (10.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 955, - label = "R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (7.44e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (1.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 956, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.84e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 957, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.57e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 958, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (8.06e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 959, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (5.44e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (17.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 960, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (7.99e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (17.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 961, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.88e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 962, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.98e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (15.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 963, - label = "R4_S_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (7.44e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (6.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 964, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (4.04e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 965, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.7e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 966, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (8.47e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 967, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (5.72e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (17.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 968, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (8.39e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (17.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 969, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.97e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 970, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.08e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (15.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 971, - label = "R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (7.81e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (6.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 972, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (6.77e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 973, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (4.53e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 974, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.42e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 975, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (9.58e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (16.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 976, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.41e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (17.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 977, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (3.31e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 978, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (3.48e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (15.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 979, - label = "R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.31e+13, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 980, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.34e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 981, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.56e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 982, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.9e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 983, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.31e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 984, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (4.86e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 985, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.14e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 986, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.2e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 987, - label = "R4_S_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (4.52e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (3.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 988, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.8e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 989, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.87e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (6.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 990, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (5.88e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 991, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.97e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 992, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.82e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 993, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.37e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (11.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 994, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.44e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 995, - label = "R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (5.42e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (3.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 996, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (5.07e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 997, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (3.39e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 998, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.06e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 999, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (7.17e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1000, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.05e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1001, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (2.48e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (11.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1002, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (2.61e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1003, - label = "R4_S_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (9.81e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (2.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1004, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.95e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1005, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.97e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1006, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (6.19e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1007, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (4.18e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1008, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (6.13e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1009, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.44e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (11.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1010, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.52e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1011, - label = "R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (5.71e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (3.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1012, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.52e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (16.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1013, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.02e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (17.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1014, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.19e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (16.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1015, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.15e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (25.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1016, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.16e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1017, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (7.43e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (22.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1018, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (7.82e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (23.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1019, - label = "R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.94e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1020, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.6e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (16.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1021, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.07e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (17.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1022, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.35e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (16.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1023, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.26e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (25.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1024, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.32e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (25.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1025, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (7.81e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (22.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1026, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (8.22e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (23.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1027, - label = "R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.09e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1028, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.68e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (16.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1029, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.79e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (16.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1030, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (5.62e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (16.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1031, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.79e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (24.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1032, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (5.57e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (25.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1033, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.31e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (22.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1034, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.38e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (23.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1035, - label = "R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (5.18e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1036, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (9.25e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1037, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (6.19e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1038, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (1.94e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1039, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.31e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (22.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1040, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (1.92e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (22.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1041, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (4.52e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (19.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1042, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (4.76e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (20.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1043, - label = "R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.79e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (11.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1044, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.11e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1045, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (7.41e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1046, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.32e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1047, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.57e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (22.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1048, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.3e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (23.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1049, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (5.42e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (19.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1050, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (5.7e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (20.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1051, - label = "R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.14e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (11.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1052, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.01e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1053, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.34e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1054, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.21e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1055, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.84e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (22.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1056, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (4.17e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (22.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1057, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (9.8e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (19.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1058, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.03e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (20.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1059, - label = "R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.88e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (11.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1060, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.17e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1061, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (7.81e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1062, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.45e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1063, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.65e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (22.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1064, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.43e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (22.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1065, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (5.71e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (19.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1066, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (6.01e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (20.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1067, - label = "R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.26e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (11.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1068, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.69e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (21.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1069, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.13e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (22.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1070, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.55e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (21.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1071, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.4e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (30.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1072, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.52e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (30.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1073, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (8.27e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (27.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1074, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (8.7e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (28.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1075, - label = "R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.27e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (19.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1076, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.78e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (21.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1077, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.19e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1078, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.73e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (21.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1079, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.52e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (30.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1080, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.69e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (30.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1081, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (8.69e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (27.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1082, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (9.14e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (28.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1083, - label = "R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.44e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (19.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1084, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.98e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (21.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1085, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.99e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (21.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1086, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (6.25e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (21.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1087, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (4.22e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (29.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1088, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (6.19e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (30.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1089, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.46e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (27.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1090, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.53e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (28.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1091, - label = "R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (5.77e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (18.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1092, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.03e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (18.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1093, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (6.88e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (18.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1094, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.16e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (18.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1095, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.46e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (27.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1096, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.14e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (27.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1097, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (5.03e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (24.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1098, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (5.29e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (25.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1099, - label = "R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (1.99e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (16.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1100, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.23e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (18.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1101, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (8.25e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (19.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1102, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.59e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (18.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1103, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.75e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (27.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1104, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.56e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (27.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1105, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (6.03e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (24.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1106, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (6.34e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (25.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1107, - label = "R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.39e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (16.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1108, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.23e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (18.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1109, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.49e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (18.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1110, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.68e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (18.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1111, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.16e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (26.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1112, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (4.64e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (27.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1113, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.09e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (24.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1114, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.15e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (25.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1115, - label = "R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (4.32e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (15.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1116, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.3e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (18.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1117, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (8.69e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (19.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1118, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.73e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (18.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1119, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.84e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (27.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1120, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.7e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (27.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1121, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (6.35e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (24.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1122, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (6.68e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (25.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1123, - label = "R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.51e+12, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (16.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1124, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.71e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1125, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.14e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1126, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.59e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1127, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.42e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (17.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1128, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.56e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (17.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1129, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (8.36e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1130, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (8.8e+09, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (15.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1131, - label = "R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.31e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (6.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1132, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.8e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1133, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.2e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1134, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (3.77e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1135, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (2.54e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (17.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1136, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (3.74e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (17.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1137, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (8.78e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1138, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (9.24e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (15.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1139, - label = "R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (3.48e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (6.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1140, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (3.01e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1141, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (2.01e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1142, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (6.32e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (8.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1143, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (4.26e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (16.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1144, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (6.26e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (17.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1145, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.47e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1146, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.55e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (15.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1147, - label = "R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (5.83e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1148, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.04e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1149, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (6.96e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1150, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.18e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1151, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.47e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1152, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.16e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1153, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (5.08e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (11.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1154, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (5.35e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1155, - label = "R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.01e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (2.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1156, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.25e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1157, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (8.34e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (6.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1158, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.62e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1159, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.77e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1160, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.59e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1161, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (6.09e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (11.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1162, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (6.41e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1163, - label = "R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.41e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (3.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1164, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (2.26e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1165, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (1.51e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1166, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (4.73e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1167, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (3.19e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (13.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1168, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (4.69e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1169, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (1.1e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1170, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (1.16e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1171, - label = "R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (4.37e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (2.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1172, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H", - kinetics = ArrheniusEP( - A = (1.31e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1173, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd", - kinetics = ArrheniusEP( - A = (8.79e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1174, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd", - kinetics = ArrheniusEP( - A = (2.76e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (5.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1175, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd", - kinetics = ArrheniusEP( - A = (1.86e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1176, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd", - kinetics = ArrheniusEP( - A = (2.73e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (14.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1177, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt", - kinetics = ArrheniusEP( - A = (6.42e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (11.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1178, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt", - kinetics = ArrheniusEP( - A = (6.76e+10, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (12.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - -entry( - index = 1179, - label = "R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH", - kinetics = ArrheniusEP( - A = (2.54e+11, 's^-1'), - n = 0.21, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", -) - diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt index 34049a44cc..a071b3a467 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt @@ -1,334 +1,334 @@ C10H7-4 multiplicity 2 -1 *3 C u1 p0 c0 {8,D} {11,S} -2 C u0 p0 c0 {3,B} {6,B} {13,S} -3 C u0 p0 c0 {2,B} {5,B} {14,S} -4 *1 C u0 p0 c0 {7,D} {8,S} {17,S} -5 C u0 p0 c0 {3,B} {9,B} {15,S} -6 C u0 p0 c0 {2,B} {10,B} {12,S} -7 *4 C u0 p0 c0 {4,D} {9,S} {16,S} -8 *2 C u0 p0 c0 {1,D} {4,S} {10,S} -9 *6 C u0 p0 c0 {5,B} {7,S} {10,B} -10 *5 C u0 p0 c0 {6,B} {8,S} {9,B} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} +1 *5 C u0 p0 c0 {2,B} {3,S} {5,B} +2 *6 C u0 p0 c0 {1,B} {4,B} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {2,B} {9,B} {14,S} +5 C u0 p0 c0 {1,B} {8,B} {11,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {15,S} +7 *1 C u0 p0 c0 {3,S} {6,D} {16,S} +8 C u0 p0 c0 {5,B} {9,B} {12,S} +9 C u0 p0 c0 {4,B} {8,B} {13,S} +10 *3 C u1 p0 c0 {3,D} {17,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {10,S} C10H7-3 multiplicity 2 -1 *3 C u0 p0 c0 {3,T} {11,S} -2 *1 C u1 p0 c0 {4,D} {12,S} -3 *2 C u0 p0 c0 {1,T} {9,S} -4 *4 C u0 p0 c0 {2,D} {10,S} {13,S} -5 C u0 p0 c0 {6,B} {7,B} {15,S} -6 C u0 p0 c0 {5,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {9,B} {14,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 *5 C u0 p0 c0 {3,S} {7,B} {10,B} -10 *6 C u0 p0 c0 {4,S} {8,B} {9,B} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} +1 *6 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *5 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 *4 C u0 p0 c0 {1,S} {9,D} {15,S} +8 *2 C u0 p0 c0 {2,S} {10,T} +9 *1 C u1 p0 c0 {7,D} {16,S} +10 *3 C u0 p0 c0 {8,T} {17,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} C10H9-8 multiplicity 2 -1 C u0 p0 c0 {5,D} {11,S} {12,S} -2 C u0 p0 c0 {3,D} {4,S} {14,S} -3 C u0 p0 c0 {2,D} {6,S} {13,S} -4 C u0 p0 c0 {2,S} {7,D} {15,S} -5 C u0 p0 c0 {1,D} {9,S} {16,S} -6 *3 C u1 p0 c0 {3,S} {10,S} {17,S} -7 C u0 p0 c0 {4,D} {10,S} {18,S} -8 *1 C u0 p0 c0 {9,D} {10,S} {19,S} -9 *4 C u0 p0 c0 {5,S} {8,D} {10,S} -10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {13,S} +4 *3 C u1 p0 c0 {1,S} {6,S} {11,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {4,S} {9,D} {14,S} +7 C u0 p0 c0 {5,D} {9,S} {16,S} +8 C u0 p0 c0 {2,S} {10,D} {17,S} +9 C u0 p0 c0 {6,D} {7,S} {15,S} +10 C u0 p0 c0 {8,D} {18,S} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} C7H9-6 multiplicity 2 -1 *3 C u1 p0 c0 {7,S} {8,S} {9,S} -2 *7 C u0 p0 c0 {3,S} {5,D} {10,S} -3 *6 C u0 p0 c0 {2,S} {4,D} {11,S} -4 *4 C u0 p0 c0 {3,D} {6,S} {13,S} -5 *5 C u0 p0 c0 {2,D} {7,S} {12,S} -6 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -7 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 *7 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} C9H9-12 multiplicity 2 -1 *3 C u1 p0 c0 {9,S} {10,S} {11,S} -2 C u0 p0 c0 {3,B} {4,B} {13,S} -3 C u0 p0 c0 {2,B} {5,B} {14,S} -4 C u0 p0 c0 {2,B} {7,B} {12,S} -5 C u0 p0 c0 {3,B} {6,B} {15,S} -6 *4 C u0 p0 c0 {5,B} {7,B} {8,S} -7 *5 C u0 p0 c0 {4,B} {6,B} {9,S} -8 *1 C u0 p0 c0 {6,S} {9,S} {16,S} {17,S} -9 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {18,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {4,B} {5,B} +4 *4 C u0 p0 c0 {2,S} {3,B} {6,B} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {15,S} +9 *3 C u1 p0 c0 {1,S} {17,S} {18,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {9,S} C9H9-10 multiplicity 2 -1 *3 C u1 p0 c0 {9,S} {10,S} {11,S} -2 C u0 p0 c0 {3,B} {4,B} {13,S} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {7,B} {15,S} -6 *4 C u0 p0 c0 {4,B} {7,B} {8,S} -7 *1 C u0 p0 c0 {5,B} {6,B} {9,S} -8 *5 C u0 p0 c0 {6,S} {9,S} {16,S} {17,S} -9 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {18,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {4,B} {6,B} +4 *4 C u0 p0 c0 {2,S} {3,B} {5,B} +5 C u0 p0 c0 {4,B} {7,B} {15,S} +6 C u0 p0 c0 {3,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {13,S} +9 *3 C u1 p0 c0 {1,S} {17,S} {18,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {9,S} C9H9-11 multiplicity 2 -1 *3 C u0 p0 c0 {5,D} {12,S} {13,S} -2 *1 C u1 p0 c0 {8,S} {10,S} {11,S} -3 C u0 p0 c0 {4,B} {6,B} {15,S} -4 C u0 p0 c0 {3,B} {7,B} {16,S} -5 *2 C u0 p0 c0 {1,D} {9,S} {18,S} -6 C u0 p0 c0 {3,B} {9,B} {14,S} -7 C u0 p0 c0 {4,B} {8,B} {17,S} -8 *4 C u0 p0 c0 {2,S} {7,B} {9,B} -9 *5 C u0 p0 c0 {5,S} {6,B} {8,B} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *4 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 *2 C u0 p0 c0 {1,S} {9,D} {14,S} +8 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +9 *3 C u0 p0 c0 {7,D} {17,S} {18,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} C9H11-4 multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {11,S} -2 C u0 p0 c0 {1,D} {4,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} -5 C u0 p0 c0 {3,D} {9,S} {14,S} -6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} -7 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} -8 *4 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} -9 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {1,S} {7,S} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {8,S} C9H11-2 multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {11,S} -2 C u0 p0 c0 {1,D} {4,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} -5 C u0 p0 c0 {3,D} {9,S} {14,S} -6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} -7 *4 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} -8 *1 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} -9 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {1,S} {7,S} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {8,S} C9H11-3 multiplicity 2 -1 *1 C u1 p0 c0 {9,S} {10,S} {11,S} -2 C u0 p0 c0 {3,B} {5,B} {13,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {6,B} {15,S} -5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} -6 C u0 p0 c0 {4,B} {7,B} {16,S} -7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} -8 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} -9 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {20,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {4,B} {5,B} +4 *3 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {1,S} {19,S} {20,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {9,S} C6H9-2 multiplicity 2 -1 *3 C u1 p0 c0 {6,S} {7,S} {8,S} -2 *6 C u0 p0 c0 {3,D} {4,S} {9,S} -3 *4 C u0 p0 c0 {2,D} {5,S} {10,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -6 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {15,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 *6 C u0 p0 c0 {2,S} {5,D} {12,S} +5 *4 C u0 p0 c0 {3,S} {4,D} {13,S} +6 *3 C u1 p0 c0 {1,S} {14,S} {15,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} C10H7 multiplicity 2 -1 *3 C u0 p0 c0 {2,T} {11,S} -2 *2 C u0 p0 c0 {1,T} {4,S} -3 *1 C u1 p0 c0 {5,B} {10,B} -4 *5 C u0 p0 c0 {2,S} {8,D} {13,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {9,B} {15,S} -8 *6 C u0 p0 c0 {4,D} {10,S} {17,S} -9 C u0 p0 c0 {7,B} {10,B} {16,S} -10 *4 C u0 p0 c0 {3,B} {8,S} {9,B} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} +1 *4 C u0 p0 c0 {2,B} {4,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {13,S} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 *6 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *5 C u0 p0 c0 {4,D} {9,S} {16,S} +8 *1 C u1 p0 c0 {1,B} {6,B} +9 *2 C u0 p0 c0 {7,S} {10,T} +10 *3 C u0 p0 c0 {9,T} {17,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} C9H9 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {9,S} -2 *4 C u0 p0 c0 {1,D} {8,S} {10,S} -3 C u0 p0 c0 {4,B} {6,B} {12,S} -4 C u0 p0 c0 {3,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {7,B} {15,S} -6 *3 C u0 p0 c0 {3,B} {8,B} {11,S} -7 C u0 p0 c0 {5,B} {8,B} {14,S} -8 *2 C u0 p0 c0 {2,S} {6,B} {7,B} -9 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 *3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} C10H9-13 multiplicity 2 -1 *3 C u0 p0 c0 {2,T} {11,S} -2 *2 C u0 p0 c0 {1,T} {10,S} -3 *1 C u1 p0 c0 {10,S} {12,S} {13,S} -4 C u0 p0 c0 {5,B} {7,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {16,S} -6 C u0 p0 c0 {5,B} {8,B} {17,S} -7 C u0 p0 c0 {4,B} {9,B} {14,S} -8 C u0 p0 c0 {6,B} {9,B} {18,S} -9 C u0 p0 c0 {7,B} {8,B} {10,S} -10 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {19,S} +1 *4 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *1 C u1 p0 c0 {1,S} {17,S} {18,S} +9 *2 C u0 p0 c0 {1,S} {10,T} +10 *3 C u0 p0 c0 {9,T} {19,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {10,S} C9H11 multiplicity 2 -1 C u0 p0 c0 {2,B} {4,B} {11,S} -2 C u0 p0 c0 {1,B} {3,B} {12,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 *3 C u0 p0 c0 {1,B} {7,B} {10,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 *1 C u1 p0 c0 {8,S} {9,S} {15,S} -7 *2 C u0 p0 c0 {4,B} {5,B} {9,S} -8 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -9 *4 C u0 p0 c0 {6,S} {7,S} {19,S} {20,S} -10 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 *3 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} C10H9 multiplicity 2 1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *5 C u0 p0 c0 {1,S} {8,D} {11,S} -3 *3 C u1 p0 c0 {1,S} {6,S} {12,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {8,D} {11,S} 4 C u0 p0 c0 {1,S} {7,D} {13,S} 5 *1 C u0 p0 c0 {1,S} {9,D} {14,S} -6 C u0 p0 c0 {3,S} {10,D} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} 7 C u0 p0 c0 {4,D} {10,S} {17,S} -8 *6 C u0 p0 c0 {2,D} {9,S} {15,S} +8 *6 C u0 p0 c0 {3,D} {9,S} {15,S} 9 *4 C u0 p0 c0 {5,D} {8,S} {19,S} 10 C u0 p0 c0 {6,D} {7,S} {18,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {8,S} @@ -339,233 +339,233 @@ multiplicity 2 C9H9-8 multiplicity 2 -1 C u0 p0 c0 {7,D} {10,S} {11,S} -2 C u0 p0 c0 {3,D} {4,S} {14,S} -3 C u0 p0 c0 {2,D} {5,S} {12,S} -4 C u0 p0 c0 {2,S} {6,D} {13,S} -5 *3 C u1 p0 c0 {3,S} {9,S} {15,S} -6 C u0 p0 c0 {4,D} {9,S} {16,S} -7 *1 C u0 p0 c0 {1,D} {8,S} {9,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} -9 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} - -C9H9-9 -multiplicity 2 -1 *1 C u1 p0 c0 {3,B} {8,B} -2 *3 C u0 p0 c0 {7,D} {10,S} {11,S} -3 C u0 p0 c0 {1,B} {4,B} {12,S} -4 C u0 p0 c0 {3,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {8,B} {15,S} -7 *2 C u0 p0 c0 {2,D} {9,S} {16,S} -8 *4 C u0 p0 c0 {1,B} {6,B} {9,S} -9 *5 C u0 p0 c0 {7,S} {8,S} {17,S} {18,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,D} +4 *3 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {4,S} {8,D} {14,S} +7 C u0 p0 c0 {5,D} {8,S} {15,S} +8 C u0 p0 c0 {6,D} {7,S} {16,S} +9 C u0 p0 c0 {3,D} {17,S} {18,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {9,S} -C9H9-4 +C9H9-9 multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {11,S} -2 C u0 p0 c0 {1,D} {4,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} -5 C u0 p0 c0 {3,D} {9,S} {14,S} -6 *1 C u0 p0 c0 {7,D} {9,S} {15,S} -7 *4 C u0 p0 c0 {6,D} {8,S} {9,S} -8 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -9 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -10 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 *2 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 *3 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -C9H9-5 +C9H9-4 multiplicity 2 -1 *1 C u1 p0 c0 {8,S} {12,S} {13,S} -2 C u0 p0 c0 {8,D} {10,S} {11,S} -3 C u0 p0 c0 {4,B} {6,B} {15,S} -4 C u0 p0 c0 {3,B} {5,B} {16,S} -5 C u0 p0 c0 {4,B} {7,B} {17,S} -6 *3 C u0 p0 c0 {3,B} {9,B} {14,S} -7 C u0 p0 c0 {5,B} {9,B} {18,S} -8 *4 C u0 p0 c0 {1,S} {2,D} {9,S} -9 *2 C u0 p0 c0 {6,B} {7,B} {8,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *3 C u1 p0 c0 {1,S} {7,S} {13,S} +6 C u0 p0 c0 {1,S} {8,D} {14,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} -C9H9-6 +C9H9-5 multiplicity 2 -1 C u0 p0 c0 {7,D} {10,S} {11,S} -2 C u0 p0 c0 {3,D} {4,S} {13,S} -3 C u0 p0 c0 {2,D} {5,S} {12,S} -4 C u0 p0 c0 {2,S} {6,D} {14,S} -5 *3 C u1 p0 c0 {3,S} {9,S} {15,S} -6 C u0 p0 c0 {4,D} {9,S} {16,S} -7 *4 C u0 p0 c0 {1,D} {8,S} {9,S} -8 *1 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} -9 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} +3 *3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 *1 C u1 p0 c0 {2,S} {17,S} {18,S} +9 C u0 p0 c0 {2,D} {15,S} {16,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -C9H9-7 +C9H9-6 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {9,S} -2 C u0 p0 c0 {1,D} {10,S} {11,S} -3 C u0 p0 c0 {5,B} {6,B} {14,S} -4 C u0 p0 c0 {5,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {4,B} {16,S} -6 *3 C u0 p0 c0 {3,B} {8,B} {12,S} -7 C u0 p0 c0 {4,B} {8,B} {13,S} -8 *2 C u0 p0 c0 {6,B} {7,B} {9,S} -9 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} +4 *3 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {4,S} {8,D} {14,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {6,D} {7,S} {15,S} +9 C u0 p0 c0 {3,D} {17,S} {18,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} - -C6H9 -multiplicity 2 -1 *1 C u1 p0 c0 {3,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {4,D} {7,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {5,D} {11,S} -4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} -5 *6 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *5 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C9H9-2 +C9H9-7 multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {11,S} -2 C u0 p0 c0 {1,D} {4,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} -5 C u0 p0 c0 {3,D} {9,S} {14,S} -6 *4 C u0 p0 c0 {7,D} {9,S} {15,S} -7 *1 C u0 p0 c0 {6,D} {8,S} {9,S} -8 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -9 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -10 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -C9H9-3 +C6H9 multiplicity 2 -1 *1 C u1 p0 c0 {7,D} {10,S} -2 C u0 p0 c0 {3,B} {5,B} {12,S} -3 C u0 p0 c0 {2,B} {4,B} {13,S} -4 C u0 p0 c0 {3,B} {6,B} {15,S} -5 *3 C u0 p0 c0 {2,B} {8,B} {11,S} -6 C u0 p0 c0 {4,B} {8,B} {14,S} -7 *4 C u0 p0 c0 {1,D} {8,S} {9,S} -8 *2 C u0 p0 c0 {5,B} {6,B} {7,S} -9 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {5,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 *3 C u0 p0 c0 {3,D} {12,S} {13,S} +6 *1 C u1 p0 c0 {4,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C9H9-2 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *4 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *3 C u1 p0 c0 {1,S} {7,S} {13,S} +6 C u0 p0 c0 {1,S} {8,D} {14,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +C9H9-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} +4 *3 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {3,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} C10H9-11 multiplicity 2 -1 *1 C u1 p0 c0 {3,D} {10,S} -2 *3 C u0 p0 c0 {4,D} {11,S} {12,S} -3 *4 C u0 p0 c0 {1,D} {4,S} {13,S} -4 *2 C u0 p0 c0 {2,D} {3,S} {19,S} -5 C u0 p0 c0 {6,B} {8,B} {15,S} -6 C u0 p0 c0 {5,B} {7,B} {16,S} -7 C u0 p0 c0 {6,B} {9,B} {17,S} -8 C u0 p0 c0 {5,B} {10,B} {14,S} -9 C u0 p0 c0 {7,B} {10,B} {18,S} -10 C u0 p0 c0 {1,S} {8,B} {9,B} +1 C u0 p0 c0 {2,B} {3,B} {10,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *2 C u0 p0 c0 {8,S} {9,D} {16,S} +8 *4 C u0 p0 c0 {7,S} {10,D} {17,S} +9 *3 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,S} {8,D} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} C10H9-10 multiplicity 2 -1 C u0 p0 c0 {5,D} {11,S} {12,S} -2 C u0 p0 c0 {3,D} {4,S} {14,S} -3 C u0 p0 c0 {2,D} {6,S} {13,S} -4 C u0 p0 c0 {2,S} {7,D} {15,S} -5 C u0 p0 c0 {1,D} {9,S} {16,S} -6 *3 C u1 p0 c0 {3,S} {10,S} {17,S} -7 C u0 p0 c0 {4,D} {10,S} {18,S} -8 *4 C u0 p0 c0 {9,D} {10,S} {19,S} -9 *1 C u0 p0 c0 {5,S} {8,D} {10,S} -10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *4 C u0 p0 c0 {1,S} {2,D} {13,S} +4 *3 C u1 p0 c0 {1,S} {6,S} {11,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {4,S} {9,D} {14,S} +7 C u0 p0 c0 {5,D} {9,S} {16,S} +8 C u0 p0 c0 {2,S} {10,D} {17,S} +9 C u0 p0 c0 {6,D} {7,S} {15,S} +10 C u0 p0 c0 {8,D} {18,S} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} C7H9-4 multiplicity 2 @@ -588,24 +588,24 @@ multiplicity 2 C10H9-12 multiplicity 2 -1 *3 C u1 p0 c0 {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {5,B} {14,S} -3 C u0 p0 c0 {2,B} {4,B} {15,S} -4 C u0 p0 c0 {3,B} {6,B} {16,S} -5 C u0 p0 c0 {2,B} {8,B} {13,S} -6 C u0 p0 c0 {4,B} {8,B} {17,S} -7 *4 C u0 p0 c0 {9,D} {10,S} {18,S} -8 C u0 p0 c0 {5,B} {6,B} {9,S} -9 *1 C u0 p0 c0 {7,D} {8,S} {10,S} -10 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 *4 C u0 p0 c0 {1,S} {2,D} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {9,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 *3 C u1 p0 c0 {1,S} {18,S} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} C7H9-2 @@ -648,48 +648,48 @@ multiplicity 2 C10H11-8 multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {7,D} {12,S} -2 *6 C u0 p0 c0 {1,S} {5,D} {13,S} -3 C u0 p0 c0 {4,D} {6,S} {11,S} -4 C u0 p0 c0 {3,D} {8,S} {14,S} -5 *4 C u0 p0 c0 {2,D} {9,S} {17,S} -6 *3 C u1 p0 c0 {3,S} {10,S} {15,S} -7 *5 C u0 p0 c0 {1,D} {10,S} {16,S} -8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *1 C u0 p0 c0 {5,S} {10,S} {20,S} {21,S} -10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *3 C u1 p0 c0 {1,S} {8,S} {16,S} +5 *5 C u0 p0 c0 {1,S} {9,D} {17,S} +6 C u0 p0 c0 {2,S} {8,D} {15,S} +7 *4 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {6,D} {19,S} +9 *7 C u0 p0 c0 {5,D} {10,S} {20,S} +10 *6 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} C10H9-16 multiplicity 2 -1 *3 C u1 p0 c0 {7,D} {11,S} -2 C u0 p0 c0 {3,B} {5,B} {13,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {6,B} {15,S} -5 C u0 p0 c0 {2,B} {8,B} {12,S} -6 C u0 p0 c0 {4,B} {8,B} {16,S} -7 *2 C u0 p0 c0 {1,D} {9,S} {10,S} -8 C u0 p0 c0 {5,B} {6,B} {10,S} -9 *4 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} -10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,D} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 *3 C u1 p0 c0 {4,D} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {10,S} C10H11-3 @@ -790,25 +790,25 @@ multiplicity 2 C10H11-7 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {4,D} {18,S} -3 *7 C u0 p0 c0 {4,S} {7,D} {16,S} -4 *6 C u0 p0 c0 {2,D} {3,S} {17,S} -5 C u0 p0 c0 {6,S} {8,D} {15,S} -6 *3 C u0 p0 c0 {5,S} {9,D} {13,S} -7 *5 C u0 p0 c0 {3,D} {9,S} {14,S} -8 C u0 p0 c0 {5,D} {10,S} {19,S} -9 *2 C u0 p0 c0 {6,D} {7,S} {10,S} -10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *3 C u0 p0 c0 {2,D} {6,S} {14,S} +5 *5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {3,D} {4,S} {16,S} +7 *7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} @@ -838,90 +838,90 @@ multiplicity 2 C10H9-5 multiplicity 2 -1 *1 C u1 p0 c0 {9,D} {11,S} -2 *3 C u0 p0 c0 {3,D} {12,S} {13,S} -3 *2 C u0 p0 c0 {2,D} {9,S} {19,S} -4 C u0 p0 c0 {5,B} {7,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {16,S} -6 C u0 p0 c0 {5,B} {8,B} {17,S} -7 C u0 p0 c0 {4,B} {10,B} {14,S} -8 C u0 p0 c0 {6,B} {10,B} {18,S} -9 *4 C u0 p0 c0 {1,D} {3,S} {10,S} -10 C u0 p0 c0 {7,B} {8,B} {9,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,S} {10,D} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {2,S} {9,D} {16,S} +9 *3 C u0 p0 c0 {8,D} {17,S} {18,S} +10 *1 C u1 p0 c0 {2,D} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} C10H9-4 multiplicity 2 -1 *3 C u1 p0 c0 {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {5,B} {16,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {8,B} {13,S} -5 C u0 p0 c0 {2,B} {9,B} {15,S} -6 *4 C u0 p0 c0 {7,D} {8,S} {17,S} -7 *1 C u0 p0 c0 {6,D} {10,S} {18,S} -8 *6 C u0 p0 c0 {4,B} {6,S} {9,B} -9 *5 C u0 p0 c0 {5,B} {8,B} {10,S} -10 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {5,B} +3 *6 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *1 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {15,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {17,S} +7 C u0 p0 c0 {3,B} {9,B} {13,S} +8 C u0 p0 c0 {5,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {14,S} +10 *3 C u1 p0 c0 {1,S} {18,S} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {9,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} C10H9-7 multiplicity 2 -1 *1 C u1 p0 c0 {9,D} {11,S} -2 C u0 p0 c0 {3,D} {12,S} {13,S} -3 C u0 p0 c0 {2,D} {9,S} {19,S} -4 C u0 p0 c0 {5,B} {7,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {16,S} -6 C u0 p0 c0 {5,B} {8,B} {17,S} -7 *3 C u0 p0 c0 {4,B} {10,B} {14,S} -8 C u0 p0 c0 {6,B} {10,B} {18,S} -9 *4 C u0 p0 c0 {1,D} {3,S} {10,S} -10 *2 C u0 p0 c0 {7,B} {8,B} {9,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,S} {10,D} +3 *3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {2,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 *1 C u1 p0 c0 {2,D} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} C10H9-6 multiplicity 2 -1 *3 C u1 p0 c0 {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {5,B} {14,S} -3 C u0 p0 c0 {2,B} {4,B} {15,S} -4 C u0 p0 c0 {3,B} {6,B} {16,S} -5 C u0 p0 c0 {2,B} {8,B} {13,S} -6 C u0 p0 c0 {4,B} {8,B} {17,S} -7 *1 C u0 p0 c0 {9,D} {10,S} {18,S} -8 C u0 p0 c0 {5,B} {6,B} {9,S} -9 *4 C u0 p0 c0 {7,D} {8,S} {10,S} -10 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {2,D} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {9,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 *3 C u1 p0 c0 {1,S} {18,S} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} C10H11 @@ -950,25 +950,25 @@ multiplicity 2 C10H9-3 multiplicity 2 -1 *1 C u1 p0 c0 {3,D} {11,S} -2 *3 C u0 p0 c0 {6,D} {12,S} {13,S} -3 *4 C u0 p0 c0 {1,D} {9,S} {14,S} -4 C u0 p0 c0 {5,B} {7,B} {18,S} -5 C u0 p0 c0 {4,B} {8,B} {16,S} -6 *2 C u0 p0 c0 {2,D} {10,S} {19,S} -7 C u0 p0 c0 {4,B} {10,B} {17,S} -8 C u0 p0 c0 {5,B} {9,B} {15,S} -9 *6 C u0 p0 c0 {3,S} {8,B} {10,B} -10 *5 C u0 p0 c0 {6,S} {7,B} {9,B} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *6 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 *2 C u0 p0 c0 {1,S} {9,D} {15,S} +8 *4 C u0 p0 c0 {2,S} {10,D} {16,S} +9 *3 C u0 p0 c0 {7,D} {17,S} {18,S} +10 *1 C u1 p0 c0 {8,D} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} C10H9-2 multiplicity 2 @@ -1013,106 +1013,13290 @@ multiplicity 2 C10H9-9 multiplicity 2 -1 *1 C u1 p0 c0 {3,S} {4,D} -2 C u0 p0 c0 {3,D} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {2,D} {14,S} -4 *4 C u0 p0 c0 {1,D} {10,S} {13,S} -5 C u0 p0 c0 {6,B} {8,B} {16,S} -6 C u0 p0 c0 {5,B} {7,B} {17,S} -7 C u0 p0 c0 {6,B} {9,B} {18,S} -8 *3 C u0 p0 c0 {5,B} {10,B} {15,S} -9 C u0 p0 c0 {7,B} {10,B} {19,S} -10 *2 C u0 p0 c0 {4,S} {8,B} {9,B} +1 *2 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *3 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *4 C u0 p0 c0 {1,S} {10,D} {16,S} +8 C u0 p0 c0 {9,D} {10,S} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {7,D} {8,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {9,S} C10H7-2 multiplicity 2 -1 *3 C u1 p0 c0 {8,D} {11,S} -2 C u0 p0 c0 {3,B} {5,B} {13,S} -3 C u0 p0 c0 {2,B} {7,B} {12,S} -4 *5 C u0 p0 c0 {6,D} {8,S} {17,S} -5 C u0 p0 c0 {2,B} {9,B} {14,S} -6 *6 C u0 p0 c0 {4,D} {9,S} {15,S} -7 C u0 p0 c0 {3,B} {10,B} {16,S} -8 *2 C u0 p0 c0 {1,D} {4,S} {10,S} -9 *4 C u0 p0 c0 {5,B} {6,S} {10,B} -10 *1 C u0 p0 c0 {7,B} {8,S} {9,B} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,B} {3,S} {6,B} +2 *4 C u0 p0 c0 {1,B} {4,B} {5,S} +3 *2 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {2,B} {8,B} {13,S} +5 *6 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {1,B} {9,B} {15,S} +7 *5 C u0 p0 c0 {3,S} {5,D} {16,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {6,B} {8,B} {11,S} +10 *3 C u1 p0 c0 {3,D} {17,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {10,S} C7H9-5 multiplicity 2 -1 *1 C u1 p0 c0 {4,S} {10,S} {11,S} -2 *3 C u0 p0 c0 {3,D} {8,S} {9,S} -3 *2 C u0 p0 c0 {2,D} {5,S} {15,S} -4 *4 C u0 p0 c0 {1,S} {7,D} {16,S} -5 *5 C u0 p0 c0 {3,S} {6,D} {13,S} -6 *7 C u0 p0 c0 {5,D} {7,S} {12,S} -7 *6 C u0 p0 c0 {4,D} {6,S} {14,S} +1 *5 C u0 p0 c0 {2,D} {4,S} {9,S} +2 *7 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *6 C u0 p0 c0 {2,S} {5,D} {10,S} +4 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {12,S} +6 *1 C u1 p0 c0 {5,S} {15,S} {16,S} +7 *3 C u0 p0 c0 {4,D} {13,S} {14,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} C10H9-15 multiplicity 2 -1 *3 C u0 p0 c0 {2,T} {11,S} -2 *2 C u0 p0 c0 {1,T} {10,S} -3 C u0 p0 c0 {4,B} {6,B} {13,S} -4 C u0 p0 c0 {3,B} {5,B} {14,S} -5 C u0 p0 c0 {4,B} {7,B} {15,S} -6 C u0 p0 c0 {3,B} {9,B} {12,S} -7 C u0 p0 c0 {5,B} {9,B} {16,S} -8 *1 C u1 p0 c0 {9,S} {10,S} {17,S} -9 C u0 p0 c0 {6,B} {7,B} {8,S} -10 *4 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S} +1 *4 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *2 C u0 p0 c0 {1,S} {10,T} +10 *3 C u0 p0 c0 {9,T} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {10,S} C10H9-14 multiplicity 2 -1 *3 C u1 p0 c0 {7,D} {11,S} -2 C u0 p0 c0 {3,B} {5,B} {13,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {6,B} {15,S} -5 C u0 p0 c0 {2,B} {8,B} {12,S} -6 C u0 p0 c0 {4,B} {8,B} {16,S} -7 *2 C u0 p0 c0 {1,D} {9,S} {10,S} -8 C u0 p0 c0 {5,B} {6,B} {10,S} -9 *1 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} -10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,D} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 *3 C u1 p0 c0 {4,D} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {10,S} +C6H11 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {3,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H11-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 *3 C u1 p0 c0 {1,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H9-3 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u1 p0 c0 {1,S} {4,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 *3 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-5 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *5 C u0 p0 c0 {2,D} {4,S} {11,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {10,S} +5 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +6 *3 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *6 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *3 C u1 p0 c0 {1,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C7H11 +multiplicity 2 +1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *1 C u1 p0 c0 {2,S} {5,S} {15,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {14,S} +5 *4 C u0 p0 c0 {3,S} {7,D} {17,S} +6 *2 C u0 p0 c0 {4,D} {7,S} {16,S} +7 *5 C u0 p0 c0 {5,D} {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C7H11-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {2,S} {4,S} {16,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {17,S} +7 *5 C u0 p0 c0 {2,S} {6,D} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} + +C4H7O +multiplicity 2 +1 *1 O u1 p2 c0 {3,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {10,S} +5 *3 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C4H7O-2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *3 C u1 p0 c0 {2,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C6H7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,D} {7,S} +2 *5 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *4 C u0 p0 c0 {5,S} {6,D} {9,S} +4 *3 C u0 p0 c0 {1,D} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {2,D} {3,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C6H7-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {1,S} {6,D} {10,S} +4 *4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 *3 C u1 p0 c0 {1,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {3,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C7H9-7 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *7 C u0 p0 c0 {1,S} {4,D} {10,S} +3 *2 C u0 p0 c0 {1,S} {6,D} {11,S} +4 *6 C u0 p0 c0 {2,D} {5,S} {12,S} +5 *4 C u0 p0 c0 {4,S} {7,D} {13,S} +6 *3 C u0 p0 c0 {3,D} {14,S} {15,S} +7 *1 C u1 p0 c0 {5,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {6,D} {12,S} +4 *7 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *6 C u0 p0 c0 {4,D} {6,S} {13,S} +6 *4 C u0 p0 c0 {3,D} {5,S} {14,S} +7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C14H13 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *6 C u0 p0 c0 {1,S} {5,B} {7,B} +4 C u0 p0 c0 {5,B} {8,B} {9,B} +5 *4 C u0 p0 c0 {3,B} {4,B} {14,B} +6 *2 C u0 p0 c0 {2,S} {13,D} {19,S} +7 C u0 p0 c0 {3,B} {10,B} {20,S} +8 C u0 p0 c0 {4,B} {11,B} {22,S} +9 C u0 p0 c0 {4,B} {10,B} {23,S} +10 C u0 p0 c0 {7,B} {9,B} {21,S} +11 C u0 p0 c0 {8,B} {12,B} {24,S} +12 C u0 p0 c0 {11,B} {14,B} {25,S} +13 *3 C u0 p0 c0 {6,D} {26,S} {27,S} +14 *1 C u1 p0 c0 {5,B} {12,B} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {13,S} + +C14H13-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +4 *1 C u0 p0 c0 {1,S} {6,B} {9,B} +5 *6 C u0 p0 c0 {3,S} {6,B} {8,B} +6 *4 C u0 p0 c0 {4,B} {5,B} {7,B} +7 C u0 p0 c0 {6,B} {10,B} {11,B} +8 C u0 p0 c0 {5,B} {12,B} {20,S} +9 C u0 p0 c0 {4,B} {13,B} {25,S} +10 C u0 p0 c0 {7,B} {13,B} {22,S} +11 C u0 p0 c0 {7,B} {12,B} {23,S} +12 C u0 p0 c0 {8,B} {11,B} {21,S} +13 C u0 p0 c0 {9,B} {10,B} {24,S} +14 *3 C u1 p0 c0 {1,S} {26,S} {27,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {14,S} + +C14H13-3 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {13,S} {15,S} {16,S} +2 *6 C u0 p0 c0 {1,S} {3,B} {6,B} +3 *7 C u0 p0 c0 {2,B} {4,B} {5,B} +4 *5 C u0 p0 c0 {3,B} {9,B} {10,S} +5 C u0 p0 c0 {3,B} {7,B} {8,B} +6 C u0 p0 c0 {2,B} {12,B} {22,S} +7 C u0 p0 c0 {5,B} {11,B} {18,S} +8 C u0 p0 c0 {5,B} {12,B} {21,S} +9 C u0 p0 c0 {4,B} {11,B} {23,S} +10 *2 C u0 p0 c0 {4,S} {14,D} {17,S} +11 C u0 p0 c0 {7,B} {9,B} {19,S} +12 C u0 p0 c0 {6,B} {8,B} {20,S} +13 *1 C u1 p0 c0 {1,S} {24,S} {25,S} +14 *3 C u0 p0 c0 {10,D} {26,S} {27,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {14,S} + +C14H13-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {1,S} {6,B} {9,B} +5 *6 C u0 p0 c0 {3,S} {6,B} {8,B} +6 *7 C u0 p0 c0 {4,B} {5,B} {7,B} +7 C u0 p0 c0 {6,B} {10,B} {11,B} +8 C u0 p0 c0 {5,B} {13,B} {24,S} +9 C u0 p0 c0 {4,B} {12,B} {25,S} +10 C u0 p0 c0 {7,B} {12,B} {20,S} +11 C u0 p0 c0 {7,B} {13,B} {23,S} +12 C u0 p0 c0 {9,B} {10,B} {21,S} +13 C u0 p0 c0 {8,B} {11,B} {22,S} +14 *3 C u1 p0 c0 {1,S} {26,S} {27,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {14,S} + +C14H13-5 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +2 *7 C u0 p0 c0 {1,S} {3,B} {7,B} +3 *6 C u0 p0 c0 {2,B} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {8,B} {9,B} +5 *4 C u0 p0 c0 {3,B} {10,B} {13,S} +6 *2 C u0 p0 c0 {1,S} {14,D} {17,S} +7 C u0 p0 c0 {2,B} {11,B} {18,S} +8 C u0 p0 c0 {4,B} {11,B} {20,S} +9 C u0 p0 c0 {4,B} {12,B} {21,S} +10 C u0 p0 c0 {5,B} {12,B} {23,S} +11 C u0 p0 c0 {7,B} {8,B} {19,S} +12 C u0 p0 c0 {9,B} {10,B} {22,S} +13 *1 C u1 p0 c0 {5,S} {24,S} {25,S} +14 *3 C u0 p0 c0 {6,D} {26,S} {27,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {14,S} + +C14H13-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +4 *7 C u0 p0 c0 {2,S} {6,B} {8,B} +5 *4 C u0 p0 c0 {3,S} {6,B} {9,B} +6 *6 C u0 p0 c0 {4,B} {5,B} {7,B} +7 C u0 p0 c0 {6,B} {10,B} {11,B} +8 C u0 p0 c0 {4,B} {12,B} {20,S} +9 C u0 p0 c0 {5,B} {13,B} {25,S} +10 C u0 p0 c0 {7,B} {12,B} {22,S} +11 C u0 p0 c0 {7,B} {13,B} {23,S} +12 C u0 p0 c0 {8,B} {10,B} {21,S} +13 C u0 p0 c0 {9,B} {11,B} {24,S} +14 *3 C u1 p0 c0 {1,S} {26,S} {27,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {14,S} + +C5H7 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *3 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C5H7-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 *3 C u1 p0 c0 {1,S} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C6H9-7 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *1 C u1 p0 c0 {4,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C6H9-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *4 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *3 C u1 p0 c0 {1,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C7H13 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {17,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {18,S} +7 *3 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {21,S} +8 *3 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C8H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +8 *3 C u1 p0 c0 {2,S} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C8H13 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {3,S} {6,S} {15,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 *3 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 *3 C u1 p0 c0 {2,S} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {7,S} +6 *2 C u0 p0 c0 {3,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 *3 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 *3 C u1 p0 c0 {2,S} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C8H11 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {15,S} +5 *1 C u1 p0 c0 {3,S} {7,S} {16,S} +6 *3 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 *3 C u1 p0 c0 {1,S} {17,S} {18,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {8,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {19,S} +7 *3 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 *3 C u1 p0 c0 {2,S} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C7H13-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {18,S} +6 *3 C u0 p0 c0 {4,S} {5,D} {17,S} +7 *1 C u1 p0 c0 {3,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *3 C u1 p0 c0 {1,S} {6,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C8H15-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {21,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {22,S} +8 *3 C u0 p0 c0 {5,S} {7,D} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C8H15-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +8 *3 C u1 p0 c0 {2,S} {7,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C9H17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {9,S} {19,S} {20,S} {21,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +8 *2 C u0 p0 c0 {3,S} {9,D} {26,S} +9 *3 C u0 p0 c0 {6,S} {8,D} {25,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} + +C9H17-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +8 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} + +C9H15-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {3,S} {7,D} {21,S} +6 *1 C u1 p0 c0 {2,S} {8,S} {20,S} +7 *3 C u0 p0 c0 {4,S} {5,D} {19,S} +8 C u0 p0 c0 {6,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *3 C u1 p0 c0 {1,S} {6,S} {21,S} +8 C u0 p0 c0 {2,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {24,S} +8 *3 C u0 p0 c0 {5,S} {7,D} {23,S} +9 C u0 p0 c0 {6,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *3 C u1 p0 c0 {2,S} {7,S} {24,S} +9 C u0 p0 c0 {1,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C9H13-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {20,S} +6 *3 C u0 p0 c0 {4,S} {5,D} {19,S} +7 *1 C u1 p0 c0 {3,S} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *3 C u1 p0 c0 {1,S} {6,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {24,S} +8 *3 C u0 p0 c0 {5,S} {7,D} {23,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C10H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *3 C u1 p0 c0 {2,S} {7,S} {24,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C8H15-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *2 C u0 p0 c0 {2,S} {6,D} {21,S} +8 *1 C u1 p0 c0 {3,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C8H15-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C9H17-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {9,D} +8 *1 C u1 p0 c0 {2,S} {6,S} {25,S} +9 *2 C u0 p0 c0 {3,S} {7,D} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} + +C9H17-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *3 C u1 p0 c0 {2,S} {7,S} {8,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C10H19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {10,S} {15,S} {16,S} +4 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} +7 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +8 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +9 *3 C u0 p0 c0 {6,S} {7,S} {10,D} +10 *2 C u0 p0 c0 {3,S} {9,D} {29,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {10,S} + +C10H19-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {10,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {10,S} {27,S} {28,S} {29,S} +10 *3 C u1 p0 c0 {2,S} {8,S} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} + +C10H17-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *2 C u0 p0 c0 {2,S} {6,D} {24,S} +8 *1 C u1 p0 c0 {3,S} {9,S} {23,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +9 C u0 p0 c0 {2,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {10,S} +8 *3 C u0 p0 c0 {5,S} {6,S} {9,D} +9 *2 C u0 p0 c0 {3,S} {8,D} {27,S} +10 C u0 p0 c0 {7,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {9,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *3 C u1 p0 c0 {2,S} {7,S} {8,S} +10 C u0 p0 c0 {1,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C10H15-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *2 C u0 p0 c0 {2,S} {6,D} {23,S} +8 *1 C u1 p0 c0 {3,S} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C11H17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {9,D} +8 *1 C u1 p0 c0 {2,S} {6,S} {10,S} +9 *2 C u0 p0 c0 {3,S} {7,D} {27,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H17-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {9,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *3 C u1 p0 c0 {2,S} {7,S} {8,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} + +C8H13-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {15,S} +5 *3 C u0 p0 c0 {4,D} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 *1 C u1 p0 c0 {3,S} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 *3 C u1 p0 c0 {1,S} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {19,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {20,S} +7 *3 C u0 p0 c0 {6,D} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *3 C u1 p0 c0 {2,S} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {23,S} +8 *3 C u0 p0 c0 {7,D} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *3 C u1 p0 c0 {2,S} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H15-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {2,S} {7,S} {18,S} +5 *2 C u0 p0 c0 {3,S} {6,D} {17,S} +6 *3 C u0 p0 c0 {5,D} {8,S} {19,S} +7 C u0 p0 c0 {4,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 *3 C u1 p0 c0 {2,S} {8,S} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {7,S} +6 *2 C u0 p0 c0 {3,S} {8,D} {21,S} +7 C u0 p0 c0 {5,S} {10,D} {23,S} +8 *3 C u0 p0 c0 {6,D} {9,S} {22,S} +9 C u0 p0 c0 {8,S} {11,D} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 *3 C u1 p0 c0 {2,S} {9,S} {22,S} +9 C u0 p0 c0 {8,S} {11,D} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C10H13 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {17,S} +5 *3 C u0 p0 c0 {4,D} {7,S} {18,S} +6 *1 C u1 p0 c0 {3,S} {9,S} {19,S} +7 C u0 p0 c0 {5,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 *3 C u1 p0 c0 {1,S} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {10,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {21,S} +7 *3 C u0 p0 c0 {6,D} {8,S} {22,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {5,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 *3 C u1 p0 c0 {2,S} {8,S} {22,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C9H15-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {7,S} +6 *2 C u0 p0 c0 {2,S} {5,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 *1 C u1 p0 c0 {3,S} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *3 C u1 p0 c0 {1,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 *3 C u0 p0 c0 {4,S} {8,D} {9,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {23,S} +8 *2 C u0 p0 c0 {3,S} {6,D} {24,S} +9 C u0 p0 c0 {6,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {2,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +8 *3 C u0 p0 c0 {6,S} {9,D} {10,S} +9 *2 C u0 p0 c0 {3,S} {8,D} {27,S} +10 C u0 p0 c0 {8,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H17-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {8,S} +6 *2 C u0 p0 c0 {2,S} {5,D} {22,S} +7 *1 C u1 p0 c0 {3,S} {9,S} {21,S} +8 C u0 p0 c0 {5,S} {11,D} {24,S} +9 C u0 p0 c0 {7,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *3 C u1 p0 c0 {1,S} {6,S} {9,S} +8 C u0 p0 c0 {2,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +7 *3 C u0 p0 c0 {5,S} {8,D} {10,S} +8 *2 C u0 p0 c0 {3,S} {7,D} {25,S} +9 C u0 p0 c0 {6,S} {12,D} {26,S} +10 C u0 p0 c0 {7,S} {11,D} {27,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *3 C u1 p0 c0 {2,S} {7,S} {10,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {8,S} {12,D} {27,S} +11 C u0 p0 c0 {9,D} {30,S} {31,S} +12 C u0 p0 c0 {10,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} + +C11H15-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {7,S} +6 *2 C u0 p0 c0 {2,S} {5,D} {21,S} +7 C u0 p0 c0 {5,S} {9,D} {23,S} +8 *1 C u1 p0 c0 {3,S} {10,S} {22,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *3 C u1 p0 c0 {1,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 *3 C u0 p0 c0 {4,S} {8,D} {9,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {11,S} +8 *2 C u0 p0 c0 {3,S} {6,D} {25,S} +9 C u0 p0 c0 {6,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *3 C u1 p0 c0 {2,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C8H11-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {15,S} +5 *3 C u0 p0 c0 {4,D} {7,S} {18,S} +6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C8H11-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 *3 C u1 p0 c0 {1,S} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {19,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {20,S} +7 *3 C u0 p0 c0 {6,D} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *3 C u1 p0 c0 {2,S} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {23,S} +8 *3 C u0 p0 c0 {7,D} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *3 C u1 p0 c0 {2,S} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H13-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {3,S} {6,S} {18,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {17,S} +6 C u0 p0 c0 {4,S} {8,D} {19,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 *3 C u1 p0 c0 {2,S} {9,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {7,S} +6 *2 C u0 p0 c0 {3,S} {8,D} {21,S} +7 C u0 p0 c0 {5,S} {9,D} {22,S} +8 *3 C u0 p0 c0 {6,D} {10,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {9,D} {22,S} +8 *3 C u1 p0 c0 {2,S} {10,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C10H11-9 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {17,S} +5 *1 C u1 p0 c0 {3,S} {7,S} {18,S} +6 *3 C u0 p0 c0 {4,D} {8,S} {19,S} +7 C u0 p0 c0 {5,S} {10,T} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-10 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 *3 C u1 p0 c0 {1,S} {8,S} {19,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {21,S} +10 C u0 p0 c0 {8,T} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C11H13 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {8,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {21,S} +7 *3 C u0 p0 c0 {6,D} {9,S} {22,S} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C11H13-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 *3 C u1 p0 c0 {2,S} {9,S} {22,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C9H13-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {8,S} +6 *2 C u0 p0 c0 {2,S} {5,D} {19,S} +7 *1 C u1 p0 c0 {3,S} {20,S} {21,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *3 C u1 p0 c0 {1,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C10H15-9 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *3 C u0 p0 c0 {5,S} {8,D} {9,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {23,S} +8 *2 C u0 p0 c0 {3,S} {6,D} {24,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {2,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C11H17-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +8 *3 C u0 p0 c0 {6,S} {9,D} {10,S} +9 *2 C u0 p0 c0 {3,S} {8,D} {27,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {10,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} + +C11H15-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {10,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {22,S} +7 *1 C u1 p0 c0 {2,S} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {5,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {7,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *3 C u1 p0 c0 {1,S} {6,S} {10,S} +8 C u0 p0 c0 {2,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +7 *3 C u0 p0 c0 {5,S} {8,D} {11,S} +8 *2 C u0 p0 c0 {3,S} {7,D} {25,S} +9 C u0 p0 c0 {6,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *3 C u1 p0 c0 {2,S} {7,S} {11,S} +9 C u0 p0 c0 {1,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C11H13-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {8,S} +6 *2 C u0 p0 c0 {2,S} {5,D} {21,S} +7 *1 C u1 p0 c0 {3,S} {9,S} {22,S} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C11H13-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *3 C u1 p0 c0 {1,S} {6,S} {9,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {24,S} +11 C u0 p0 c0 {9,T} {23,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} + +C12H15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +7 *3 C u0 p0 c0 {5,S} {8,D} {10,S} +8 *2 C u0 p0 c0 {3,S} {7,D} {25,S} +9 C u0 p0 c0 {6,S} {11,T} +10 C u0 p0 c0 {7,S} {12,T} +11 C u0 p0 c0 {9,T} {26,S} +12 C u0 p0 c0 {10,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C12H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *3 C u1 p0 c0 {2,S} {7,S} {10,S} +9 C u0 p0 c0 {1,S} {11,T} +10 C u0 p0 c0 {8,S} {12,T} +11 C u0 p0 c0 {9,T} {26,S} +12 C u0 p0 c0 {10,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C4H7 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +4 *3 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H7-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *3 C u1 p0 c0 {1,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H9 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +5 *3 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H9-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {2,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-3 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {15,S} +6 *3 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H11-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 *3 C u1 p0 c0 {2,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H11-3 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 *3 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 *3 C u1 p0 c0 {2,S} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C6H7-3 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {10,S} +4 *3 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +C6H7-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +C7H9-9 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {6,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *3 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H9-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {2,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C5H9-3 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {12,S} +5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H9-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C6H11-5 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *3 C u0 p0 c0 {3,S} {5,D} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} + +C6H11-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C7H13-5 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {19,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C7H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C7H11-5 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {13,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {15,S} +5 *3 C u0 p0 c0 {2,S} {3,D} {14,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {15,S} +6 C u0 p0 c0 {2,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-5 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *3 C u0 p0 c0 {3,S} {5,D} {18,S} +7 C u0 p0 c0 {4,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C7H9-11 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {13,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {14,S} +5 *1 C u1 p0 c0 {1,S} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H9-12 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {15,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-5 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {18,S} +6 *3 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C8H11-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C6H11-7 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {15,S} +6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H11-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *3 C u1 p0 c0 {1,S} {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C7H13-7 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {4,S} {19,S} +7 *2 C u0 p0 c0 {1,S} {5,D} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C7H13-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *3 C u1 p0 c0 {2,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C8H15-7 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {8,D} +8 *2 C u0 p0 c0 {1,S} {7,D} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {8,S} + +C8H15-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *3 C u1 p0 c0 {2,S} {6,S} {7,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C8H13-7 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {18,S} +6 *1 C u1 p0 c0 {1,S} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *3 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {2,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-9 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *3 C u0 p0 c0 {2,S} {4,S} {7,D} +7 *2 C u0 p0 c0 {1,S} {6,D} {21,S} +8 C u0 p0 c0 {5,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *3 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C8H11-7 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {17,S} +6 *1 C u1 p0 c0 {1,S} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *3 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C9H13-9 +multiplicity 2 +1 *4 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {4,S} {8,S} +7 *2 C u0 p0 c0 {1,S} {5,D} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *3 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C6H9-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-10 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {1,S} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C7H11-7 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {14,S} +5 *3 C u0 p0 c0 {4,D} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {2,S} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-9 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *3 C u0 p0 c0 {5,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *3 C u1 p0 c0 {2,S} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H11-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *3 C u0 p0 c0 {3,D} {6,S} {13,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {4,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C8H11-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {2,S} {6,S} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,S} {8,D} {15,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C9H13-11 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {3,S} {9,D} {18,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 *3 C u1 p0 c0 {2,S} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {9,D} {18,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C8H9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {11,S} +3 *3 C u0 p0 c0 {2,D} {5,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {7,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C8H9-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C9H11-5 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {8,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *3 C u0 p0 c0 {4,D} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {2,S} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C7H11-9 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 *1 C u1 p0 c0 {1,S} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-10 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-11 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {2,S} {6,D} {7,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {17,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {18,S} +7 C u0 p0 c0 {4,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-11 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {8,S} +7 *2 C u0 p0 c0 {1,S} {6,D} {21,S} +8 C u0 p0 c0 {6,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H13-13 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {16,S} +5 *1 C u1 p0 c0 {1,S} {7,S} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {18,S} +7 C u0 p0 c0 {5,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-14 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-11 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +5 *3 C u0 p0 c0 {3,S} {6,D} {8,S} +6 *2 C u0 p0 c0 {1,S} {5,D} {19,S} +7 C u0 p0 c0 {4,S} {10,D} {20,S} +8 C u0 p0 c0 {5,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {22,S} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C9H11-7 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} +5 C u0 p0 c0 {3,S} {7,D} {17,S} +6 *1 C u1 p0 c0 {1,S} {8,S} {16,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-5 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {2,S} {6,D} {7,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {19,S} +7 C u0 p0 c0 {4,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C6H7-5 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *3 C u0 p0 c0 {2,D} {5,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} + +C6H7-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {1,S} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +C7H9-13 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {14,S} +5 *3 C u0 p0 c0 {4,D} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H9-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {2,S} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-11 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *3 C u0 p0 c0 {5,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *3 C u1 p0 c0 {2,S} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H9-3 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *1 C u1 p0 c0 {1,S} {4,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C8H9-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 *3 C u1 p0 c0 {2,S} {7,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C9H11-9 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 *3 C u0 p0 c0 {4,D} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 *3 C u1 p0 c0 {2,S} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C8H7 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {12,S} +4 *3 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {14,S} +8 C u0 p0 c0 {6,T} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C8H7-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {2,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {14,S} +8 C u0 p0 c0 {6,T} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C9H9-13 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {6,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *3 C u0 p0 c0 {4,D} {7,S} {16,S} +6 C u0 p0 c0 {3,S} {9,T} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 C u0 p0 c0 {6,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {2,S} {7,S} {16,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {18,S} +9 C u0 p0 c0 {7,T} {17,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +C7H9-15 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {13,S} +5 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H9-16 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} + +C8H11-13 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {2,S} {6,D} {7,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {17,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {18,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C9H13-15 +multiplicity 2 +1 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {8,S} +7 *2 C u0 p0 c0 {1,S} {6,D} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C9H11-11 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *1 C u1 p0 c0 {1,S} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-12 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {8,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-7 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +5 *3 C u0 p0 c0 {3,S} {6,D} {9,S} +6 *2 C u0 p0 c0 {1,S} {5,D} {19,S} +7 C u0 p0 c0 {4,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {9,S} +7 C u0 p0 c0 {1,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C9H9-15 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *1 C u1 p0 c0 {1,S} {7,S} {16,S} +6 C u0 p0 c0 {3,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-16 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {18,S} +9 C u0 p0 c0 {7,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +C10H11-11 +multiplicity 2 +1 *4 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +5 *3 C u0 p0 c0 {3,S} {6,D} {8,S} +6 *2 C u0 p0 c0 {1,S} {5,D} {19,S} +7 C u0 p0 c0 {4,S} {10,T} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {21,S} +10 C u0 p0 c0 {8,T} {20,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C5H9-5 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H9-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 *3 C u1 p0 c0 {1,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {14,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {15,S} +6 *3 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H11-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 *3 C u1 p0 c0 {2,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {18,S} +7 *3 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H11-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {13,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 *3 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 *3 C u1 p0 c0 {2,S} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 *3 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 *3 C u1 p0 c0 {2,S} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C7H9-17 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {13,S} +5 *3 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H9-18 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {1,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {7,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {16,S} +6 *3 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 *3 C u1 p0 c0 {2,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C6H11-11 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {14,S} +6 *1 C u1 p0 c0 {2,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H11-12 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *3 C u1 p0 c0 {1,S} {5,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C7H13-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {18,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {19,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C7H13-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C8H15-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *2 C u0 p0 c0 {2,S} {8,D} {22,S} +8 *3 C u0 p0 c0 {5,S} {7,D} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C8H15-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +8 *3 C u1 p0 c0 {2,S} {7,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C8H13-15 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {18,S} +5 *1 C u1 p0 c0 {2,S} {7,S} {16,S} +6 *3 C u0 p0 c0 {3,S} {4,D} {17,S} +7 C u0 p0 c0 {5,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-16 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *3 C u1 p0 c0 {1,S} {5,S} {18,S} +7 C u0 p0 c0 {2,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {21,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {20,S} +8 C u0 p0 c0 {5,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {21,S} +8 C u0 p0 c0 {1,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C8H11-17 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {17,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {16,S} +6 *1 C u1 p0 c0 {2,S} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-18 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *3 C u1 p0 c0 {1,S} {5,S} {18,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {21,S} +7 *3 C u0 p0 c0 {4,S} {6,D} {20,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C9H13-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C7H13-13 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {18,S} +7 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-14 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C8H15-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 *3 C u0 p0 c0 {3,S} {4,S} {8,D} +7 *1 C u1 p0 c0 {1,S} {5,S} {22,S} +8 *2 C u0 p0 c0 {2,S} {6,D} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C8H15-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *3 C u1 p0 c0 {2,S} {6,S} {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C9H17-5 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {8,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +7 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +8 *3 C u0 p0 c0 {5,S} {6,S} {9,D} +9 *2 C u0 p0 c0 {2,S} {8,D} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {9,S} + +C9H17-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *3 C u1 p0 c0 {2,S} {7,S} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C9H15-15 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {21,S} +7 *1 C u1 p0 c0 {2,S} {8,S} {20,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-16 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +3 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +6 *1 C u1 p0 c0 {1,S} {4,S} {9,S} +7 *3 C u0 p0 c0 {3,S} {5,S} {8,D} +8 *2 C u0 p0 c0 {2,S} {7,D} {24,S} +9 C u0 p0 c0 {6,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C9H13-19 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {20,S} +7 *1 C u1 p0 c0 {2,S} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-20 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C10H15-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 *3 C u0 p0 c0 {3,S} {4,S} {8,D} +7 *1 C u1 p0 c0 {1,S} {5,S} {9,S} +8 *2 C u0 p0 c0 {2,S} {6,D} {24,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C7H11-13 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *3 C u0 p0 c0 {3,D} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {7,D} {14,S} +6 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-14 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {1,S} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {16,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {17,S} +6 *3 C u0 p0 c0 {5,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *3 C u1 p0 c0 {2,S} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *3 C u0 p0 c0 {6,D} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *3 C u1 p0 c0 {2,S} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H13-21 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {14,S} +5 *3 C u0 p0 c0 {4,D} {7,S} {16,S} +6 C u0 p0 c0 {3,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {2,S} {7,S} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {18,S} +6 C u0 p0 c0 {4,S} {9,D} {20,S} +7 *3 C u0 p0 c0 {5,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {10,D} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 *3 C u1 p0 c0 {2,S} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {10,D} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C9H11-13 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {14,S} +4 *3 C u0 p0 c0 {3,D} {6,S} {16,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +6 C u0 p0 c0 {4,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-14 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {1,S} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {9,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {18,S} +6 *3 C u0 p0 c0 {5,D} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {4,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *3 C u1 p0 c0 {2,S} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C8H13-19 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {6,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 *1 C u1 p0 c0 {2,S} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-20 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *3 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-19 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 *3 C u0 p0 c0 {3,S} {7,D} {8,S} +6 *1 C u1 p0 c0 {1,S} {4,S} {20,S} +7 *2 C u0 p0 c0 {2,S} {5,D} {21,S} +8 C u0 p0 c0 {5,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *3 C u0 p0 c0 {5,S} {8,D} {9,S} +8 *2 C u0 p0 c0 {2,S} {7,D} {24,S} +9 C u0 p0 c0 {7,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {2,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H15-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {7,S} +5 *2 C u0 p0 c0 {2,S} {4,D} {19,S} +6 *1 C u1 p0 c0 {1,S} {8,S} {18,S} +7 C u0 p0 c0 {4,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-18 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *3 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,D} {20,S} +8 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {22,S} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C11H17-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {9,S} +7 *2 C u0 p0 c0 {2,S} {6,D} {22,S} +8 C u0 p0 c0 {5,S} {10,D} {24,S} +9 C u0 p0 c0 {6,S} {11,D} {23,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {9,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C10H13-11 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {6,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {18,S} +6 C u0 p0 c0 {4,S} {8,D} {20,S} +7 *1 C u1 p0 c0 {2,S} {9,S} {19,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-12 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *3 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *3 C u0 p0 c0 {4,S} {7,D} {8,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {10,S} +7 *2 C u0 p0 c0 {2,S} {5,D} {22,S} +8 C u0 p0 c0 {5,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C7H9-19 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *3 C u0 p0 c0 {3,D} {6,S} {14,S} +5 *1 C u1 p0 c0 {2,S} {13,S} {15,S} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H9-20 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 *3 C u1 p0 c0 {1,S} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-19 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {16,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {17,S} +6 *3 C u0 p0 c0 {5,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *3 C u1 p0 c0 {2,S} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-23 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *3 C u0 p0 c0 {6,D} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *3 C u1 p0 c0 {2,S} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H11-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {14,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {15,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 *3 C u0 p0 c0 {4,D} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 *3 C u1 p0 c0 {2,S} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {18,S} +6 C u0 p0 c0 {4,S} {8,D} {19,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 *3 C u1 p0 c0 {2,S} {9,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C9H9-17 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {14,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {15,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-18 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {1,S} {7,S} {16,S} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H11-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {7,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {18,S} +6 *3 C u0 p0 c0 {5,D} {8,S} {19,S} +7 C u0 p0 c0 {4,S} {10,T} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *3 C u1 p0 c0 {2,S} {8,S} {19,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {21,S} +10 C u0 p0 c0 {8,T} {20,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C8H11-21 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {7,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {16,S} +6 *1 C u1 p0 c0 {2,S} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H11-22 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *3 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C9H13-25 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 *3 C u0 p0 c0 {3,S} {7,D} {8,S} +6 *1 C u1 p0 c0 {1,S} {4,S} {20,S} +7 *2 C u0 p0 c0 {2,S} {5,D} {21,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C10H15-19 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *3 C u0 p0 c0 {5,S} {8,D} {9,S} +8 *2 C u0 p0 c0 {2,S} {7,D} {24,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {2,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C10H13-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {9,S} +5 *2 C u0 p0 c0 {2,S} {4,D} {18,S} +6 *1 C u1 p0 c0 {1,S} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {4,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-16 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *3 C u1 p0 c0 {1,S} {5,S} {9,S} +7 C u0 p0 c0 {2,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {10,S} +7 *2 C u0 p0 c0 {2,S} {6,D} {22,S} +8 C u0 p0 c0 {5,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {10,S} +8 C u0 p0 c0 {1,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C10H11-15 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {7,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {18,S} +6 *1 C u1 p0 c0 {2,S} {8,S} {19,S} +7 C u0 p0 c0 {4,S} {10,T} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-16 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *3 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-5 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {9,S} +7 *2 C u0 p0 c0 {2,S} {6,D} {22,S} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {6,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C11H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {9,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C7H11-15 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {1,S} {6,D} {15,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {13,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {14,S} +6 *4 C u0 p0 c0 {3,D} {4,S} {16,S} +7 *3 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {16,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 *3 C u1 p0 c0 {2,S} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-21 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {7,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {18,S} +6 *2 C u0 p0 c0 {1,S} {8,D} {17,S} +7 *4 C u0 p0 c0 {4,S} {5,D} {19,S} +8 *3 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {19,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 *3 C u1 p0 c0 {2,S} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H11-23 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {12,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +4 *4 C u0 p0 c0 {2,D} {5,S} {15,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {13,S} +6 C u0 p0 c0 {5,S} {8,D} {14,S} +7 *3 C u0 p0 c0 {3,D} {16,S} {17,S} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C8H11-24 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {2,S} {5,D} {15,S} +5 *6 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {2,S} {8,D} {14,S} +7 *3 C u1 p0 c0 {1,S} {16,S} {17,S} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C9H13-27 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {16,S} +5 *2 C u0 p0 c0 {1,S} {8,D} {15,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {17,S} +7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 *3 C u0 p0 c0 {5,D} {19,S} {20,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 *6 C u0 p0 c0 {3,S} {5,D} {16,S} +8 *3 C u1 p0 c0 {2,S} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C8H9-5 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {12,S} +3 *2 C u0 p0 c0 {1,S} {6,D} {11,S} +4 *4 C u0 p0 c0 {2,D} {5,S} {13,S} +5 *1 C u1 p0 c0 {4,S} {7,S} {14,S} +6 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C8H9-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {2,S} {5,D} {14,S} +5 *6 C u0 p0 c0 {3,S} {4,D} {13,S} +6 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C9H11-17 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {8,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {16,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {15,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {17,S} +7 *3 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 *3 C u1 p0 c0 {2,S} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C7H11-17 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {13,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {15,S} +5 *3 C u0 p0 c0 {2,S} {3,D} {14,S} +6 *4 C u0 p0 c0 {4,D} {7,S} {16,S} +7 *1 C u1 p0 c0 {6,S} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-18 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {16,S} +6 *6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 *4 C u0 p0 c0 {3,S} {6,D} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} + +C8H13-23 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {19,S} +5 *6 C u0 p0 c0 {1,S} {8,D} {20,S} +6 *3 C u0 p0 c0 {2,S} {4,D} {17,S} +7 *1 C u1 p0 c0 {3,S} {8,S} {18,S} +8 *4 C u0 p0 c0 {5,D} {7,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} + +C8H13-24 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *3 C u1 p0 c0 {1,S} {5,S} {19,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {21,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} + +C9H15-21 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *6 C u0 p0 c0 {1,S} {9,D} {23,S} +8 *3 C u0 p0 c0 {4,S} {6,D} {22,S} +9 *4 C u0 p0 c0 {5,S} {7,D} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} + +C9H15-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {9,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {22,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {24,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {23,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} + +C9H13-29 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {16,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {17,S} +5 *3 C u0 p0 c0 {2,S} {3,D} {15,S} +6 *4 C u0 p0 c0 {4,D} {7,S} {20,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-30 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {2,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-21 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {20,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *3 C u0 p0 c0 {3,S} {5,D} {19,S} +8 *4 C u0 p0 c0 {4,S} {6,D} {23,S} +9 C u0 p0 c0 {4,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {20,S} +7 *4 C u0 p0 c0 {1,S} {9,D} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {22,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C9H11-19 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {15,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {17,S} +5 *3 C u0 p0 c0 {2,S} {3,D} {16,S} +6 *4 C u0 p0 c0 {4,D} {7,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-20 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {19,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-17 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {20,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *3 C u0 p0 c0 {3,S} {5,D} {19,S} +8 *4 C u0 p0 c0 {4,S} {6,D} {22,S} +9 C u0 p0 c0 {4,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {20,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C8H13-25 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {17,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {19,S} +8 *1 C u1 p0 c0 {7,S} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H13-26 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *3 C u1 p0 c0 {1,S} {4,S} {5,S} +7 *6 C u0 p0 c0 {2,S} {8,D} {20,S} +8 *4 C u0 p0 c0 {3,S} {7,D} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} + +C9H15-23 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {22,S} +7 *6 C u0 p0 c0 {1,S} {9,D} {23,S} +8 *1 C u1 p0 c0 {4,S} {9,S} {21,S} +9 *4 C u0 p0 c0 {7,D} {8,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} + +C9H15-24 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {24,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {23,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} + +C10H17-13 +multiplicity 2 +1 *5 C u0 p0 c0 {8,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {8,D} +7 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +8 *2 C u0 p0 c0 {1,S} {6,D} {25,S} +9 *6 C u0 p0 c0 {1,S} {10,D} {26,S} +10 *4 C u0 p0 c0 {7,S} {9,D} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} + +C10H17-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {10,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *3 C u1 p0 c0 {2,S} {6,S} {7,S} +9 *4 C u0 p0 c0 {1,S} {10,D} {27,S} +10 *6 C u0 p0 c0 {3,S} {9,D} {26,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} + +C10H15-23 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {19,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {22,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {21,S} +9 C u0 p0 c0 {8,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-24 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *3 C u1 p0 c0 {1,S} {4,S} {5,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {2,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-11 +multiplicity 2 +1 *5 C u0 p0 c0 {7,S} {8,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {4,S} {9,S} {10,S} +7 *2 C u0 p0 c0 {1,S} {5,D} {23,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} +9 *4 C u0 p0 c0 {6,S} {8,D} {26,S} +10 C u0 p0 c0 {6,S} {11,D} {25,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {10,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *3 C u1 p0 c0 {2,S} {5,S} {6,S} +8 *4 C u0 p0 c0 {1,S} {10,D} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {25,S} +10 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C10H13-19 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {19,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {22,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-20 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *3 C u1 p0 c0 {1,S} {4,S} {5,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-13 +multiplicity 2 +1 *5 C u0 p0 c0 {7,S} {8,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 *3 C u0 p0 c0 {2,S} {3,S} {7,D} +6 *1 C u1 p0 c0 {4,S} {9,S} {10,S} +7 *2 C u0 p0 c0 {1,S} {5,D} {23,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} +9 *4 C u0 p0 c0 {6,S} {8,D} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {8,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *3 C u1 p0 c0 {2,S} {5,S} {6,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C8H11-25 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *3 C u0 p0 c0 {2,D} {6,S} {13,S} +5 *4 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,S} {8,D} {14,S} +7 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C8H11-26 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {7,S} {15,S} +5 *6 C u0 p0 c0 {2,S} {6,D} {14,S} +6 *4 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {4,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C9H13-31 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {15,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {17,S} +5 *1 C u1 p0 c0 {2,S} {6,S} {16,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {19,S} +7 *3 C u0 p0 c0 {3,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-32 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *4 C u0 p0 c0 {2,S} {7,D} {19,S} +6 *3 C u1 p0 c0 {1,S} {8,S} {18,S} +7 *6 C u0 p0 c0 {3,S} {5,D} {17,S} +8 C u0 p0 c0 {6,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-25 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {7,S} +5 *2 C u0 p0 c0 {1,S} {8,D} {19,S} +6 *6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *4 C u0 p0 c0 {4,S} {6,D} {23,S} +8 *3 C u0 p0 c0 {5,D} {9,S} {21,S} +9 C u0 p0 c0 {8,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *4 C u0 p0 c0 {1,S} {8,D} {22,S} +7 *3 C u1 p0 c0 {2,S} {9,S} {21,S} +8 *6 C u0 p0 c0 {3,S} {6,D} {20,S} +9 C u0 p0 c0 {7,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H13-21 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {13,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 *3 C u0 p0 c0 {2,D} {7,S} {16,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {17,S} +6 *1 C u1 p0 c0 {5,S} {8,S} {15,S} +7 C u0 p0 c0 {4,S} {9,D} {18,S} +8 C u0 p0 c0 {6,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {20,S} {21,S} +10 C u0 p0 c0 {8,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +C10H13-22 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 *3 C u1 p0 c0 {1,S} {8,S} {16,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {17,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {2,S} {9,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} + +C11H15-15 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {8,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {17,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {20,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {19,S} +8 C u0 p0 c0 {3,S} {10,D} {22,S} +9 C u0 p0 c0 {7,S} {11,D} {21,S} +10 C u0 p0 c0 {8,D} {23,S} {24,S} +11 C u0 p0 c0 {9,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C11H15-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {1,S} {8,D} {20,S} +6 *3 C u1 p0 c0 {2,S} {9,S} {19,S} +7 C u0 p0 c0 {1,S} {10,D} {21,S} +8 *6 C u0 p0 c0 {3,S} {5,D} {18,S} +9 C u0 p0 c0 {6,S} {11,D} {22,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {9,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C10H11-17 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {13,S} +4 *3 C u0 p0 c0 {3,D} {6,S} {15,S} +5 *4 C u0 p0 c0 {2,D} {7,S} {17,S} +6 C u0 p0 c0 {4,S} {8,D} {16,S} +7 *1 C u1 p0 c0 {5,S} {9,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C10H11-18 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 *3 C u1 p0 c0 {1,S} {7,S} {16,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {17,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {4,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {19,S} {20,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C11H13-7 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {7,D} {17,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +6 *4 C u0 p0 c0 {3,S} {5,D} {20,S} +7 *3 C u0 p0 c0 {4,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {3,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {1,S} {7,D} {20,S} +6 *3 C u1 p0 c0 {2,S} {8,S} {19,S} +7 *6 C u0 p0 c0 {3,S} {5,D} {18,S} +8 C u0 p0 c0 {6,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C9H13-33 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {18,S} +7 *4 C u0 p0 c0 {5,D} {8,S} {17,S} +8 *1 C u1 p0 c0 {7,S} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C9H13-34 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {8,S} +6 *6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 *4 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {5,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-27 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {2,S} {5,D} {9,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {20,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *1 C u1 p0 c0 {3,S} {8,S} {19,S} +8 *4 C u0 p0 c0 {6,D} {7,S} {23,S} +9 C u0 p0 c0 {4,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C10H15-28 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *3 C u1 p0 c0 {1,S} {5,S} {9,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {6,S} {10,D} {23,S} +10 C u0 p0 c0 {9,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-13 +multiplicity 2 +1 *5 C u0 p0 c0 {7,S} {8,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {10,S} +7 *2 C u0 p0 c0 {1,S} {6,D} {23,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} +9 *4 C u0 p0 c0 {5,S} {8,D} {25,S} +10 C u0 p0 c0 {6,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {10,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +10 C u0 p0 c0 {7,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H15-17 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {17,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +6 *4 C u0 p0 c0 {5,D} {8,S} {20,S} +7 C u0 p0 c0 {3,S} {10,D} {22,S} +8 *1 C u1 p0 c0 {6,S} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {11,D} {21,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {9,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C11H15-18 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {9,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {2,S} {10,D} {21,S} +9 C u0 p0 c0 {5,S} {11,D} {22,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C12H17-5 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {10,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {21,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *4 C u0 p0 c0 {5,S} {7,D} {24,S} +9 C u0 p0 c0 {5,S} {11,D} {23,S} +10 C u0 p0 c0 {4,S} {12,D} {25,S} +11 C u0 p0 c0 {9,D} {26,S} {27,S} +12 C u0 p0 c0 {10,D} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C12H17-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {13,S} +3 *5 C u0 p0 c0 {2,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {10,S} +7 *4 C u0 p0 c0 {1,S} {9,D} {24,S} +8 C u0 p0 c0 {1,S} {11,D} {23,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +10 C u0 p0 c0 {6,S} {12,D} {25,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {10,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C11H13-9 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {17,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {18,S} +6 C u0 p0 c0 {3,S} {9,D} {19,S} +7 *4 C u0 p0 c0 {5,D} {8,S} {20,S} +8 *1 C u1 p0 c0 {7,S} {10,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-10 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {8,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {5,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-3 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 *3 C u0 p0 c0 {2,S} {6,D} {9,S} +5 *1 C u1 p0 c0 {3,S} {8,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {21,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *4 C u0 p0 c0 {5,S} {7,D} {23,S} +9 C u0 p0 c0 {4,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {13,S} +3 *5 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {9,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +9 C u0 p0 c0 {6,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C8H9-7 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {12,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {13,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {14,S} +6 *1 C u1 p0 c0 {4,S} {15,S} {16,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C8H9-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {2,S} {5,D} {14,S} +5 *4 C u0 p0 c0 {3,S} {4,D} {15,S} +6 *3 C u1 p0 c0 {1,S} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C9H11-21 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 *6 C u0 p0 c0 {1,S} {6,D} {17,S} +4 *2 C u0 p0 c0 {1,S} {7,D} {15,S} +5 *1 C u1 p0 c0 {2,S} {6,S} {16,S} +6 *4 C u0 p0 c0 {3,D} {5,S} {18,S} +7 *3 C u0 p0 c0 {4,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-22 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *4 C u0 p0 c0 {2,S} {6,D} {18,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 *3 C u1 p0 c0 {1,S} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-23 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {7,S} +5 *6 C u0 p0 c0 {1,S} {7,D} {20,S} +6 *2 C u0 p0 c0 {1,S} {8,D} {19,S} +7 *4 C u0 p0 c0 {4,S} {5,D} {21,S} +8 *3 C u0 p0 c0 {6,D} {9,S} {22,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {21,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {20,S} +8 *3 C u1 p0 c0 {2,S} {9,S} {22,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H11-19 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {14,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {13,S} +4 *4 C u0 p0 c0 {2,D} {5,S} {17,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {8,D} {16,S} +7 *3 C u0 p0 c0 {3,D} {9,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C10H11-20 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {5,D} {17,S} +5 *6 C u0 p0 c0 {3,S} {4,D} {15,S} +6 C u0 p0 c0 {2,S} {8,D} {16,S} +7 *3 C u1 p0 c0 {1,S} {9,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C11H13-11 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +5 *2 C u0 p0 c0 {1,S} {8,D} {17,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {19,S} +7 C u0 p0 c0 {3,S} {9,D} {20,S} +8 *3 C u0 p0 c0 {5,D} {10,S} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {1,S} {7,D} {19,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {5,D} {18,S} +8 *3 C u1 p0 c0 {2,S} {10,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C10H9-17 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {13,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {15,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {17,S} +6 *1 C u1 p0 c0 {4,S} {8,S} {16,S} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {18,S} +10 C u0 p0 c0 {8,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-18 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {5,D} {16,S} +5 *6 C u0 p0 c0 {3,S} {4,D} {15,S} +6 *3 C u1 p0 c0 {1,S} {8,S} {17,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {19,S} +10 C u0 p0 c0 {8,T} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} + +C11H11 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {8,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {17,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {19,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {3,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {21,S} +11 C u0 p0 c0 {9,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C11H11-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {19,S} +6 *6 C u0 p0 c0 {3,S} {5,D} {18,S} +7 *3 C u1 p0 c0 {2,S} {9,S} {20,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {21,S} +11 C u0 p0 c0 {9,T} {22,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C9H11-23 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {16,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {17,S} +7 *1 C u1 p0 c0 {6,S} {18,S} {19,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C9H11-24 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {8,S} +6 *6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 *4 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-25 +multiplicity 2 +1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {2,S} {5,D} {9,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {20,S} +6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *1 C u1 p0 c0 {3,S} {8,S} {19,S} +8 *4 C u0 p0 c0 {6,D} {7,S} {22,S} +9 C u0 p0 c0 {4,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C10H13-26 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *3 C u1 p0 c0 {1,S} {5,S} {9,S} +7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-19 +multiplicity 2 +1 *5 C u0 p0 c0 {7,S} {8,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {9,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {10,S} +7 *2 C u0 p0 c0 {1,S} {6,D} {23,S} +8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} +9 *4 C u0 p0 c0 {5,S} {8,D} {25,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {10,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {25,S} +9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C11H13-13 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {17,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {20,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {3,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C11H13-14 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {10,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {2,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {22,S} {23,S} +10 C u0 p0 c0 {5,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-5 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +5 *3 C u0 p0 c0 {3,S} {6,D} {11,S} +6 *2 C u0 p0 c0 {1,S} {5,D} {21,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *4 C u0 p0 c0 {4,S} {7,D} {23,S} +9 C u0 p0 c0 {4,S} {10,D} {24,S} +10 C u0 p0 c0 {9,D} {25,S} {26,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C12H15-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {13,S} +3 *5 C u0 p0 c0 {2,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {11,S} +7 *4 C u0 p0 c0 {1,S} {9,D} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {6,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C11H11-3 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {17,S} +5 *6 C u0 p0 c0 {1,S} {6,D} {18,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {19,S} +7 *1 C u1 p0 c0 {6,S} {9,S} {20,S} +8 C u0 p0 c0 {3,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {21,S} +11 C u0 p0 c0 {9,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C11H11-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {9,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} +7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {5,S} {11,T} +10 C u0 p0 c0 {8,T} {22,S} +11 C u0 p0 c0 {9,T} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {10,S} + +C12H13 +multiplicity 2 +1 *5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 *3 C u0 p0 c0 {2,S} {6,D} {9,S} +5 *1 C u1 p0 c0 {3,S} {8,S} {10,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {21,S} +7 *6 C u0 p0 c0 {1,S} {8,D} {22,S} +8 *4 C u0 p0 c0 {5,S} {7,D} {23,S} +9 C u0 p0 c0 {4,S} {12,T} +10 C u0 p0 c0 {5,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 C u0 p0 c0 {9,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C12H13-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {13,S} +3 *5 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {10,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {23,S} +8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} +9 C u0 p0 c0 {1,S} {11,T} +10 C u0 p0 c0 {6,S} {12,T} +11 C u0 p0 c0 {9,T} {24,S} +12 C u0 p0 c0 {10,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C7H13-15 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {3,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {4,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-16 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +4 *7 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +7 *3 C u1 p0 c0 {1,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-13 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {20,S} +7 *2 C u0 p0 c0 {4,S} {8,D} {21,S} +8 *3 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C8H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +8 *3 C u1 p0 c0 {2,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +8 *2 C u0 p0 c0 {4,S} {9,D} {24,S} +9 *3 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C9H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +9 *3 C u1 p0 c0 {2,S} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C9H15-25 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {3,S} {7,S} {18,S} +6 *2 C u0 p0 c0 {4,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 *3 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 *3 C u1 p0 c0 {2,S} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {8,S} +7 *2 C u0 p0 c0 {4,S} {9,D} {22,S} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 *3 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 *3 C u1 p0 c0 {2,S} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C9H13-35 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 *2 C u0 p0 c0 {3,S} {7,D} {18,S} +6 *1 C u1 p0 c0 {4,S} {8,S} {19,S} +7 *3 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-36 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} +5 *7 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +7 *3 C u1 p0 c0 {1,S} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-29 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {9,S} +7 *2 C u0 p0 c0 {4,S} {8,D} {22,S} +8 *3 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +8 *3 C u1 p0 c0 {2,S} {23,S} {24,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C8H15-15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {20,S} +7 *3 C u0 p0 c0 {5,S} {6,D} {21,S} +8 *1 C u1 p0 c0 {4,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C8H15-16 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 *7 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +8 *3 C u1 p0 c0 {1,S} {7,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C9H17-9 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {24,S} +8 *2 C u0 p0 c0 {4,S} {9,D} {26,S} +9 *3 C u0 p0 c0 {6,S} {8,D} {25,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} + +C9H17-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +8 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} + +C10H19-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {9,S} {15,S} {16,S} +5 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {10,S} {19,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +9 *2 C u0 p0 c0 {4,S} {10,D} {28,S} +10 *3 C u0 p0 c0 {7,S} {9,D} {29,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} + +C10H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +8 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +9 C u0 p0 c0 {10,S} {26,S} {27,S} {28,S} +10 *3 C u1 p0 c0 {2,S} {9,S} {29,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} + +C10H17-17 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +6 *2 C u0 p0 c0 {3,S} {8,D} {23,S} +7 *1 C u1 p0 c0 {4,S} {9,S} {24,S} +8 *3 C u0 p0 c0 {5,S} {6,D} {22,S} +9 C u0 p0 c0 {7,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-18 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +5 *7 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *6 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *3 C u1 p0 c0 {1,S} {7,S} {24,S} +9 C u0 p0 c0 {2,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-5 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {10,S} +8 *2 C u0 p0 c0 {4,S} {9,D} {27,S} +9 *3 C u0 p0 c0 {6,S} {8,D} {26,S} +10 C u0 p0 c0 {7,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {27,S} +10 C u0 p0 c0 {1,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C10H15-31 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {23,S} +7 *3 C u0 p0 c0 {5,S} {6,D} {22,S} +8 *1 C u1 p0 c0 {4,S} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-32 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *3 C u1 p0 c0 {1,S} {7,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {8,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {10,S} +8 *2 C u0 p0 c0 {4,S} {9,D} {26,S} +9 *3 C u0 p0 c0 {6,S} {8,D} {27,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H17-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {27,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C9H17-11 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {8,D} +8 *2 C u0 p0 c0 {3,S} {7,D} {24,S} +9 *1 C u1 p0 c0 {4,S} {25,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C9H17-12 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 *7 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +6 *4 C u0 p0 c0 {3,S} {4,S} {17,S} {18,S} +7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *3 C u1 p0 c0 {1,S} {7,S} {8,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C10H19-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {10,S} {17,S} {18,S} +5 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {9,S} {22,S} {23,S} {24,S} +8 *3 C u0 p0 c0 {5,S} {6,S} {10,D} +9 *1 C u1 p0 c0 {3,S} {7,S} {28,S} +10 *2 C u0 p0 c0 {4,S} {8,D} {29,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} + +C10H19-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {10,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {10,S} {27,S} {28,S} {29,S} +10 *3 C u1 p0 c0 {2,S} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} + +C11H21 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {1,S} {11,S} {16,S} {17,S} +5 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +7 C u0 p0 c0 {10,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {10,S} {29,S} {30,S} {31,S} +9 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {11,D} +11 *2 C u0 p0 c0 {4,S} {10,D} {32,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {11,S} + +C11H21-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {11,S} {27,S} {28,S} {29,S} +10 C u0 p0 c0 {11,S} {30,S} {31,S} {32,S} +11 *3 C u1 p0 c0 {2,S} {9,S} {10,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {10,S} + +C11H19-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {8,D} +8 *2 C u0 p0 c0 {4,S} {7,D} {27,S} +9 *1 C u1 p0 c0 {3,S} {10,S} {26,S} +10 C u0 p0 c0 {9,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {9,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} +7 C u0 p0 c0 {9,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *3 C u1 p0 c0 {1,S} {7,S} {8,S} +10 C u0 p0 c0 {2,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C12H21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {2,S} {10,S} {17,S} {18,S} +5 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +7 C u0 p0 c0 {9,S} {27,S} {28,S} {29,S} +8 *1 C u1 p0 c0 {3,S} {6,S} {11,S} +9 *3 C u0 p0 c0 {5,S} {7,S} {10,D} +10 *2 C u0 p0 c0 {4,S} {9,D} {30,S} +11 C u0 p0 c0 {8,S} {12,D} {31,S} +12 C u0 p0 c0 {11,D} {32,S} {33,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C12H21-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {10,S} {25,S} {26,S} {27,S} +9 C u0 p0 c0 {10,S} {28,S} {29,S} {30,S} +10 *3 C u1 p0 c0 {2,S} {8,S} {9,S} +11 C u0 p0 c0 {1,S} {12,D} {31,S} +12 C u0 p0 c0 {11,D} {32,S} {33,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C11H17-17 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +4 *4 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {8,D} +8 *2 C u0 p0 c0 {3,S} {7,D} {26,S} +9 *1 C u1 p0 c0 {4,S} {10,S} {27,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H17-18 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {20,S} {21,S} +5 *7 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 *6 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} +7 C u0 p0 c0 {9,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *3 C u1 p0 c0 {1,S} {7,S} {8,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} + +C12H19-3 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {2,S} {9,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {1,S} {10,S} {17,S} {18,S} +5 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {8,S} {27,S} {28,S} {29,S} +7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +8 *3 C u0 p0 c0 {5,S} {6,S} {10,D} +9 *1 C u1 p0 c0 {3,S} {7,S} {11,S} +10 *2 C u0 p0 c0 {4,S} {8,D} {30,S} +11 C u0 p0 c0 {9,S} {12,T} +12 C u0 p0 c0 {11,T} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} + +C12H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {10,S} {25,S} {26,S} {27,S} +9 C u0 p0 c0 {10,S} {28,S} {29,S} {30,S} +10 *3 C u1 p0 c0 {2,S} {8,S} {9,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {31,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} + +C9H15-27 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {2,S} {8,S} {16,S} {17,S} +5 *2 C u0 p0 c0 {3,S} {6,D} {18,S} +6 *3 C u0 p0 c0 {5,D} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 *1 C u1 p0 c0 {4,S} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H15-28 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +4 *7 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 *4 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {1,S} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {22,S} +7 *2 C u0 p0 c0 {4,S} {8,D} {23,S} +8 *3 C u0 p0 c0 {7,D} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *3 C u1 p0 c0 {2,S} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-9 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +8 *2 C u0 p0 c0 {4,S} {9,D} {26,S} +9 *3 C u0 p0 c0 {8,D} {10,S} {27,S} +10 C u0 p0 c0 {9,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +9 *3 C u1 p0 c0 {2,S} {10,S} {27,S} +10 C u0 p0 c0 {9,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H17-19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} +5 *1 C u1 p0 c0 {3,S} {8,S} {21,S} +6 *2 C u0 p0 c0 {4,S} {7,D} {20,S} +7 *3 C u0 p0 c0 {6,D} {9,S} {22,S} +8 C u0 p0 c0 {5,S} {10,D} {24,S} +9 C u0 p0 c0 {7,S} {11,D} {23,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H17-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {20,S} {21,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} +7 *3 C u1 p0 c0 {2,S} {9,S} {22,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {7,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19-5 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {8,S} +7 *2 C u0 p0 c0 {4,S} {9,D} {24,S} +8 C u0 p0 c0 {6,S} {12,D} {26,S} +9 *3 C u0 p0 c0 {7,D} {10,S} {25,S} +10 C u0 p0 c0 {9,S} {11,D} {27,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {8,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {11,D} {26,S} +9 *3 C u1 p0 c0 {2,S} {10,S} {25,S} +10 C u0 p0 c0 {9,S} {12,D} {27,S} +11 C u0 p0 c0 {8,D} {30,S} {31,S} +12 C u0 p0 c0 {10,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} + +C11H15-21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +4 *4 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} +5 *2 C u0 p0 c0 {3,S} {6,D} {20,S} +6 *3 C u0 p0 c0 {5,D} {8,S} {22,S} +7 *1 C u1 p0 c0 {4,S} {10,S} {21,S} +8 C u0 p0 c0 {6,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-22 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {20,S} {21,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *7 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +7 *3 C u1 p0 c0 {1,S} {8,S} {22,S} +8 C u0 p0 c0 {7,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-7 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {11,S} +7 *2 C u0 p0 c0 {4,S} {8,D} {24,S} +8 *3 C u0 p0 c0 {7,D} {9,S} {25,S} +9 C u0 p0 c0 {8,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {6,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {20,S} {21,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {2,S} {9,S} {25,S} +9 C u0 p0 c0 {8,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C10H17-21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *3 C u0 p0 c0 {5,S} {7,D} {8,S} +7 *2 C u0 p0 c0 {3,S} {6,D} {22,S} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 *1 C u1 p0 c0 {4,S} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H17-22 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +5 *7 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +6 *4 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {1,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {25,S} +10 C u0 p0 c0 {9,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-11 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +7 *3 C u0 p0 c0 {5,S} {9,D} {10,S} +8 *1 C u1 p0 c0 {3,S} {6,S} {26,S} +9 *2 C u0 p0 c0 {4,S} {7,D} {27,S} +10 C u0 p0 c0 {7,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H19-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {20,S} {21,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {29,S} {30,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C12H21-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {10,S} {19,S} {20,S} +5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {8,S} {27,S} {28,S} {29,S} +7 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +8 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +9 *3 C u0 p0 c0 {7,S} {10,D} {11,S} +10 *2 C u0 p0 c0 {4,S} {9,D} {30,S} +11 C u0 p0 c0 {9,S} {12,D} {31,S} +12 C u0 p0 c0 {11,D} {32,S} {33,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C12H21-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {20,S} {21,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +9 C u0 p0 c0 {10,S} {28,S} {29,S} {30,S} +10 *3 C u1 p0 c0 {2,S} {9,S} {11,S} +11 C u0 p0 c0 {10,S} {12,D} {31,S} +12 C u0 p0 c0 {11,D} {32,S} {33,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C12H19-7 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {7,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *3 C u0 p0 c0 {5,S} {7,D} {9,S} +7 *2 C u0 p0 c0 {4,S} {6,D} {24,S} +8 *1 C u1 p0 c0 {3,S} {10,S} {25,S} +9 C u0 p0 c0 {6,S} {12,D} {27,S} +10 C u0 p0 c0 {8,S} {11,D} {26,S} +11 C u0 p0 c0 {10,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H19-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {14,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {1,S} {6,S} {21,S} {22,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *3 C u1 p0 c0 {1,S} {7,S} {10,S} +9 C u0 p0 c0 {2,S} {11,D} {26,S} +10 C u0 p0 c0 {8,S} {12,D} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C13H21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {20,S} {21,S} +4 *5 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {10,S} +8 *3 C u0 p0 c0 {6,S} {9,D} {11,S} +9 *2 C u0 p0 c0 {4,S} {8,D} {28,S} +10 C u0 p0 c0 {7,S} {12,D} {29,S} +11 C u0 p0 c0 {8,S} {13,D} {30,S} +12 C u0 p0 c0 {10,D} {31,S} {32,S} +13 C u0 p0 c0 {11,D} {33,S} {34,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} + +C13H21-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {21,S} {22,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {11,S} +10 C u0 p0 c0 {1,S} {12,D} {29,S} +11 C u0 p0 c0 {9,S} {13,D} {30,S} +12 C u0 p0 c0 {10,D} {31,S} {32,S} +13 C u0 p0 c0 {11,D} {33,S} {34,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} + +C12H17-9 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +4 *4 C u0 p0 c0 {2,S} {9,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *3 C u0 p0 c0 {5,S} {7,D} {8,S} +7 *2 C u0 p0 c0 {3,S} {6,D} {24,S} +8 C u0 p0 c0 {6,S} {10,D} {26,S} +9 *1 C u1 p0 c0 {4,S} {11,S} {25,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-10 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {21,S} {22,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +5 *7 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *6 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *3 C u1 p0 c0 {1,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} +4 *5 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +7 *3 C u0 p0 c0 {5,S} {9,D} {10,S} +8 *1 C u1 p0 c0 {3,S} {6,S} {12,S} +9 *2 C u0 p0 c0 {4,S} {7,D} {28,S} +10 C u0 p0 c0 {7,S} {11,D} {29,S} +11 C u0 p0 c0 {10,D} {30,S} {31,S} +12 C u0 p0 c0 {8,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C13H19-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {21,S} {22,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {29,S} +11 C u0 p0 c0 {10,D} {30,S} {31,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C9H13-37 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +5 *2 C u0 p0 c0 {3,S} {6,D} {18,S} +6 *3 C u0 p0 c0 {5,D} {8,S} {19,S} +7 *1 C u1 p0 c0 {4,S} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H13-38 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 *7 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +6 *4 C u0 p0 c0 {3,S} {4,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {1,S} {8,S} {21,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-33 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {22,S} +7 *2 C u0 p0 c0 {4,S} {8,D} {23,S} +8 *3 C u0 p0 c0 {7,D} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *3 C u1 p0 c0 {2,S} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-21 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {8,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +8 *2 C u0 p0 c0 {4,S} {9,D} {26,S} +9 *3 C u0 p0 c0 {8,D} {10,S} {27,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H17-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +9 *3 C u1 p0 c0 {2,S} {10,S} {27,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H15-23 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +5 *1 C u1 p0 c0 {4,S} {7,S} {21,S} +6 *2 C u0 p0 c0 {3,S} {8,D} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {22,S} +8 *3 C u0 p0 c0 {6,D} {10,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H15-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *7 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {9,D} {22,S} +8 *3 C u1 p0 c0 {2,S} {10,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-11 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {8,S} +7 *2 C u0 p0 c0 {4,S} {9,D} {24,S} +8 C u0 p0 c0 {6,S} {10,D} {25,S} +9 *3 C u0 p0 c0 {7,D} {11,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 *3 C u1 p0 c0 {2,S} {11,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C11H13-15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +4 *4 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +5 *2 C u0 p0 c0 {3,S} {7,D} {20,S} +6 *1 C u1 p0 c0 {4,S} {8,S} {21,S} +7 *3 C u0 p0 c0 {5,D} {9,S} {22,S} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C11H13-16 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {20,S} {21,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *7 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +7 *3 C u1 p0 c0 {1,S} {9,S} {22,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C12H15-7 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {9,S} +7 *2 C u0 p0 c0 {4,S} {8,D} {24,S} +8 *3 C u0 p0 c0 {7,D} {10,S} {25,S} +9 C u0 p0 c0 {6,S} {12,T} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 C u0 p0 c0 {9,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C12H15-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {2,S} {10,S} {25,S} +9 C u0 p0 c0 {1,S} {11,T} +10 C u0 p0 c0 {8,S} {12,T} +11 C u0 p0 c0 {9,T} {27,S} +12 C u0 p0 c0 {10,T} {26,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {11,S} + +C10H15-35 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *3 C u0 p0 c0 {5,S} {7,D} {9,S} +7 *2 C u0 p0 c0 {3,S} {6,D} {22,S} +8 *1 C u1 p0 c0 {4,S} {23,S} {24,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H15-36 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +5 *7 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +6 *4 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {1,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C11H17-23 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} +5 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *3 C u0 p0 c0 {6,S} {9,D} {10,S} +8 *1 C u1 p0 c0 {3,S} {5,S} {26,S} +9 *2 C u0 p0 c0 {4,S} {7,D} {27,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H17-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {20,S} {21,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {10,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} + +C12H19-9 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {2,S} {10,S} {17,S} {18,S} +5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {8,S} {27,S} {28,S} {29,S} +7 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +8 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +9 *3 C u0 p0 c0 {7,S} {10,D} {11,S} +10 *2 C u0 p0 c0 {4,S} {9,D} {30,S} +11 C u0 p0 c0 {9,S} {12,T} +12 C u0 p0 c0 {11,T} {31,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} + +C12H19-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +9 C u0 p0 c0 {10,S} {28,S} {29,S} {30,S} +10 *3 C u1 p0 c0 {2,S} {9,S} {11,S} +11 C u0 p0 c0 {10,S} {12,T} +12 C u0 p0 c0 {11,T} {31,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} + +C12H17-13 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {7,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *3 C u0 p0 c0 {5,S} {7,D} {11,S} +7 *2 C u0 p0 c0 {4,S} {6,D} {25,S} +8 *1 C u1 p0 c0 {3,S} {9,S} {24,S} +9 C u0 p0 c0 {8,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {6,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H17-14 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {13,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {1,S} {6,S} {21,S} {22,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *3 C u1 p0 c0 {1,S} {7,S} {11,S} +9 C u0 p0 c0 {2,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {27,S} {28,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H19-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {9,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +6 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {10,S} +8 *3 C u0 p0 c0 {6,S} {9,D} {12,S} +9 *2 C u0 p0 c0 {4,S} {8,D} {28,S} +10 C u0 p0 c0 {7,S} {11,D} {29,S} +11 C u0 p0 c0 {10,D} {30,S} {31,S} +12 C u0 p0 c0 {8,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C13H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {21,S} {22,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {12,S} +10 C u0 p0 c0 {1,S} {11,D} {29,S} +11 C u0 p0 c0 {10,D} {30,S} {31,S} +12 C u0 p0 c0 {9,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C12H15-9 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +4 *4 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *3 C u0 p0 c0 {5,S} {7,D} {9,S} +7 *2 C u0 p0 c0 {3,S} {6,D} {24,S} +8 *1 C u1 p0 c0 {4,S} {10,S} {25,S} +9 C u0 p0 c0 {6,S} {12,T} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 C u0 p0 c0 {9,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C12H15-10 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {21,S} {22,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +5 *7 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *6 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *3 C u1 p0 c0 {1,S} {7,S} {10,S} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,S} {12,T} +11 C u0 p0 c0 {9,T} {26,S} +12 C u0 p0 c0 {10,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C13H17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} +4 *5 C u0 p0 c0 {2,S} {9,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +6 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {10,S} +8 *3 C u0 p0 c0 {6,S} {9,D} {11,S} +9 *2 C u0 p0 c0 {4,S} {8,D} {28,S} +10 C u0 p0 c0 {7,S} {12,T} +11 C u0 p0 c0 {8,S} {13,T} +12 C u0 p0 c0 {10,T} {29,S} +13 C u0 p0 c0 {11,T} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} + +C13H17-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {21,S} {22,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {11,S} +10 C u0 p0 c0 {1,S} {12,T} +11 C u0 p0 c0 {9,S} {13,T} +12 C u0 p0 c0 {10,T} {29,S} +13 C u0 p0 c0 {11,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py index 7a0019be21..9b106e1b4c 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py @@ -91,12 +91,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(6.311e+09, 's^-1'), n=0.537, Ea=(2.307, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -129,12 +129,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(3.66e+11, 's^-1'), n=0.412, Ea=(27.805, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -151,12 +151,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(3.454e+11, 's^-1'), n=0.447, Ea=(24.536, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -173,12 +173,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.185e+11, 's^-1'), n=0.586, Ea=(37.614, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -195,12 +195,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.241e+10, 's^-1'), n=0.754, Ea=(22.335, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -217,12 +217,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(5.932e+07, 's^-1'), n=1.035, Ea=(14.54, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -239,12 +239,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(4.713e+10, 's^-1'), n=0.481, Ea=(30.309, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = "'Faraday Discussions'", - volume = "'195(0)'", - pages = """'637-670'""", - year = "'2016'", + journal = ""'Faraday Discussions'"", + volume = ""'195(0)'"", + pages = ""'637-670'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -261,12 +261,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.54e+10, 's^-1'), n=0.69, Ea=(20.376, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + authors = [""'A. M. Mebel'"", ""'A. Landera'"", ""'R. I. Kaiser'""], title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = "'Journal of Physical Chemistry A'", - volume = "'121(5)'", - pages = """'901-926'""", - year = "'2017'", + journal = ""'Journal of Physical Chemistry A'"", + volume = ""'121(5)'"", + pages = ""'901-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -283,12 +283,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(9.423e+09, 's^-1'), n=0.834, Ea=(24.235, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + authors = [""'A. M. Mebel'"", ""'A. Landera'"", ""'R. I. Kaiser'""], title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = "'Journal of Physical Chemistry A'", - volume = "'121(5)'", - pages = """'901-926'""", - year = "'2017'", + journal = ""'Journal of Physical Chemistry A'"", + volume = ""'121(5)'"", + pages = ""'901-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -305,12 +305,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(3.233e+11, 's^-1'), n=0.39, Ea=(35.846, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + authors = [""'A. M. Mebel'"", ""'A. Landera'"", ""'R. I. Kaiser'""], title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = "'Journal of Physical Chemistry A'", - volume = "'121(5)'", - pages = """'901-926'""", - year = "'2017'", + journal = ""'Journal of Physical Chemistry A'"", + volume = ""'121(5)'"", + pages = ""'901-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -327,12 +327,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.126e+14, 's^-1'), n=-0.355, Ea=(28.539, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + authors = [""'A. M. Mebel'"", ""'A. Landera'"", ""'R. I. Kaiser'""], title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = "'Journal of Physical Chemistry A'", - volume = "'121(5)'", - pages = """'901-926'""", - year = "'2017'", + journal = ""'Journal of Physical Chemistry A'"", + volume = ""'121(5)'"", + pages = ""'901-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -349,12 +349,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.881e+08, 's^-1'), n=1.062, Ea=(16.546, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + authors = [""'A. M. Mebel'"", ""'A. Landera'"", ""'R. I. Kaiser'""], title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = "'Journal of Physical Chemistry A'", - volume = "'121(5)'", - pages = """'901-926'""", - year = "'2017'", + journal = ""'Journal of Physical Chemistry A'"", + volume = ""'121(5)'"", + pages = ""'901-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -371,12 +371,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(8.443e+10, 's^-1'), n=0.474, Ea=(23.82, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + authors = [""'A. M. Mebel'"", ""'A. Landera'"", ""'R. I. Kaiser'""], title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = "'Journal of Physical Chemistry A'", - volume = "'121(5)'", - pages = """'901-926'""", - year = "'2017'", + journal = ""'Journal of Physical Chemistry A'"", + volume = ""'121(5)'"", + pages = ""'901-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -393,12 +393,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(5.249e+08, 's^-1'), n=0.846, Ea=(19.298, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Z. J. Buras'", "'E. E. Dames'", "'S. S. Merchant'", "'G. Liu'", "'R. M. I. Elsamra'", "'W. H. Green'"], + authors = [""'Z. J. Buras'"", ""'E. E. Dames'"", ""'S. S. Merchant'"", ""'G. Liu'"", ""'R. M. I. Elsamra'"", ""'W. H. Green'""], title = 'Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene', - journal = "'Journal of Physical Chemistry A'", - volume = "'119(28)'", - pages = """'7325-7338'""", - year = "'2015'", + journal = ""'Journal of Physical Chemistry A'"", + volume = ""'119(28)'"", + pages = ""'7325-7338'"", + year = ""'2015'"", ), referenceType = "theory", rank = 4, @@ -415,12 +415,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.597e+08, 's^-1'), n=0.953, Ea=(15.885, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + authors = [""'Z. J. Buras'"", ""'T.-C. Chu'"", ""'A. Jamal'"", ""'N. W. Yee'"", ""'J. E. Middaugh'"", ""'W. H. Green'""], title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'20'", - pages = """'13191-13214 '""", - year = "'2018'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'20'"", + pages = ""'13191-13214 '"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -437,12 +437,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(5.732e+09, 's^-1'), n=0.671, Ea=(15.317, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + authors = [""'Z. J. Buras'"", ""'T.-C. Chu'"", ""'A. Jamal'"", ""'N. W. Yee'"", ""'J. E. Middaugh'"", ""'W. H. Green'""], title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'20'", - pages = """'13191-13214 '""", - year = "'2018'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'20'"", + pages = ""'13191-13214 '"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -459,12 +459,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.42e+11, 's^-1'), n=0.258, Ea=(3.797, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + authors = [""'A. M. Mebel'"", ""'Y. Georgievskii'"", ""'A. W. Jasper'"", ""'S. J. Klippenstein'""], title = 'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', - journal = "'Proceedings of the Combustion Institute'", - volume = "'36(1)'", - pages = """'919-926'""", - year = "'2017'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'36(1)'"", + pages = ""'919-926'"", + year = ""'2017'"", ), referenceType = "theory", rank = 5, @@ -482,12 +482,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.3e+12, 's^-1'), n=0.45, Ea=(25.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -505,12 +505,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(4.36e+10, 's^-1'), n=0.44, Ea=(32.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -528,12 +528,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.02e+11, 's^-1'), n=0.79, Ea=(35.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -551,12 +551,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(3.95e+10, 's^-1'), n=0.53, Ea=(31.5, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + authors = [""'A. J. Vervust'"", ""'M. R. Djokic'"", ""'S. S. Merchant'"", ""'H.-H. Carstensen'"", ""'A. E. Long'"", ""'G. B. Marin'"", ""'W. H. Green'"", ""'K. M. Van Geem'""], title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = "'Energy & Fuels'", - volume = "'32(3)'", - pages = """'3920-3934'""", - year = "'2018'", + journal = ""'Energy & Fuels'"", + volume = ""'32(3)'"", + pages = ""'3920-3934'"", + year = ""'2018'"", ), referenceType = "theory", rank = 5, @@ -568,3 +568,5934 @@ """, ) +entry( + index = 28, + label = "C6H11 <=> C6H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.51e+10, 's^-1'), + n = 0, + Ea = (28.6604, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_cs2H +""", +) + +entry( + index = 29, + label = "C6H9-3 <=> C6H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+10, 's^-1'), + n = 0, + Ea = (108.156, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHDe +""", +) + +entry( + index = 30, + label = "C6H9 <=> C6H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+10, 's^-1'), + n = 0, + Ea = (196.02, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra;radadd_intra_cs +""", +) + +entry( + index = 31, + label = "C6H9-5 <=> C6H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+10, 's^-1'), + n = 0, + Ea = (196.02, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSM_D;doublebond_intra;radadd_intra_cs +""", +) + +entry( + index = 32, + label = "C7H11 <=> C7H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+10, 's^-1'), + n = 0, + Ea = (196.02, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + longDesc = +u""" +Converted to training reaction from rate rule: R5_SD_D;doublebond_intra_HNd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 33, + label = "C4H7O <=> C4H7O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.724e+10, 's^-1', '*|/', 3), + n = 0.478, + Ea = (122.043, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections""", + longDesc = +u""" +MRH CBS-QB3 calculations for the reaction CH2=CH-CH2-OO => *CH2-cycle(CH-CH2-O-O) + +Previous RMG estimate for this reaction was an "Average of average" estimate. This reaction was of +interest to MRH/MHS because the butanol model was sensitive to allyl+O2 => CH2O+CH2CHO. The high-p +limit kinetics were necessary to estimate a k(T,P) for this PES. + +Reactant: 2 hindered rotors were considered (the OO and CH2OO torsions) +TS: 0 hindered rotors were considered (the only low-frequency torisonal mode corresponded to + a hindered rotation within the cycle; MRH did not think treating this as a 1-d separable + hindered rotor was accurate) +Product: 1 hindered rotor was considered (the *CH2 torsion) + +All external symmetry numbers were set equal to one. The k(T) was calculated from 600 - 2000 K, +in 200 K intervals, and the fitted Arrhenius expression from CanTherm was: +k(T) = 2.724e+10 * (T/1K)^0.478 * exp(-29.169 kcal/mol / RT) cm3/mol/s. + +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_O +""", +) + +entry( + index = 34, + label = "C6H9-5 <=> C6H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 's^-1'), + n = 0.21, + Ea = (125.52, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Guess""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSM;multiplebond_intra;radadd_intra +""", +) + +entry( + index = 35, + label = "C6H7 <=> C6H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 's^-1'), + n = 0.21, + Ea = (167.36, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Guess""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMM;multiplebond_intra;radadd_intra +""", +) + +entry( + index = 36, + label = "C7H9-7 <=> C7H9-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 's^-1'), + n = 0.21, + Ea = (125.52, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Guess""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_MSMS;multiplebond_intra;radadd_intra +""", +) + +entry( + index = 37, + label = "C7H9-5 <=> C7H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 's^-1'), + n = 0.21, + Ea = (167.36, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Guess""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SMSM;multiplebond_intra;radadd_intra +""", +) + +entry( + index = 38, + label = "C14H13 <=> C14H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 's^-1'), + n = 0.21, + Ea = (125.52, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Guess""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_MMSR;multiplebond_intra;radadd_intra +""", +) + +entry( + index = 39, + label = "C14H13-3 <=> C14H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 's^-1'), + n = 0.21, + Ea = (167.36, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Guess""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_RSMM;multiplebond_intra;radadd_intra +""", +) + +entry( + index = 40, + label = "C14H13-5 <=> C14H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 's^-1'), + n = 0.21, + Ea = (188.28, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Guess""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SMMS;multiplebond_intra;radadd_intra +""", +) + +entry( + index = 41, + label = "C5H7 <=> C5H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.41e+10, 's^-1'), + n = 0.21, + Ea = (53.5552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""BMK/cbsb7 + 1D-HR""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_DS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 42, + label = "C6H9-7 <=> C6H9-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.73e+09, 's^-1'), + n = 0.21, + Ea = (16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""BMK/cbsb7 + 1D-HR""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_DSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 43, + label = "C5H7 <=> C5H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.41e+10, 's^-1'), + n = 0.21, + Ea = (53.5552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Guess, i.e. 821""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_MS;multiplebond_intra;radadd_intra_cdsingle +""", +) + +entry( + index = 44, + label = "C6H9-7 <=> C6H9-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.73e+09, 's^-1'), + n = 0.21, + Ea = (16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Guess, i.e. 822""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_MSR;multiplebond_intra;radadd_intra_cdsingle +""", +) + +entry( + index = 45, + label = "C7H13 <=> C7H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.35e+09, 's^-1'), + n = 0.21, + Ea = (31.4218, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHNd +""", +) + +entry( + index = 46, + label = "C8H15 <=> C8H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.05e+09, 's^-1'), + n = 0.21, + Ea = (29.6227, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 47, + label = "C8H13 <=> C8H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.08e+09, 's^-1'), + n = 0.21, + Ea = (65.647, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHCd +""", +) + +entry( + index = 48, + label = "C9H15 <=> C9H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.04e+09, 's^-1'), + n = 0.21, + Ea = (68.1992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 49, + label = "C8H11 <=> C8H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.45e+09, 's^-1'), + n = 0.21, + Ea = (54.392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHCt +""", +) + +entry( + index = 50, + label = "C9H13 <=> C9H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.57e+09, 's^-1'), + n = 0.21, + Ea = (58.6597, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 51, + label = "C6H11 <=> C6H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.68e+09, 's^-1'), + n = 0.21, + Ea = (19.7485, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 52, + label = "C7H13-3 <=> C7H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.26e+09, 's^-1'), + n = 0.21, + Ea = (29.9574, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 53, + label = "C8H15-3 <=> C8H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.52e+10, 's^-1'), + n = 0.21, + Ea = (30.8779, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 54, + label = "C9H17 <=> C9H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.1e+10, 's^-1'), + n = 0.21, + Ea = (29.0788, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 55, + label = "C9H15-3 <=> C9H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.44e+10, 's^-1'), + n = 0.21, + Ea = (65.103, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 56, + label = "C10H17 <=> C10H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.09e+10, 's^-1'), + n = 0.21, + Ea = (67.6553, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 57, + label = "C9H13-3 <=> C9H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.57e+10, 's^-1'), + n = 0.21, + Ea = (53.8481, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 58, + label = "C10H15 <=> C10H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.7e+10, 's^-1'), + n = 0.21, + Ea = (58.1158, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 59, + label = "C6H11 <=> C6H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.02e+11, 's^-1'), + n = 0.21, + Ea = (19.2046, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 60, + label = "C8H15-5 <=> C8H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.81e+09, 's^-1'), + n = 0.21, + Ea = (28.8278, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 61, + label = "C9H17-3 <=> C9H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.89e+10, 's^-1'), + n = 0.21, + Ea = (29.7482, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 62, + label = "C10H19 <=> C10H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.85e+10, 's^-1'), + n = 0.21, + Ea = (27.9491, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 63, + label = "C10H17-3 <=> C10H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.25e+11, 's^-1'), + n = 0.21, + Ea = (63.9315, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 64, + label = "C11H19 <=> C11H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.83e+10, 's^-1'), + n = 0.21, + Ea = (66.4838, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 65, + label = "C10H15-3 <=> C10H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.31e+10, 's^-1'), + n = 0.21, + Ea = (52.7184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 66, + label = "C11H17 <=> C11H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.53e+10, 's^-1'), + n = 0.21, + Ea = (56.9442, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 67, + label = "C6H11 <=> C6H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.71e+11, 's^-1'), + n = 0.21, + Ea = (18.0749, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 68, + label = "C8H13-3 <=> C8H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.04e+09, 's^-1'), + n = 0.21, + Ea = (17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 69, + label = "C9H15-5 <=> C9H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.04e+10, 's^-1'), + n = 0.21, + Ea = (18.0749, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 70, + label = "C10H17-5 <=> C10H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.38e+09, 's^-1'), + n = 0.21, + Ea = (16.2758, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 71, + label = "C10H15-5 <=> C10H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.31e+10, 's^-1'), + n = 0.21, + Ea = (52.3, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 72, + label = "C11H17-3 <=> C11H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.33e+09, 's^-1'), + n = 0.21, + Ea = (54.8522, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 73, + label = "C10H13 <=> C10H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.49e+10, 's^-1'), + n = 0.21, + Ea = (41.045, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 74, + label = "C11H15 <=> C11H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.57e+10, 's^-1'), + n = 0.21, + Ea = (45.3127, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 75, + label = "C6H11 <=> C6H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.89e+10, 's^-1'), + n = 0.21, + Ea = (6.40152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 76, + label = "C9H15-7 <=> C9H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.65e+09, 's^-1'), + n = 0.21, + Ea = (18.1586, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 77, + label = "C10H17-7 <=> C10H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.44e+10, 's^-1'), + n = 0.21, + Ea = (19.079, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 78, + label = "C11H19-3 <=> C11H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.65e+09, 's^-1'), + n = 0.21, + Ea = (17.2799, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 79, + label = "C11H17-5 <=> C11H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.16e+10, 's^-1'), + n = 0.21, + Ea = (53.2623, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 80, + label = "C12H19 <=> C12H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.58e+09, 's^-1'), + n = 0.21, + Ea = (55.8146, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 81, + label = "C11H15-3 <=> C11H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.78e+10, 's^-1'), + n = 0.21, + Ea = (42.0492, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 82, + label = "C12H17 <=> C12H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.88e+10, 's^-1'), + n = 0.21, + Ea = (46.275, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 83, + label = "C6H11 <=> C6H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.06e+10, 's^-1'), + n = 0.21, + Ea = (7.40568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 84, + label = "C8H11-3 <=> C8H11-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.6e+09, 's^-1'), + n = 0.21, + Ea = (16.4431, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H +""", +) + +entry( + index = 85, + label = "C9H13-5 <=> C9H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.41e+10, 's^-1'), + n = 0.21, + Ea = (17.3636, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd +""", +) + +entry( + index = 86, + label = "C10H15-7 <=> C10H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.38e+10, 's^-1'), + n = 0.21, + Ea = (15.5645, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 87, + label = "C10H13-3 <=> C10H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.34e+10, 's^-1'), + n = 0.21, + Ea = (51.5469, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd +""", +) + +entry( + index = 88, + label = "C11H15-5 <=> C11H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.37e+10, 's^-1'), + n = 0.21, + Ea = (54.0991, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 89, + label = "C10H11-9 <=> C10H11-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.22e+10, 's^-1'), + n = 0.21, + Ea = (40.3338, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt +""", +) + +entry( + index = 90, + label = "C11H13 <=> C11H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.39e+10, 's^-1'), + n = 0.21, + Ea = (44.5596, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 91, + label = "C6H11 <=> C6H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.28e+11, 's^-1'), + n = 0.21, + Ea = (5.69024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 92, + label = "C9H13-7 <=> C9H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.84e+09, 's^-1'), + n = 0.21, + Ea = (17.6146, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H +""", +) + +entry( + index = 93, + label = "C10H15-9 <=> C10H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.57e+10, 's^-1'), + n = 0.21, + Ea = (18.5351, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd +""", +) + +entry( + index = 94, + label = "C11H17-7 <=> C11H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.06e+09, 's^-1'), + n = 0.21, + Ea = (16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 95, + label = "C11H15-7 <=> C11H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.44e+10, 's^-1'), + n = 0.21, + Ea = (52.7602, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd +""", +) + +entry( + index = 96, + label = "C12H17-3 <=> C12H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.99e+09, 's^-1'), + n = 0.21, + Ea = (55.3125, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 97, + label = "C11H13-3 <=> C11H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.88e+10, 's^-1'), + n = 0.21, + Ea = (41.5053, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt +""", +) + +entry( + index = 98, + label = "C12H15 <=> C12H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.98e+10, 's^-1'), + n = 0.21, + Ea = (45.773, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 99, + label = "C6H11 <=> C6H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.44e+10, 's^-1'), + n = 0.21, + Ea = (6.86176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 100, + label = "C4H7 <=> C4H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.84e+10, 's^-1'), + n = 0.21, + Ea = (36.7355, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H +""", +) + +entry( + index = 101, + label = "C5H9 <=> C5H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.57e+11, 's^-1'), + n = 0.21, + Ea = (37.656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHNd +""", +) + +entry( + index = 102, + label = "C6H11-3 <=> C6H11-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.06e+10, 's^-1'), + n = 0.21, + Ea = (35.8569, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 103, + label = "C6H9-3 <=> C6H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.44e+11, 's^-1'), + n = 0.21, + Ea = (71.8811, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHCd +""", +) + +entry( + index = 104, + label = "C7H11-3 <=> C7H11-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.99e+10, 's^-1'), + n = 0.21, + Ea = (74.4334, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 105, + label = "C6H7-3 <=> C6H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.88e+11, 's^-1'), + n = 0.21, + Ea = (60.6262, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHCt +""", +) + +entry( + index = 106, + label = "C7H9-9 <=> C7H9-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.98e+11, 's^-1'), + n = 0.21, + Ea = (64.8938, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 107, + label = "C4H7 <=> C4H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.44e+11, 's^-1'), + n = 0.21, + Ea = (25.9826, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 108, + label = "C5H9-3 <=> C5H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.04e+11, 's^-1'), + n = 0.21, + Ea = (36.1916, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 109, + label = "C6H11-5 <=> C6H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.7e+12, 's^-1'), + n = 0.21, + Ea = (37.1121, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 110, + label = "C7H13-5 <=> C7H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.47e+11, 's^-1'), + n = 0.21, + Ea = (35.313, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 111, + label = "C7H11-5 <=> C7H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.72e+12, 's^-1'), + n = 0.21, + Ea = (71.3372, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 112, + label = "C8H13-5 <=> C8H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.39e+11, 's^-1'), + n = 0.21, + Ea = (73.8894, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 113, + label = "C7H9-11 <=> C7H9-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.97e+12, 's^-1'), + n = 0.21, + Ea = (60.0822, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 114, + label = "C8H11-5 <=> C8H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.08e+12, 's^-1'), + n = 0.21, + Ea = (64.3499, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 115, + label = "C4H7 <=> C4H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.81e+12, 's^-1'), + n = 0.21, + Ea = (25.4387, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 116, + label = "C6H11-7 <=> C6H11-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.77e+11, 's^-1'), + n = 0.21, + Ea = (35.0619, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 117, + label = "C7H13-7 <=> C7H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.53e+12, 's^-1'), + n = 0.21, + Ea = (35.9824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 118, + label = "C8H15-7 <=> C8H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.42e+12, 's^-1'), + n = 0.21, + Ea = (34.1833, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 119, + label = "C8H13-7 <=> C8H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.58e+12, 's^-1'), + n = 0.21, + Ea = (70.1657, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 120, + label = "C9H15-9 <=> C9H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.41e+12, 's^-1'), + n = 0.21, + Ea = (72.7179, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 121, + label = "C8H11-7 <=> C8H11-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.31e+12, 's^-1'), + n = 0.21, + Ea = (58.9526, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 122, + label = "C9H13-9 <=> C9H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.48e+12, 's^-1'), + n = 0.21, + Ea = (63.1784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 123, + label = "C4H7 <=> C4H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.31e+13, 's^-1'), + n = 0.21, + Ea = (24.309, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 124, + label = "C6H9-9 <=> C6H9-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.34e+11, 's^-1'), + n = 0.21, + Ea = (23.3886, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 125, + label = "C7H11-7 <=> C7H11-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.56e+12, 's^-1'), + n = 0.21, + Ea = (24.309, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 126, + label = "C8H13-9 <=> C8H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.9e+11, 's^-1'), + n = 0.21, + Ea = (22.5099, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 127, + label = "C8H11-9 <=> C8H11-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.31e+12, 's^-1'), + n = 0.21, + Ea = (58.5342, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 128, + label = "C9H13-11 <=> C9H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.86e+11, 's^-1'), + n = 0.21, + Ea = (61.0864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 129, + label = "C8H9 <=> C8H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.14e+12, 's^-1'), + n = 0.21, + Ea = (47.2792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 130, + label = "C9H11-5 <=> C9H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+12, 's^-1'), + n = 0.21, + Ea = (51.5469, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 131, + label = "C4H7 <=> C4H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.52e+12, 's^-1'), + n = 0.21, + Ea = (12.6357, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 132, + label = "C7H11-9 <=> C7H11-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.8e+11, 's^-1'), + n = 0.21, + Ea = (24.3927, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 133, + label = "C8H13-11 <=> C8H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.87e+12, 's^-1'), + n = 0.21, + Ea = (25.3132, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 134, + label = "C9H15-11 <=> C9H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.88e+11, 's^-1'), + n = 0.21, + Ea = (23.5141, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 135, + label = "C9H13-13 <=> C9H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.97e+12, 's^-1'), + n = 0.21, + Ea = (59.4965, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 136, + label = "C10H15-11 <=> C10H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.82e+11, 's^-1'), + n = 0.21, + Ea = (62.0487, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 137, + label = "C9H11-7 <=> C9H11-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.37e+12, 's^-1'), + n = 0.21, + Ea = (48.2834, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 138, + label = "C10H13-5 <=> C10H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.44e+12, 's^-1'), + n = 0.21, + Ea = (52.5092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 139, + label = "C4H7 <=> C4H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.42e+12, 's^-1'), + n = 0.21, + Ea = (13.6398, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 140, + label = "C6H7-5 <=> C6H7-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.07e+11, 's^-1'), + n = 0.21, + Ea = (22.6773, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_cs2H +""", +) + +entry( + index = 141, + label = "C7H9-13 <=> C7H9-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.39e+12, 's^-1'), + n = 0.21, + Ea = (23.5978, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHNd +""", +) + +entry( + index = 142, + label = "C8H11-11 <=> C8H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.06e+12, 's^-1'), + n = 0.21, + Ea = (21.7986, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 143, + label = "C8H9-3 <=> C8H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.17e+12, 's^-1'), + n = 0.21, + Ea = (57.781, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHCd +""", +) + +entry( + index = 144, + label = "C9H11-9 <=> C9H11-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.05e+12, 's^-1'), + n = 0.21, + Ea = (60.3333, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 145, + label = "C8H7 <=> C8H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.48e+12, 's^-1'), + n = 0.21, + Ea = (46.5679, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHCt +""", +) + +entry( + index = 146, + label = "C9H9-13 <=> C9H9-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.61e+12, 's^-1'), + n = 0.21, + Ea = (50.7938, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 147, + label = "C4H7 <=> C4H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.81e+12, 's^-1'), + n = 0.21, + Ea = (11.9244, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 148, + label = "C7H9-15 <=> C7H9-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.95e+11, 's^-1'), + n = 0.21, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H +""", +) + +entry( + index = 149, + label = "C8H11-13 <=> C8H11-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.97e+12, 's^-1'), + n = 0.21, + Ea = (24.7693, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd +""", +) + +entry( + index = 150, + label = "C9H13-15 <=> C9H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.19e+11, 's^-1'), + n = 0.21, + Ea = (22.9702, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 151, + label = "C9H11-11 <=> C9H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.18e+12, 's^-1'), + n = 0.21, + Ea = (58.9944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd +""", +) + +entry( + index = 152, + label = "C10H13-7 <=> C10H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.13e+11, 's^-1'), + n = 0.21, + Ea = (61.5466, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 153, + label = "C9H9-15 <=> C9H9-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.44e+12, 's^-1'), + n = 0.21, + Ea = (47.7394, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt +""", +) + +entry( + index = 154, + label = "C10H11-11 <=> C10H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.52e+12, 's^-1'), + n = 0.21, + Ea = (52.0071, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 155, + label = "C4H7 <=> C4H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.71e+12, 's^-1'), + n = 0.21, + Ea = (13.0959, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 156, + label = "C5H9-5 <=> C5H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.52e+10, 's^-1'), + n = 0.21, + Ea = (71.0862, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H +""", +) + +entry( + index = 157, + label = "C6H11-9 <=> C6H11-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.02e+11, 's^-1'), + n = 0.21, + Ea = (72.0066, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHNd +""", +) + +entry( + index = 158, + label = "C7H13-9 <=> C7H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.19e+10, 's^-1'), + n = 0.21, + Ea = (70.2075, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 159, + label = "C7H11-11 <=> C7H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.15e+11, 's^-1'), + n = 0.21, + Ea = (106.232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHCd +""", +) + +entry( + index = 160, + label = "C8H13-13 <=> C8H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.16e+10, 's^-1'), + n = 0.21, + Ea = (108.784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 161, + label = "C7H9-17 <=> C7H9-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.43e+10, 's^-1'), + n = 0.21, + Ea = (94.9768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHCt +""", +) + +entry( + index = 162, + label = "C8H11-15 <=> C8H11-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.82e+10, 's^-1'), + n = 0.21, + Ea = (99.2445, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 163, + label = "C5H9-5 <=> C5H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.94e+11, 's^-1'), + n = 0.21, + Ea = (60.3333, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 164, + label = "C6H11-11 <=> C6H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.6e+11, 's^-1'), + n = 0.21, + Ea = (70.5422, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 165, + label = "C7H13-11 <=> C7H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.07e+12, 's^-1'), + n = 0.21, + Ea = (71.4627, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 166, + label = "C8H15-9 <=> C8H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.35e+11, 's^-1'), + n = 0.21, + Ea = (69.6636, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 167, + label = "C8H13-15 <=> C8H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.26e+12, 's^-1'), + n = 0.21, + Ea = (105.688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 168, + label = "C9H15-13 <=> C9H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.32e+11, 's^-1'), + n = 0.21, + Ea = (108.24, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 169, + label = "C8H11-17 <=> C8H11-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.81e+11, 's^-1'), + n = 0.21, + Ea = (94.4329, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 170, + label = "C9H13-17 <=> C9H13-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.22e+11, 's^-1'), + n = 0.21, + Ea = (98.7006, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 171, + label = "C5H9-5 <=> C5H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.09e+12, 's^-1'), + n = 0.21, + Ea = (59.7894, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 172, + label = "C7H13-13 <=> C7H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.68e+11, 's^-1'), + n = 0.21, + Ea = (69.4126, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 173, + label = "C8H15-11 <=> C8H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.79e+12, 's^-1'), + n = 0.21, + Ea = (70.333, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 174, + label = "C9H17-5 <=> C9H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.62e+11, 's^-1'), + n = 0.21, + Ea = (68.5339, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 175, + label = "C9H15-15 <=> C9H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.79e+12, 's^-1'), + n = 0.21, + Ea = (104.516, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 176, + label = "C10H17-9 <=> C10H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.57e+11, 's^-1'), + n = 0.21, + Ea = (107.069, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 177, + label = "C9H13-19 <=> C9H13-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.31e+12, 's^-1'), + n = 0.21, + Ea = (93.3032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 178, + label = "C10H15-13 <=> C10H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.38e+12, 's^-1'), + n = 0.21, + Ea = (97.529, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 179, + label = "C5H9-5 <=> C5H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.18e+12, 's^-1'), + n = 0.21, + Ea = (58.6597, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 180, + label = "C7H11-13 <=> C7H11-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.25e+10, 's^-1'), + n = 0.21, + Ea = (57.7392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 181, + label = "C8H13-17 <=> C8H13-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.19e+11, 's^-1'), + n = 0.21, + Ea = (58.6597, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 182, + label = "C9H15-17 <=> C9H15-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.94e+11, 's^-1'), + n = 0.21, + Ea = (56.8606, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 183, + label = "C9H13-21 <=> C9H13-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.31e+12, 's^-1'), + n = 0.21, + Ea = (92.843, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 184, + label = "C10H15-15 <=> C10H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.92e+11, 's^-1'), + n = 0.21, + Ea = (95.437, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 185, + label = "C9H11-13 <=> C9H11-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.52e+11, 's^-1'), + n = 0.21, + Ea = (81.6298, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 186, + label = "C10H13-9 <=> C10H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.76e+11, 's^-1'), + n = 0.21, + Ea = (85.8975, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 187, + label = "C5H9-5 <=> C5H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.79e+12, 's^-1'), + n = 0.21, + Ea = (46.9863, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 188, + label = "C8H13-19 <=> C8H13-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.11e+11, 's^-1'), + n = 0.21, + Ea = (58.7434, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 189, + label = "C9H15-19 <=> C9H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.41e+11, 's^-1'), + n = 0.21, + Ea = (59.6638, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 190, + label = "C10H17-11 <=> C10H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.32e+11, 's^-1'), + n = 0.21, + Ea = (57.8647, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 191, + label = "C10H15-17 <=> C10H15-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.57e+12, 's^-1'), + n = 0.21, + Ea = (93.8471, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 192, + label = "C11H17-9 <=> C11H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.3e+11, 's^-1'), + n = 0.21, + Ea = (96.3994, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 193, + label = "C10H13-11 <=> C10H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.42e+11, 's^-1'), + n = 0.21, + Ea = (82.634, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 194, + label = "C11H15-9 <=> C11H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.7e+11, 's^-1'), + n = 0.21, + Ea = (86.8598, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 195, + label = "C5H9-5 <=> C5H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.14e+12, 's^-1'), + n = 0.21, + Ea = (47.9905, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 196, + label = "C7H9-19 <=> C7H9-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.01e+11, 's^-1'), + n = 0.21, + Ea = (57.0279, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H +""", +) + +entry( + index = 197, + label = "C8H11-19 <=> C8H11-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.34e+12, 's^-1'), + n = 0.21, + Ea = (57.9484, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd +""", +) + +entry( + index = 198, + label = "C9H13-23 <=> C9H13-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.21e+11, 's^-1'), + n = 0.21, + Ea = (56.1493, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 199, + label = "C9H11-15 <=> C9H11-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.84e+12, 's^-1'), + n = 0.21, + Ea = (92.1317, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd +""", +) + +entry( + index = 200, + label = "C10H13-13 <=> C10H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.17e+11, 's^-1'), + n = 0.21, + Ea = (94.6839, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 201, + label = "C9H9-17 <=> C9H9-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.8e+11, 's^-1'), + n = 0.21, + Ea = (80.9186, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt +""", +) + +entry( + index = 202, + label = "C10H11-13 <=> C10H11-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.03e+12, 's^-1'), + n = 0.21, + Ea = (85.1444, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 203, + label = "C5H9-5 <=> C5H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.88e+12, 's^-1'), + n = 0.21, + Ea = (46.275, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 204, + label = "C8H11-21 <=> C8H11-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.17e+11, 's^-1'), + n = 0.21, + Ea = (58.1994, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H +""", +) + +entry( + index = 205, + label = "C9H13-25 <=> C9H13-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.81e+11, 's^-1'), + n = 0.21, + Ea = (59.1199, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd +""", +) + +entry( + index = 206, + label = "C10H15-19 <=> C10H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.45e+11, 's^-1'), + n = 0.21, + Ea = (57.3208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 207, + label = "C10H13-15 <=> C10H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.65e+12, 's^-1'), + n = 0.21, + Ea = (93.3032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd +""", +) + +entry( + index = 208, + label = "C11H15-11 <=> C11H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.43e+11, 's^-1'), + n = 0.21, + Ea = (95.8973, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 209, + label = "C10H11-15 <=> C10H11-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.71e+11, 's^-1'), + n = 0.21, + Ea = (82.0901, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt +""", +) + +entry( + index = 210, + label = "C11H13-5 <=> C11H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.01e+11, 's^-1'), + n = 0.21, + Ea = (86.3159, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 211, + label = "C5H9-5 <=> C5H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.26e+12, 's^-1'), + n = 0.21, + Ea = (47.4466, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 212, + label = "C6H9 <=> C6H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.69e+10, 's^-1'), + n = 0.21, + Ea = (91.6714, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_cs2H +""", +) + +entry( + index = 213, + label = "C7H11-15 <=> C7H11-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.13e+11, 's^-1'), + n = 0.21, + Ea = (92.5919, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csHNd +""", +) + +entry( + index = 214, + label = "C8H13-21 <=> C8H13-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.55e+10, 's^-1'), + n = 0.21, + Ea = (90.7928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 215, + label = "C8H11-23 <=> C8H11-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+11, 's^-1'), + n = 0.21, + Ea = (126.775, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csHCd +""", +) + +entry( + index = 216, + label = "C9H13-27 <=> C9H13-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.52e+10, 's^-1'), + n = 0.21, + Ea = (129.327, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 217, + label = "C8H9-5 <=> C8H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.27e+10, 's^-1'), + n = 0.21, + Ea = (115.562, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csHCt +""", +) + +entry( + index = 218, + label = "C9H11-17 <=> C9H11-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.7e+10, 's^-1'), + n = 0.21, + Ea = (119.788, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 219, + label = "C6H9 <=> C6H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.27e+11, 's^-1'), + n = 0.21, + Ea = (80.9186, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 220, + label = "C7H11-17 <=> C7H11-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.78e+11, 's^-1'), + n = 0.21, + Ea = (91.1275, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 221, + label = "C8H13-23 <=> C8H13-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.19e+12, 's^-1'), + n = 0.21, + Ea = (92.048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 222, + label = "C9H15-21 <=> C9H15-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.73e+11, 's^-1'), + n = 0.21, + Ea = (90.2489, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 223, + label = "C9H13-29 <=> C9H13-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.52e+12, 's^-1'), + n = 0.21, + Ea = (126.231, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 224, + label = "C10H15-21 <=> C10H15-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.69e+11, 's^-1'), + n = 0.21, + Ea = (128.784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 225, + label = "C9H11-19 <=> C9H11-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.69e+11, 's^-1'), + n = 0.21, + Ea = (115.018, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 226, + label = "C10H13-17 <=> C10H13-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.14e+11, 's^-1'), + n = 0.21, + Ea = (119.244, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 227, + label = "C6H9 <=> C6H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.44e+12, 's^-1'), + n = 0.21, + Ea = (80.3746, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 228, + label = "C8H13-25 <=> C8H13-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.98e+11, 's^-1'), + n = 0.21, + Ea = (89.956, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 229, + label = "C9H15-23 <=> C9H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.99e+12, 's^-1'), + n = 0.21, + Ea = (90.8765, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 230, + label = "C10H17-13 <=> C10H17-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.25e+11, 's^-1'), + n = 0.21, + Ea = (89.0774, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 231, + label = "C10H15-23 <=> C10H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.22e+12, 's^-1'), + n = 0.21, + Ea = (125.102, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 232, + label = "C11H17-11 <=> C11H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.19e+11, 's^-1'), + n = 0.21, + Ea = (127.654, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 233, + label = "C10H13-19 <=> C10H13-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.46e+12, 's^-1'), + n = 0.21, + Ea = (113.847, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 234, + label = "C11H15-13 <=> C11H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.53e+12, 's^-1'), + n = 0.21, + Ea = (118.114, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 235, + label = "C6H9 <=> C6H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.77e+12, 's^-1'), + n = 0.21, + Ea = (79.2031, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 236, + label = "C8H11-25 <=> C8H11-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.03e+11, 's^-1'), + n = 0.21, + Ea = (78.2826, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 237, + label = "C9H13-31 <=> C9H13-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.88e+11, 's^-1'), + n = 0.21, + Ea = (79.2031, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 238, + label = "C10H15-25 <=> C10H15-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.16e+11, 's^-1'), + n = 0.21, + Ea = (77.404, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 239, + label = "C10H13-21 <=> C10H13-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.46e+12, 's^-1'), + n = 0.21, + Ea = (113.428, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 240, + label = "C11H15-15 <=> C11H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.14e+11, 's^-1'), + n = 0.21, + Ea = (115.98, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 241, + label = "C10H11-17 <=> C10H11-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.03e+11, 's^-1'), + n = 0.21, + Ea = (102.173, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 242, + label = "C11H13-7 <=> C11H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.29e+11, 's^-1'), + n = 0.21, + Ea = (106.441, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 243, + label = "C6H9 <=> C6H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.99e+12, 's^-1'), + n = 0.21, + Ea = (67.5298, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 244, + label = "C9H13-33 <=> C9H13-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.23e+11, 's^-1'), + n = 0.21, + Ea = (79.2868, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 245, + label = "C10H15-27 <=> C10H15-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.25e+11, 's^-1'), + n = 0.21, + Ea = (80.2073, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 246, + label = "C11H17-13 <=> C11H17-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.59e+11, 's^-1'), + n = 0.21, + Ea = (78.4082, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 247, + label = "C11H15-17 <=> C11H15-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.75e+12, 's^-1'), + n = 0.21, + Ea = (114.432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 248, + label = "C12H17-5 <=> C12H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.56e+11, 's^-1'), + n = 0.21, + Ea = (116.985, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 249, + label = "C11H13-9 <=> C11H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.03e+11, 's^-1'), + n = 0.21, + Ea = (103.177, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 250, + label = "C12H15-3 <=> C12H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.34e+11, 's^-1'), + n = 0.21, + Ea = (107.445, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 251, + label = "C6H9 <=> C6H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.39e+12, 's^-1'), + n = 0.21, + Ea = (68.5339, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 252, + label = "C8H9-7 <=> C8H9-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.23e+11, 's^-1'), + n = 0.21, + Ea = (77.5714, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H +""", +) + +entry( + index = 253, + label = "C9H11-21 <=> C9H11-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.49e+12, 's^-1'), + n = 0.21, + Ea = (78.4918, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd +""", +) + +entry( + index = 254, + label = "C10H13-23 <=> C10H13-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.68e+11, 's^-1'), + n = 0.21, + Ea = (76.6927, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 255, + label = "C10H11-19 <=> C10H11-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.16e+12, 's^-1'), + n = 0.21, + Ea = (112.717, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd +""", +) + +entry( + index = 256, + label = "C11H13-11 <=> C11H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.64e+11, 's^-1'), + n = 0.21, + Ea = (115.269, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 257, + label = "C10H9-17 <=> C10H9-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.09e+12, 's^-1'), + n = 0.21, + Ea = (101.462, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt +""", +) + +entry( + index = 258, + label = "C11H11 <=> C11H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.15e+12, 's^-1'), + n = 0.21, + Ea = (105.73, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 259, + label = "C6H9 <=> C6H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.32e+12, 's^-1'), + n = 0.21, + Ea = (66.8185, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 260, + label = "C9H11-23 <=> C9H11-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.3e+11, 's^-1'), + n = 0.21, + Ea = (78.7429, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H +""", +) + +entry( + index = 261, + label = "C10H13-25 <=> C10H13-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.69e+11, 's^-1'), + n = 0.21, + Ea = (79.6634, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd +""", +) + +entry( + index = 262, + label = "C11H15-19 <=> C11H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.73e+11, 's^-1'), + n = 0.21, + Ea = (77.8642, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 263, + label = "C11H13-13 <=> C11H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.84e+12, 's^-1'), + n = 0.21, + Ea = (113.888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd +""", +) + +entry( + index = 264, + label = "C12H15-5 <=> C12H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.7e+11, 's^-1'), + n = 0.21, + Ea = (116.441, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 265, + label = "C11H11-3 <=> C11H11-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.35e+11, 's^-1'), + n = 0.21, + Ea = (102.634, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt +""", +) + +entry( + index = 266, + label = "C12H13 <=> C12H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.68e+11, 's^-1'), + n = 0.21, + Ea = (106.901, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 267, + label = "C6H9 <=> C6H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.51e+12, 's^-1'), + n = 0.21, + Ea = (67.99, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 268, + label = "C7H13-15 <=> C7H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.71e+09, 's^-1'), + n = 0.21, + Ea = (36.61, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_cs2H +""", +) + +entry( + index = 269, + label = "C8H15-13 <=> C8H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.14e+10, 's^-1'), + n = 0.21, + Ea = (37.5305, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHNd +""", +) + +entry( + index = 270, + label = "C9H17-7 <=> C9H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.59e+09, 's^-1'), + n = 0.21, + Ea = (35.7314, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 271, + label = "C9H15-25 <=> C9H15-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.42e+10, 's^-1'), + n = 0.21, + Ea = (71.7556, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHCd +""", +) + +entry( + index = 272, + label = "C10H17-15 <=> C10H17-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.56e+09, 's^-1'), + n = 0.21, + Ea = (74.3078, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 273, + label = "C9H13-35 <=> C9H13-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.36e+09, 's^-1'), + n = 0.21, + Ea = (60.5006, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHCt +""", +) + +entry( + index = 274, + label = "C10H15-29 <=> C10H15-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.8e+09, 's^-1'), + n = 0.21, + Ea = (64.7683, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 275, + label = "C7H13-15 <=> C7H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.31e+10, 's^-1'), + n = 0.21, + Ea = (25.8571, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 276, + label = "C8H15-15 <=> C8H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.8e+10, 's^-1'), + n = 0.21, + Ea = (36.0661, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 277, + label = "C9H17-9 <=> C9H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+11, 's^-1'), + n = 0.21, + Ea = (36.9866, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 278, + label = "C10H19-3 <=> C10H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.77e+10, 's^-1'), + n = 0.21, + Ea = (35.1874, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 279, + label = "C10H17-17 <=> C10H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.54e+11, 's^-1'), + n = 0.21, + Ea = (71.2117, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 280, + label = "C11H19-5 <=> C11H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.74e+10, 's^-1'), + n = 0.21, + Ea = (73.7639, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 281, + label = "C10H15-31 <=> C10H15-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.78e+10, 's^-1'), + n = 0.21, + Ea = (59.9567, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 282, + label = "C11H17-15 <=> C11H17-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.24e+10, 's^-1'), + n = 0.21, + Ea = (64.2244, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 283, + label = "C7H13-15 <=> C7H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.48e+11, 's^-1'), + n = 0.21, + Ea = (25.3132, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 284, + label = "C9H17-11 <=> C9H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.01e+10, 's^-1'), + n = 0.21, + Ea = (34.9364, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 285, + label = "C10H19-5 <=> C10H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.01e+11, 's^-1'), + n = 0.21, + Ea = (35.8569, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 286, + label = "C11H21 <=> C11H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.32e+10, 's^-1'), + n = 0.21, + Ea = (34.0578, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 287, + label = "C11H19-7 <=> C11H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.26e+11, 's^-1'), + n = 0.21, + Ea = (70.0402, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 288, + label = "C12H21 <=> C12H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.26e+10, 's^-1'), + n = 0.21, + Ea = (72.5924, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 289, + label = "C11H17-17 <=> C11H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.47e+11, 's^-1'), + n = 0.21, + Ea = (58.827, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 290, + label = "C12H19-3 <=> C12H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.55e+11, 's^-1'), + n = 0.21, + Ea = (63.0529, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 291, + label = "C7H13-15 <=> C7H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.83e+11, 's^-1'), + n = 0.21, + Ea = (24.1835, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 292, + label = "C9H15-27 <=> C9H15-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.04e+10, 's^-1'), + n = 0.21, + Ea = (23.263, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 293, + label = "C10H17-19 <=> C10H17-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.96e+10, 's^-1'), + n = 0.21, + Ea = (24.1835, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 294, + label = "C11H19-9 <=> C11H19-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.18e+10, 's^-1'), + n = 0.21, + Ea = (22.3844, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 295, + label = "C11H17-19 <=> C11H17-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.47e+11, 's^-1'), + n = 0.21, + Ea = (58.3668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 296, + label = "C12H19-5 <=> C12H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.16e+10, 's^-1'), + n = 0.21, + Ea = (60.9609, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 297, + label = "C11H15-21 <=> C11H15-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.08e+10, 's^-1'), + n = 0.21, + Ea = (47.1537, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 298, + label = "C12H17-7 <=> C12H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.35e+10, 's^-1'), + n = 0.21, + Ea = (51.4214, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 299, + label = "C7H13-15 <=> C7H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.01e+11, 's^-1'), + n = 0.21, + Ea = (12.5102, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 300, + label = "C10H17-21 <=> C10H17-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.25e+10, 's^-1'), + n = 0.21, + Ea = (24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H +""", +) + +entry( + index = 301, + label = "C11H19-11 <=> C11H19-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.34e+10, 's^-1'), + n = 0.21, + Ea = (25.1877, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd +""", +) + +entry( + index = 302, + label = "C12H21-3 <=> C12H21-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.62e+10, 's^-1'), + n = 0.21, + Ea = (23.3886, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 303, + label = "C12H19-7 <=> C12H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.77e+11, 's^-1'), + n = 0.21, + Ea = (59.371, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd +""", +) + +entry( + index = 304, + label = "C13H21 <=> C13H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.59e+10, 's^-1'), + n = 0.21, + Ea = (61.9232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 305, + label = "C12H17-9 <=> C12H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.09e+10, 's^-1'), + n = 0.21, + Ea = (48.1578, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt +""", +) + +entry( + index = 306, + label = "C13H19 <=> C13H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.41e+10, 's^-1'), + n = 0.21, + Ea = (52.3837, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 307, + label = "C7H13-15 <=> C7H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.41e+11, 's^-1'), + n = 0.21, + Ea = (13.5143, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 308, + label = "C9H13-37 <=> C9H13-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.26e+10, 's^-1'), + n = 0.21, + Ea = (22.5518, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H +""", +) + +entry( + index = 309, + label = "C10H15-33 <=> C10H15-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.51e+11, 's^-1'), + n = 0.21, + Ea = (23.4722, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd +""", +) + +entry( + index = 310, + label = "C11H17-21 <=> C11H17-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.73e+10, 's^-1'), + n = 0.21, + Ea = (21.6731, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 311, + label = "C11H15-23 <=> C11H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.19e+11, 's^-1'), + n = 0.21, + Ea = (57.6555, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd +""", +) + +entry( + index = 312, + label = "C12H17-11 <=> C12H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.69e+10, 's^-1'), + n = 0.21, + Ea = (60.2078, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 313, + label = "C11H13-15 <=> C11H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.1e+11, 's^-1'), + n = 0.21, + Ea = (46.4424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt +""", +) + +entry( + index = 314, + label = "C12H15-7 <=> C12H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.16e+11, 's^-1'), + n = 0.21, + Ea = (50.6682, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 315, + label = "C7H13-15 <=> C7H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.37e+11, 's^-1'), + n = 0.21, + Ea = (11.7989, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH +""", +) + +entry( + index = 316, + label = "C10H15-35 <=> C10H15-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.31e+10, 's^-1'), + n = 0.21, + Ea = (23.7233, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H +""", +) + +entry( + index = 317, + label = "C11H17-23 <=> C11H17-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.79e+10, 's^-1'), + n = 0.21, + Ea = (24.6438, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd +""", +) + +entry( + index = 318, + label = "C12H19-9 <=> C12H19-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.76e+10, 's^-1'), + n = 0.21, + Ea = (22.8446, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd +""", +) + +entry( + index = 319, + label = "C12H17-13 <=> C12H17-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.86e+11, 's^-1'), + n = 0.21, + Ea = (58.827, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd +""", +) + +entry( + index = 320, + label = "C13H19-3 <=> C13H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.73e+10, 's^-1'), + n = 0.21, + Ea = (61.4211, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd +""", +) + +entry( + index = 321, + label = "C12H15-9 <=> C12H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.42e+10, 's^-1'), + n = 0.21, + Ea = (47.6139, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt +""", +) + +entry( + index = 322, + label = "C13H17 <=> C13H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.76e+10, 's^-1'), + n = 0.21, + Ea = (51.8816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt +""", +) + +entry( + index = 323, + label = "C7H13-15 <=> C7H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.54e+11, 's^-1'), + n = 0.21, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Aaron Vandeputte small GA method""", + longDesc = +u""" +Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH +""", +) + From e4d9729dc9463d0dcb4ebc18483c60107db3298d Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 13:01:38 -0400 Subject: [PATCH 25/68] intra_subsitutionCS_isomerization rules to training reactions --- .../groups.py | 82 +++++++++---------- .../rules.py | 45 ---------- .../training/dictionary.txt | 74 +++++++++++++++++ .../training/reactions.py | 60 ++++++++++++++ 4 files changed, 175 insertions(+), 86 deletions(-) diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py index c2e2ff8e7d..a2df99bfbd 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py @@ -10,8 +10,8 @@ template(reactants=["XSYJ"], products=["XYSJ"], ownReverse=False) reverse = "Ring_Opening_bySradical" - reversible = True + recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -53,9 +53,9 @@ label = "XSR3J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *2 S2s u0 p2 c0 {1,[S,D]} {3,S} -3 *1 C u0 {2,S} +1 *2 S2s u0 p2 c0 {2,[S,D]} {3,S} +2 *3 R!H u1 {1,[S,D]} +3 *1 C u0 {1,S} """, kinetics = None, ) @@ -65,9 +65,9 @@ label = "XSR3J_S", group = """ -1 *3 R!H u1 {2,S} -2 *2 S2s u0 p2 c0 {1,S} {3,S} -3 *1 C u0 {2,S} +1 *2 S2s u0 p2 c0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *1 C u0 {1,S} """, kinetics = None, ) @@ -77,10 +77,10 @@ label = "XSR4J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *2 S2s u0 p2 c0 {2,[S,D]} {4,S} -4 *1 C u0 {3,S} +1 *4 R!H u0 {2,[S,D]} {3,[S,D]} +2 *2 S2s u0 p2 c0 {1,[S,D]} {4,S} +3 *3 R!H u1 {1,[S,D]} +4 *1 C u0 {2,S} """, kinetics = None, ) @@ -90,10 +90,10 @@ label = "XSR4J_SS", group = """ -1 *3 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 S2s u0 p2 c0 {2,S} {4,S} -4 *1 C u0 {3,S} +1 *4 R!H u0 {2,S} {3,S} +2 *2 S2s u0 p2 c0 {1,S} {4,S} +3 *3 R!H u1 {1,S} +4 *1 C u0 {2,S} """, kinetics = None, ) @@ -103,10 +103,10 @@ label = "XSR4J_SS_Cs", group = """ -1 *3 R!H u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} -3 *2 S2s u0 p2 c0 {2,S} {4,S} -4 *1 C u0 {3,S} +1 *4 Cs u0 {2,S} {3,S} +2 *2 S2s u0 p2 c0 {1,S} {4,S} +3 *3 R!H u1 {1,S} +4 *1 C u0 {2,S} """, kinetics = None, ) @@ -116,10 +116,10 @@ label = "XSR4J_SS_Ss", group = """ -1 *3 R!H u1 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 *2 S2s u0 p2 c0 {2,S} {4,S} -4 *1 C u0 {3,S} +1 *4 S2s u0 {2,S} {3,S} +2 *2 S2s u0 p2 c0 {1,S} {4,S} +3 *3 R!H u1 {1,S} +4 *1 C u0 {2,S} """, kinetics = None, ) @@ -142,11 +142,11 @@ label = "XSR5J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *5 R!H u0 {2,[S,D]} {4,[S,D]} -4 *2 S2s u0 p2 c0 {3,[S,D]} {5,S} -5 *1 C u0 {4,S} +1 *5 R!H u0 {2,[S,D]} {3,[S,D]} +2 *4 R!H u0 {1,[S,D]} {4,[S,D]} +3 *2 S2s u0 p2 c0 {1,[S,D]} {5,S} +4 *3 R!H u1 {2,[S,D]} +5 *1 C u0 {3,S} """, kinetics = None, ) @@ -212,12 +212,12 @@ label = "XSR6J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *5 R!H u0 {2,[S,D]} {4,[S,D]} -4 *6 R!H u0 {3,[S,D]} {5,[S,D]} -5 *2 S2s u0 p2 c0 {4,[S,D]} {6,S} -6 *1 C u0 {5,S} +1 *5 R!H u0 {2,[S,D]} {3,[S,D]} +2 *6 R!H u0 {1,[S,D]} {4,[S,D]} +3 *4 R!H u0 {1,[S,D]} {5,[S,D]} +4 *2 S2s u0 p2 c0 {2,[S,D]} {6,S} +5 *3 R!H u1 {3,[S,D]} +6 *1 C u0 {4,S} """, kinetics = None, ) @@ -227,13 +227,13 @@ label = "XSR7J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *5 R!H u0 {2,[S,D]} {4,[S,D]} -4 *6 R!H u0 {3,[S,D]} {5,[S,D]} -5 *7 R!H u0 {4,[S,D]} {6,[S,D]} -6 *2 S2s u0 p2 c0 {5,[S,D]} {7,S} -7 *1 C u0 {6,S} +1 *6 R!H u0 {2,[S,D]} {3,[S,D]} +2 *5 R!H u0 {1,[S,D]} {4,[S,D]} +3 *7 R!H u0 {1,[S,D]} {5,[S,D]} +4 *4 R!H u0 {2,[S,D]} {6,[S,D]} +5 *2 S2s u0 p2 c0 {3,[S,D]} {7,S} +6 *3 R!H u1 {4,[S,D]} +7 *1 C u0 {5,S} """, kinetics = None, ) diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/rules.py b/input/kinetics/families/intra_substitutionCS_isomerization/rules.py index e01f764495..2b4055ad2f 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/rules.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/rules.py @@ -21,48 +21,3 @@ shortDesc = u"""A. G. Vandeputte""", ) -entry( - index = 2, - label = "XSR3J_S;C-HHH;CsJ-HH", - kinetics = ArrheniusEP( - A = (1.03e+09, 's^-1'), - n = 1.057, - alpha = 0, - E0 = (45.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 3, - label = "XSR4J_SS_Cs;C-HHH;CsJ-HH", - kinetics = ArrheniusEP( - A = (6.76e+10, 's^-1'), - n = 0.394, - alpha = 0, - E0 = (45.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 4, - label = "XSR4J_SS_Ss;C-HHH;CsJ-HH", - kinetics = ArrheniusEP( - A = (1.51e+11, 's^-1'), - n = 0.327, - alpha = 0, - E0 = (55.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""A. G. Vandeputte""", -) - diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/training/dictionary.txt b/input/kinetics/families/intra_substitutionCS_isomerization/training/dictionary.txt index e69de29bb2..3089da1e13 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/training/dictionary.txt +++ b/input/kinetics/families/intra_substitutionCS_isomerization/training/dictionary.txt @@ -0,0 +1,74 @@ +C2H5S +multiplicity 2 +1 *2 S u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H5S-2 +multiplicity 2 +1 *2 S u1 p2 c0 {3,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H7S +multiplicity 2 +1 *2 S u0 p2 c0 {2,S} {3,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 *3 C u1 p0 c0 {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C3H7S-2 +multiplicity 2 +1 *2 S u1 p2 c0 {3,S} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C2H5S2 +multiplicity 2 +1 *2 S u0 p2 c0 {2,S} {3,S} +2 *4 S u0 p2 c0 {1,S} {4,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *3 C u1 p0 c0 {2,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H5S2-2 +multiplicity 2 +1 *4 S u0 p2 c0 {2,S} {3,S} +2 *2 S u1 p2 c0 {1,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/training/reactions.py b/input/kinetics/families/intra_substitutionCS_isomerization/training/reactions.py index fe14c4fbc4..ed652a24b4 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/training/reactions.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/training/reactions.py @@ -7,3 +7,63 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "C2H5S <=> C2H5S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.03e+09, 's^-1'), + n = 1.057, + Ea = (190.372, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: XSR3J_S;C-HHH;CsJ-HH +""", +) + +entry( + index = 2, + label = "C3H7S <=> C3H7S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.76e+10, 's^-1'), + n = 0.394, + Ea = (191.209, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: XSR4J_SS_Cs;C-HHH;CsJ-HH +""", +) + +entry( + index = 3, + label = "C2H5S2 <=> C2H5S2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.51e+11, 's^-1'), + n = 0.327, + Ea = (230.538, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: XSR4J_SS_Ss;C-HHH;CsJ-HH +""", +) + From 1ae626be4097d0acbbe0f3a5630bd0a211bea335 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 13:01:55 -0400 Subject: [PATCH 26/68] intra_substitutionS_cyclization rules to training reactions --- .../intra_substitutionS_cyclization/groups.py | 216 +++++++++--------- .../intra_substitutionS_cyclization/rules.py | 120 ---------- .../training/dictionary.txt | 190 +++++++++++++++ .../training/reactions.py | 160 +++++++++++++ 4 files changed, 458 insertions(+), 228 deletions(-) diff --git a/input/kinetics/families/intra_substitutionS_cyclization/groups.py b/input/kinetics/families/intra_substitutionS_cyclization/groups.py index 46a5ca9cca..03da1d54d4 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/groups.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/groups.py @@ -10,8 +10,8 @@ template(reactants=["XSYJ"], products=["SY", "XJ"], ownReverse=False) reverse = "Ring_OpeningS" - reversible = True + recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -54,10 +54,10 @@ label = "XSR3J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,S} -3 *1 S2s u0 p2 c0 {2,S} {4,S} -4 *2 R u0 {3,S} +1 *4 R!H u0 {2,S} {3,[S,D]} +2 *1 S2s u0 p2 c0 {1,S} {4,S} +3 *3 R!H u1 {1,[S,D]} +4 *2 R u0 {2,S} """, kinetics = None, ) @@ -67,10 +67,10 @@ label = "XSR3J_S", group = """ -1 *3 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *1 S2s u0 p2 c0 {2,S} {4,S} -4 *2 R u0 {3,S} +1 *4 R!H u0 {2,S} {3,S} +2 *1 S2s u0 p2 c0 {1,S} {4,S} +3 *3 R!H u1 {1,S} +4 *2 R u0 {2,S} """, kinetics = None, ) @@ -80,10 +80,10 @@ label = "XSR3J_S_Cs", group = """ -1 *3 R!H u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} -3 *1 S2s u0 p2 c0 {2,S} {4,S} -4 *2 R u0 {3,S} +1 *4 Cs u0 {2,S} {3,S} +2 *1 S2s u0 p2 c0 {1,S} {4,S} +3 *3 R!H u1 {1,S} +4 *2 R u0 {2,S} """, kinetics = None, ) @@ -93,10 +93,10 @@ label = "XSR3J_S_Ss", group = """ -1 *3 R!H u1 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 *1 S2s u0 p2 c0 {2,S} {4,S} -4 *2 R u0 {3,S} +1 *4 S2s u0 {2,S} {3,S} +2 *1 S2s u0 p2 c0 {1,S} {4,S} +3 *3 R!H u1 {1,S} +4 *2 R u0 {2,S} """, kinetics = None, ) @@ -119,11 +119,11 @@ label = "XSR4J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *5 R!H u0 {1,[S,D]} {3,[S,D]} -3 *4 R!H u0 {2,[S,D]} {4,S} -4 *1 S2s u0 p2 c0 {3,S} {5,S} -5 *2 R u0 {4,S} +1 *4 R!H u0 {2,[S,D]} {3,S} +2 *5 R!H u0 {1,[S,D]} {4,[S,D]} +3 *1 S2s u0 p2 c0 {1,S} {5,S} +4 *3 R!H u1 {2,[S,D]} +5 *2 R u0 {3,S} """, kinetics = None, ) @@ -189,12 +189,12 @@ label = "XSR5J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *5 R!H u0 {1,[S,D]} {3,[S,D]} -3 *6 R!H u0 {2,[S,D]} {4,[S,D]} -4 *4 R!H u0 {3,[S,D]} {5,S} -5 *1 S2s u0 p2 c0 {4,S} {6,S} -6 *2 R u0 {5,S} +1 *6 R!H u0 {2,[S,D]} {3,[S,D]} +2 *4 R!H u0 {1,[S,D]} {4,S} +3 *5 R!H u0 {1,[S,D]} {5,[S,D]} +4 *1 S2s u0 p2 c0 {2,S} {6,S} +5 *3 R!H u1 {3,[S,D]} +6 *2 R u0 {4,S} """, kinetics = None, ) @@ -204,12 +204,12 @@ label = "XSR5J_SSS", group = """ -1 *3 R!H u1 {2,S} -2 *5 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *4 R!H u0 {3,S} {5,S} -5 *1 S2s u0 p2 c0 {4,S} {6,S} -6 *2 R u0 {5,S} +1 *6 R!H u0 {2,S} {3,S} +2 *4 R!H u0 {1,S} {4,S} +3 *5 R!H u0 {1,S} {5,S} +4 *1 S2s u0 p2 c0 {2,S} {6,S} +5 *3 R!H u1 {3,S} +6 *2 R u0 {4,S} """, kinetics = None, ) @@ -219,12 +219,12 @@ label = "XSR5J_SSS_CsRCs", group = """ -1 *3 R!H u1 {2,S} -2 *5 Cs u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *4 Cs u0 {3,S} {5,S} -5 *1 S2s u0 p2 c0 {4,S} {6,S} -6 *2 R u0 {5,S} +1 *6 R!H u0 {2,S} {3,S} +2 *4 Cs u0 {1,S} {4,S} +3 *5 Cs u0 {1,S} {5,S} +4 *1 S2s u0 p2 c0 {2,S} {6,S} +5 *3 R!H u1 {3,S} +6 *2 R u0 {4,S} """, kinetics = None, ) @@ -339,13 +339,13 @@ label = "XSR6J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *5 R!H u0 {1,[S,D]} {3,[S,D]} -3 *6 R!H u0 {2,[S,D]} {4,[S,D]} -4 *7 R!H u0 {3,[S,D]} {5,[S,D]} -5 *4 R!H u0 {4,[S,D]} {6,S} -6 *1 S2s u0 p2 c0 {5,S} {7,S} -7 *2 R u0 {6,S} +1 *7 R!H u0 {2,[S,D]} {3,[S,D]} +2 *6 R!H u0 {1,[S,D]} {4,[S,D]} +3 *4 R!H u0 {1,[S,D]} {5,S} +4 *5 R!H u0 {2,[S,D]} {6,[S,D]} +5 *1 S2s u0 p2 c0 {3,S} {7,S} +6 *3 R!H u1 {4,[S,D]} +7 *2 R u0 {5,S} """, kinetics = None, ) @@ -355,13 +355,13 @@ label = "XSR6J_SSSS", group = """ -1 *3 R!H u1 {2,S} -2 *5 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *4 R!H u0 {4,S} {6,S} -6 *1 S2s u0 p2 c0 {5,S} {7,S} -7 *2 R u0 {6,S} +1 *7 R!H u0 {2,S} {3,S} +2 *6 R!H u0 {1,S} {4,S} +3 *4 R!H u0 {1,S} {5,S} +4 *5 R!H u0 {2,S} {6,S} +5 *1 S2s u0 p2 c0 {3,S} {7,S} +6 *3 R!H u1 {4,S} +7 *2 R u0 {5,S} """, kinetics = None, ) @@ -371,13 +371,13 @@ label = "XSR6J_SSSS_CsRRCs", group = """ -1 *3 R!H u1 {2,S} -2 *5 Cs u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *4 Cs u0 {4,S} {6,S} -6 *1 S2s u0 p2 c0 {5,S} {7,S} -7 *2 R u0 {6,S} +1 *7 R!H u0 {2,S} {3,S} +2 *6 R!H u0 {1,S} {4,S} +3 *4 Cs u0 {1,S} {5,S} +4 *5 Cs u0 {2,S} {6,S} +5 *1 S2s u0 p2 c0 {3,S} {7,S} +6 *3 R!H u1 {4,S} +7 *2 R u0 {5,S} """, kinetics = None, ) @@ -387,14 +387,14 @@ label = "XSR7J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *5 R!H u0 {1,[S,D]} {3,[S,D]} -3 *6 R!H u0 {2,[S,D]} {4,[S,D]} -4 *7 R!H u0 {3,[S,D]} {5,[S,D]} -5 *8 R!H u0 {4,[S,D]} {6,[S,D]} -6 *4 R!H u0 {5,[S,D]} {7,S} -7 *1 S2s u0 p2 c0 {6,S} {8,S} -8 *2 R u0 {7,S} +1 *7 R!H u0 {2,[S,D]} {3,[S,D]} +2 *8 R!H u0 {1,[S,D]} {4,[S,D]} +3 *6 R!H u0 {1,[S,D]} {5,[S,D]} +4 *4 R!H u0 {2,[S,D]} {6,S} +5 *5 R!H u0 {3,[S,D]} {7,[S,D]} +6 *1 S2s u0 p2 c0 {4,S} {8,S} +7 *3 R!H u1 {5,[S,D]} +8 *2 R u0 {6,S} """, kinetics = None, ) @@ -623,11 +623,11 @@ label = "S-Cs(NonDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 [H,Cs] u0 {2,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} +3 [H,Cs] u0 {1,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} """, kinetics = None, ) @@ -637,11 +637,11 @@ label = "S-Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 H u0 {2,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) @@ -651,11 +651,11 @@ label = "S-Cs(CsHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 H u0 {2,S} -4 H u0 {2,S} -5 Cs u0 {2,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) @@ -665,11 +665,11 @@ label = "S-Cs(CsCsH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 H u0 {2,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) @@ -679,11 +679,11 @@ label = "S-Cs(CsCsCs)", group = """ -1 *1 S2s u0 p2 c0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 Cs u0 {2,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} """, kinetics = None, ) @@ -693,11 +693,11 @@ label = "S-Cs(De)", group = """ -1 *1 S2s u0 p2 c0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {2,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 R u0 {1,S} +5 R u0 {1,S} """, kinetics = None, ) @@ -915,9 +915,9 @@ label = "S-S2s(H)", group = """ -1 *1 S2s u0 p2 c0 {2,S} -2 *2 S2s u0 {1,S} {3,S} -3 H u0 {2,S} +1 *2 S2s u0 {2,S} {3,S} +2 *1 S2s u0 p2 c0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -927,9 +927,9 @@ label = "S-S2s(Cs)", group = """ -1 *1 S2s u0 p2 c0 {2,S} -2 *2 S2s u0 {1,S} {3,S} -3 Cs u0 {2,S} +1 *2 S2s u0 {2,S} {3,S} +2 *1 S2s u0 p2 c0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -939,9 +939,9 @@ label = "S-S2s(S2s)", group = """ -1 *1 S2s u0 p2 c0 {2,S} -2 *2 S2s u0 {1,S} {3,S} -3 S2s u0 {2,S} +1 *2 S2s u0 {2,S} {3,S} +2 *1 S2s u0 p2 c0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/intra_substitutionS_cyclization/rules.py b/input/kinetics/families/intra_substitutionS_cyclization/rules.py index 2f7282ee92..87851463db 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/rules.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/rules.py @@ -21,123 +21,3 @@ shortDesc = u"""A. G. Vandeputte""", ) -entry( - index = 2, - label = "XSR3J_S_Cs;SsJ;S-H", - kinetics = ArrheniusEP( - A = (5.42e+09, 's^-1'), - n = 1.1, - alpha = 0, - E0 = (42.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 3, - label = "XSR3J_S_Cs;CsJ-HH;S-H", - kinetics = ArrheniusEP( - A = (9.34e+10, 's^-1'), - n = 0.6, - alpha = 1, - E0 = (35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 4, - label = "XSR3J_S_Ss;CsJ-HH;S-H", - kinetics = ArrheniusEP( - A = (3.04e+11, 's^-1'), - n = 0.5, - alpha = 2, - E0 = (40.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 5, - label = "XSR3J_S_Ss;SsJ;S-H", - kinetics = ArrheniusEP( - A = (9.65e+11, 's^-1'), - n = 1.1, - alpha = 0, - E0 = (33.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 6, - label = "XSR3J_S_Ss;CsJ-HH;S-Cs(HHH)", - kinetics = ArrheniusEP( - A = (1.76e+12, 's^-1'), - n = 0.2, - alpha = 0, - E0 = (34.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 7, - label = "XSR3J_S_Ss;CsJ-HH;S-S2s(H)", - kinetics = ArrheniusEP( - A = (2.65e+12, 's^-1'), - n = 0.1, - alpha = 0, - E0 = (12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 8, - label = "XSR5J_SSS_CsRCs;CsJ-CsH;S-Cs(NonDe)", - kinetics = ArrheniusEP( - A = (27000, 's^-1'), - n = 0, - alpha = 0, - E0 = (7.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""AA Calc""", -) - -entry( - index = 9, - label = "XSR6J_SSSS_CsRRCs;CsJ-CsH;S-Cs(NonDe)", - kinetics = ArrheniusEP( - A = (270, 's^-1'), - n = 0, - alpha = 0, - E0 = (6.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""AA Calc""", -) - diff --git a/input/kinetics/families/intra_substitutionS_cyclization/training/dictionary.txt b/input/kinetics/families/intra_substitutionS_cyclization/training/dictionary.txt index e69de29bb2..176db2b5ec 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/training/dictionary.txt +++ b/input/kinetics/families/intra_substitutionS_cyclization/training/dictionary.txt @@ -0,0 +1,190 @@ +CH3S2 +multiplicity 2 +1 *1 S u0 p2 c0 {3,S} {6,S} +2 *3 S u1 p2 c0 {3,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {1,S} + +CH2S2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u0 p2 c0 {1,S} {3,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +H +multiplicity 2 +1 *2 H u1 p0 c0 + +C2H5S +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {1,S} + +C2H4S +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3S2-2 +multiplicity 2 +1 *4 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {2,S} + +CH2S2-2 +1 *4 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {3,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +HS3 +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *4 S u0 p2 c0 {1,S} {3,S} +3 *3 S u1 p2 c0 {2,S} +4 *2 H u0 p0 c0 {1,S} + +S3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *4 S u0 p2 c0 {1,S} {3,S} +3 *3 S u0 p2 c0 {1,S} {2,S} + +C2H5S2 +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *4 S u0 p2 c0 {1,S} {4,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *3 C u1 p0 c0 {2,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3S3 +multiplicity 2 +1 *4 S u0 p2 c0 {2,S} {4,S} +2 *1 S u0 p2 c0 {1,S} {3,S} +3 *2 S u0 p2 c0 {2,S} {7,S} +4 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} + +HS +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C6H13S +multiplicity 2 +1 *1 S u0 p2 c0 {4,S} {6,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +6 *2 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +7 *3 C u1 p0 c0 {3,S} {5,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C5H10S +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C7H15S +multiplicity 2 +1 *1 S u0 p2 c0 {5,S} {7,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +6 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +7 *2 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +8 *3 C u1 p0 c0 {4,S} {6,S} {23,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} + +C6H12S +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/intra_substitutionS_cyclization/training/reactions.py b/input/kinetics/families/intra_substitutionS_cyclization/training/reactions.py index 73f7f1c805..5c32f34ba3 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/training/reactions.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/training/reactions.py @@ -7,3 +7,163 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "CH3S2 <=> CH2S2 + H", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.42e+09, 's^-1'), + n = 1.1, + Ea = (179.494, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: XSR3J_S_Cs;SsJ;S-H +""", +) + +entry( + index = 2, + label = "C2H5S <=> C2H4S + H", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.34e+10, 's^-1'), + n = 0.6, + Ea = (146.44, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: XSR3J_S_Cs;CsJ-HH;S-H +""", +) + +entry( + index = 3, + label = "CH3S2-2 <=> CH2S2-2 + H", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.04e+11, 's^-1'), + n = 0.5, + Ea = (167.778, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: XSR3J_S_Ss;CsJ-HH;S-H +""", +) + +entry( + index = 4, + label = "HS3 <=> S3 + H", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.65e+11, 's^-1'), + n = 1.1, + Ea = (138.909, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: XSR3J_S_Ss;SsJ;S-H +""", +) + +entry( + index = 5, + label = "C2H5S2 <=> CH2S2-2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.76e+12, 's^-1'), + n = 0.2, + Ea = (144.766, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: XSR3J_S_Ss;CsJ-HH;S-Cs(HHH) +""", +) + +entry( + index = 6, + label = "CH3S3 <=> CH2S2-2 + HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.65e+12, 's^-1'), + n = 0.1, + Ea = (50.6264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: XSR3J_S_Ss;CsJ-HH;S-S2s(H) +""", +) + +entry( + index = 7, + label = "C6H13S <=> C5H10S + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (27000, 's^-1'), + n = 0, + Ea = (32.3423, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""AA Calc""", + longDesc = +u""" +Converted to training reaction from rate rule: XSR5J_SSS_CsRCs;CsJ-CsH;S-Cs(NonDe) +""", +) + +entry( + index = 8, + label = "C7H15S <=> C6H12S + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (270, 's^-1'), + n = 0, + Ea = (25.2714, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""AA Calc""", + longDesc = +u""" +Converted to training reaction from rate rule: XSR6J_SSSS_CsRRCs;CsJ-CsH;S-Cs(NonDe) +""", +) + From 85287e82618b55ecc79756f0bb2879bf21c4fc3c Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 13:02:13 -0400 Subject: [PATCH 27/68] intra_substitutionS_isomerization rules to training reactions --- .../groups.py | 103 +++++++++--------- .../rules.py | 30 ----- .../training/dictionary.txt | 48 ++++++++ .../training/reactions.py | 40 +++++++ 4 files changed, 140 insertions(+), 81 deletions(-) diff --git a/input/kinetics/families/intra_substitutionS_isomerization/groups.py b/input/kinetics/families/intra_substitutionS_isomerization/groups.py index 02a7241dc5..a6b0432fd4 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/groups.py @@ -10,6 +10,7 @@ template(reactants=["XSYJ"], products=["XSYJ"], ownReverse=True) reversible = True + recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -52,9 +53,9 @@ label = "XSR3J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *2 R!H u0 {1,[S,D]} {3,S} -3 *1 S2s u0 p2 c0 {2,S} +1 *2 R!H u0 {2,[S,D]} {3,S} +2 *3 R!H u1 {1,[S,D]} +3 *1 S2s u0 p2 c0 {1,S} """, kinetics = None, ) @@ -64,9 +65,9 @@ label = "XSR3J_S", group = """ -1 *3 R!H u1 {2,S} -2 *2 R!H u0 {1,S} {3,S} -3 *1 S2s u0 p2 c0 {2,S} +1 *2 R!H u0 {2,S} {3,S} +2 *3 R!H u1 {1,S} +3 *1 S2s u0 p2 c0 {1,S} """, kinetics = None, ) @@ -88,10 +89,10 @@ label = "XSR4J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *2 R!H u0 {2,[S,D]} {4,S} -4 *1 S2s u0 p2 c0 {3,S} +1 *4 R!H u0 {2,[S,D]} {3,[S,D]} +2 *2 R!H u0 {1,[S,D]} {4,S} +3 *3 R!H u1 {1,[S,D]} +4 *1 S2s u0 p2 c0 {2,S} """, kinetics = None, ) @@ -101,10 +102,10 @@ label = "XSR4J_SS", group = """ -1 *3 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} -4 *1 S2s u0 p2 c0 {3,S} +1 *4 R!H u0 {2,S} {3,S} +2 *2 R!H u0 {1,S} {4,S} +3 *3 R!H u1 {1,S} +4 *1 S2s u0 p2 c0 {2,S} """, kinetics = None, ) @@ -114,10 +115,10 @@ label = "XSR4J_SS_Cs", group = """ -1 *3 R!H u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} -4 *1 S2s u0 p2 c0 {3,S} +1 *4 Cs u0 {2,S} {3,S} +2 *2 R!H u0 {1,S} {4,S} +3 *3 R!H u1 {1,S} +4 *1 S2s u0 p2 c0 {2,S} """, kinetics = None, ) @@ -166,11 +167,11 @@ label = "XSR5J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *5 R!H u0 {2,[S,D]} {4,[S,D]} -4 *2 R!H u0 {3,[S,D]} {5,S} -5 *1 S2s u0 p2 c0 {4,S} +1 *5 R!H u0 {2,[S,D]} {3,[S,D]} +2 *4 R!H u0 {1,[S,D]} {4,[S,D]} +3 *2 R!H u0 {1,[S,D]} {5,S} +4 *3 R!H u1 {2,[S,D]} +5 *1 S2s u0 p2 c0 {3,S} """, kinetics = None, ) @@ -292,12 +293,12 @@ label = "XSR6J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *5 R!H u0 {2,[S,D]} {4,[S,D]} -4 *6 R!H u0 {3,[S,D]} {5,[S,D]} -5 *2 R!H u0 {4,[S,D]} {6,S} -6 *1 S2s u0 p2 c0 {5,S} +1 *5 R!H u0 {2,[S,D]} {3,[S,D]} +2 *6 R!H u0 {1,[S,D]} {4,[S,D]} +3 *4 R!H u0 {1,[S,D]} {5,[S,D]} +4 *2 R!H u0 {2,[S,D]} {6,S} +5 *3 R!H u1 {3,[S,D]} +6 *1 S2s u0 p2 c0 {4,S} """, kinetics = None, ) @@ -307,13 +308,13 @@ label = "XSR7J", group = """ -1 *3 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *5 R!H u0 {2,[S,D]} {4,[S,D]} -4 *6 R!H u0 {3,[S,D]} {5,[S,D]} -5 *7 R!H u0 {4,[S,D]} {6,[S,D]} -6 *2 R!H u0 {5,[S,D]} {7,S} -7 *1 S2s u0 p2 c0 {6,S} +1 *6 R!H u0 {2,[S,D]} {3,[S,D]} +2 *5 R!H u0 {1,[S,D]} {4,[S,D]} +3 *7 R!H u0 {1,[S,D]} {5,[S,D]} +4 *4 R!H u0 {2,[S,D]} {6,[S,D]} +5 *2 R!H u0 {3,[S,D]} {7,S} +6 *3 R!H u1 {4,[S,D]} +7 *1 S2s u0 p2 c0 {5,S} """, kinetics = None, ) @@ -860,12 +861,12 @@ label = "S-Cs(HHH)S2s", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *2 S2s u0 p2 c0 {2,S} """, kinetics = None, ) @@ -875,12 +876,12 @@ label = "S-Cs(CsHH)S2s", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *2 S2s u0 p2 c0 {2,S} """, kinetics = None, ) @@ -945,9 +946,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 Cd u0 {1,S} {4,D} +3 *2 S2s u0 p2 c0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) diff --git a/input/kinetics/families/intra_substitutionS_isomerization/rules.py b/input/kinetics/families/intra_substitutionS_isomerization/rules.py index 5a0a65fe4e..8ee6fd31f6 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/rules.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/rules.py @@ -21,33 +21,3 @@ shortDesc = u"""A. G. Vandeputte""", ) -entry( - index = 2, - label = "XSR3J_S;CsJ-HH;S-Cs(HHH)S2s", - kinetics = ArrheniusEP( - A = (3.29e+11, 's^-1'), - n = 0.211, - alpha = 0, - E0 = (31.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""A. G. Vandeputte""", -) - -entry( - index = 3, - label = "XSR4J_SS_Cs;CsJ-HH;S-HSs", - kinetics = ArrheniusEP( - A = (2.88e+11, 's^-1'), - n = 0.108, - alpha = 0, - E0 = (21.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""A. G. Vandeputte""", -) - diff --git a/input/kinetics/families/intra_substitutionS_isomerization/training/dictionary.txt b/input/kinetics/families/intra_substitutionS_isomerization/training/dictionary.txt index e69de29bb2..86a014b5ec 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/training/dictionary.txt +++ b/input/kinetics/families/intra_substitutionS_isomerization/training/dictionary.txt @@ -0,0 +1,48 @@ +C2H5S2 +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 S u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *3 C u1 p0 c0 {2,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H5S2-2 +multiplicity 2 +1 *1 S u0 p2 c0 {3,S} {4,S} +2 *3 S u1 p2 c0 {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H5S2-3 +multiplicity 2 +1 *2 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *3 C u1 p0 c0 {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +C2H5S2-4 +multiplicity 2 +1 *1 S u0 p2 c0 {3,S} {9,S} +2 *3 S u1 p2 c0 {4,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/intra_substitutionS_isomerization/training/reactions.py b/input/kinetics/families/intra_substitutionS_isomerization/training/reactions.py index 1134089e5e..21ed87972b 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/training/reactions.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/training/reactions.py @@ -7,3 +7,43 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "C2H5S2 <=> C2H5S2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.29e+11, 's^-1'), + n = 0.211, + Ea = (133.47, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: XSR3J_S;CsJ-HH;S-Cs(HHH)S2s +""", +) + +entry( + index = 2, + label = "C2H5S2-3 <=> C2H5S2-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.88e+11, 's^-1'), + n = 0.108, + Ea = (91.6296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""A. G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: XSR4J_SS_Cs;CsJ-HH;S-HSs +""", +) + From fa891b3cbac8c13e0fd63d09153faf5321f36e3c Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 13:02:23 -0400 Subject: [PATCH 28/68] ketoenol rules to training reactions --- input/kinetics/families/ketoenol/groups.py | 50 +++--- input/kinetics/families/ketoenol/rules.py | 126 ------------- .../families/ketoenol/training/dictionary.txt | 102 +++++++++++ .../families/ketoenol/training/reactions.py | 166 ++++++++++++++++++ 4 files changed, 293 insertions(+), 151 deletions(-) diff --git a/input/kinetics/families/ketoenol/groups.py b/input/kinetics/families/ketoenol/groups.py index 052bb0173e..ff662e3089 100644 --- a/input/kinetics/families/ketoenol/groups.py +++ b/input/kinetics/families/ketoenol/groups.py @@ -12,8 +12,8 @@ template(reactants=["R_ROSR"], products=["keton"], ownReverse=False) reverse = "none" - reversible = True + recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*2', 1, '*3'], @@ -28,10 +28,10 @@ label = "R_ROSR", group = """ -1 *1 R!H u0 {2,D} -2 *2 R!H u0 {1,D} {3,S} -3 *3 [O,S2s] u0 {2,S} {4,S} -4 *4 R u0 {3,S} +1 *2 R!H u0 {2,S} {3,D} +2 *3 [O,S2s] u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 R u0 {2,S} """, kinetics = None, ) @@ -71,10 +71,10 @@ label = "R_ROR", group = """ -1 *1 R!H u0 {2,D} -2 *2 R!H u0 {1,D} {3,S} -3 *3 O u0 {2,S} {4,S} -4 *4 R u0 {3,S} +1 *2 R!H u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 R u0 {2,S} """, kinetics = None, ) @@ -157,11 +157,11 @@ label = "R2_doublebond_CH3", group = """ -1 *2 C u0 {2,S} -2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 H u0 {2,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) @@ -171,9 +171,9 @@ label = "R2_doublebond_CsC", group = """ -1 *2 C u0 {2,S} -2 Cs u0 {1,S} {3,S} -3 C u0 {2,S} +1 Cs u0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) @@ -183,14 +183,14 @@ label = "R2_doublebond_CH2CH3", group = """ -1 *2 C u0 {2,S} -2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 Cs u0 {2,S} {6,S} {7,S} {8,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/ketoenol/rules.py b/input/kinetics/families/ketoenol/rules.py index c3506a136c..d713871703 100644 --- a/input/kinetics/families/ketoenol/rules.py +++ b/input/kinetics/families/ketoenol/rules.py @@ -6,129 +6,3 @@ longDesc = u""" """ -entry( - index = 1, - label = "R_ROSR;R1_doublebond;R2_doublebond;R_O", - kinetics = ArrheniusEP( - A = (100000, 's^-1'), - n = 2, - alpha = 0, - E0 = (50, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""A. G. Vandeputte, general rate""", -) - -entry( - index = 2, - label = "R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O_H", - kinetics = ArrheniusEP( - A = (205000, 's^-1'), - n = 2.37, - alpha = 0, - E0 = (48.8, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""A. G. Vandeputte, CBS-QB3, HO""", -) - -entry( - index = 3, - label = "R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H", - kinetics = ArrheniusEP( - A = (7040, 's^-1'), - n = 2.66, - alpha = 0, - E0 = (48.8, 'kcal/mol'), - Tmin = (600, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""A. G. Vandeputte, BMK/cbsb7, HO""", -) - -entry( - index = 4, - label = "R_ROR;R1_doublebond_S;R2_doublebond_H;R_O_H", - kinetics = ArrheniusEP( - A = (52, 's^-1'), - n = 3.26, - alpha = 0, - E0 = (19.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", -) - -entry( - index = 5, - label = "R_ROR;R1_doublebond_S;R2_doublebond_CH3;R_O_H", - kinetics = ArrheniusEP( - A = (104, 's^-1'), - n = 3.21, - alpha = 0, - E0 = (18.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", -) - -entry( - index = 6, - label = "R_ROR;R1_doublebond_S;R2_doublebond_CH2CH3;R_O_H", - kinetics = ArrheniusEP( - A = (87.5, 's^-1'), - n = 3.23, - alpha = 0, - E0 = (18.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", -) - -entry( - index = 7, - label = "R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_R", - kinetics = ArrheniusEP( - A = (7040, 's^-1'), - n = 2.66, - alpha = 0, - E0 = (75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""W.H. Green estimate - A,n from R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H - Ea = W.H. Green estimate - """, -) - -entry( - index = 8, - label = "R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C", - kinetics = ArrheniusEP( - A = (7040, 's^-1'), - n = 2.66, - alpha = 0, - E0 = (84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""W.H. Green estimate - A,n from R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H - Ea = C-C BDE - """, -) - diff --git a/input/kinetics/families/ketoenol/training/dictionary.txt b/input/kinetics/families/ketoenol/training/dictionary.txt index e69de29bb2..e5fa77a4da 100644 --- a/input/kinetics/families/ketoenol/training/dictionary.txt +++ b/input/kinetics/families/ketoenol/training/dictionary.txt @@ -0,0 +1,102 @@ +C2H4O +1 *3 O u0 p2 c0 {2,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 H u0 p0 c0 {1,S} + +C2H4O-2 +1 *3 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C4H8O +1 *3 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *1 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *4 H u0 p0 c0 {1,S} + +C4H8O-2 +1 *3 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *4 H u0 p0 c0 {4,S} + +CH2OS +1 *1 S u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 *4 H u0 p0 c0 {2,S} + +C2H4OS +1 *1 S u0 p2 c0 {4,D} +2 *3 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {2,S} + +C3H6OS +1 *1 S u0 p2 c0 {5,D} +2 *3 O u0 p2 c0 {5,S} {11,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *4 H u0 p0 c0 {2,S} + +C3H6O +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +4 *1 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C3H6O-2 +1 *3 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/ketoenol/training/reactions.py b/input/kinetics/families/ketoenol/training/reactions.py index 4a3ea436ae..66976242e1 100644 --- a/input/kinetics/families/ketoenol/training/reactions.py +++ b/input/kinetics/families/ketoenol/training/reactions.py @@ -7,3 +7,169 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "C2H4O <=> C2H4O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (100000, 's^-1'), + n = 2, + Ea = (209.2, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""A. G. Vandeputte, general rate""", + longDesc = +u""" +Converted to training reaction from rate rule: R_ROSR;R1_doublebond;R2_doublebond;R_O +""", +) + +entry( + index = 2, + label = "C4H8O <=> C4H8O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (205000, 's^-1'), + n = 2.37, + Ea = (204.179, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""A. G. Vandeputte, CBS-QB3, HO""", + longDesc = +u""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O_H +""", +) + +entry( + index = 3, + label = "C2H4O <=> C2H4O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7040, 's^-1'), + n = 2.66, + Ea = (204.179, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""A. G. Vandeputte, BMK/cbsb7, HO""", + longDesc = +u""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H +""", +) + +entry( + index = 4, + label = "CH2OS <=> CH2OS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (52, 's^-1'), + n = 3.26, + Ea = (83.5545, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", + longDesc = +u""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_H;R_O_H +""", +) + +entry( + index = 5, + label = "C2H4OS <=> C2H4OS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (104, 's^-1'), + n = 3.21, + Ea = (82.0482, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", + longDesc = +u""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_CH3;R_O_H +""", +) + +entry( + index = 6, + label = "C3H6OS <=> C3H6OS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (87.5, 's^-1'), + n = 3.23, + Ea = (82.0482, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", + longDesc = +u""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_CH2CH3;R_O_H +""", +) + +entry( + index = 7, + label = "C3H6O <=> C3H6O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7040, 's^-1'), + n = 2.66, + Ea = (313.8, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""W.H. Green estimate + A,n from R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H + Ea = W.H. Green estimate + """, + longDesc = +u""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_R +""", +) + +entry( + index = 8, + label = "C3H6O <=> C3H6O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7040, 's^-1'), + n = 2.66, + Ea = (351.456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""W.H. Green estimate + A,n from R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H + Ea = C-C BDE + """, + longDesc = +u""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C +""", +) + From e1ba46240c6cf275daa8d0e13b7c7a49361c2761 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 13:02:34 -0400 Subject: [PATCH 29/68] R_Addition_COm rules to training reactions --- .../families/R_Addition_COm/groups.py | 54 +-- .../kinetics/families/R_Addition_COm/rules.py | 454 ----------------- .../R_Addition_COm/training/dictionary.txt | 176 ++++++- .../R_Addition_COm/training/reactions.py | 458 +++++++++++++++++- 4 files changed, 633 insertions(+), 509 deletions(-) diff --git a/input/kinetics/families/R_Addition_COm/groups.py b/input/kinetics/families/R_Addition_COm/groups.py index e945b6c29d..5166b0b758 100644 --- a/input/kinetics/families/R_Addition_COm/groups.py +++ b/input/kinetics/families/R_Addition_COm/groups.py @@ -10,8 +10,8 @@ template(reactants=["COm", "Y_rad"], products=["YC.=O"], ownReverse=False) reverse = "COM_Elimination_From_Carbonyl" - reversible = True + recipe(actions=[ ['LOSE_PAIR', '*1', '1'], ['CHANGE_BOND', '*1', -1, '*3'], @@ -370,13 +370,13 @@ label = "CH2CH3", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 {1,S} {6,S} {7,S} 3 H u0 {1,S} -4 Cs u0 {1,S} {5,S} {6,S} {7,S} -5 H u0 {4,S} -6 H u0 {4,S} -7 H u0 {4,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} """, kinetics = None, ) @@ -386,16 +386,16 @@ label = "CH2CH2CH3", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} {5,S} {6,S} {7,S} -5 H u0 {4,S} -6 H u0 {4,S} -7 C u0 {4,S} {8,S} {9,S} {10,S} -8 H u0 {7,S} -9 H u0 {7,S} -10 H u0 {7,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u1 {1,S} {9,S} {10,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {3,S} +10 H u0 {3,S} """, kinetics = None, ) @@ -522,16 +522,16 @@ label = "CH(CH3)2", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {4,S} -9 H u0 {4,S} -10 H u0 {4,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u1 {1,S} {2,S} {10,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} +10 H u0 {3,S} """, kinetics = None, ) diff --git a/input/kinetics/families/R_Addition_COm/rules.py b/input/kinetics/families/R_Addition_COm/rules.py index 8f71d4860c..5ed70b4c6a 100644 --- a/input/kinetics/families/R_Addition_COm/rules.py +++ b/input/kinetics/families/R_Addition_COm/rules.py @@ -10,457 +10,3 @@ In computing k(T), an asymmetric tunneling correction was employed, the calculated frequencies were scaled by 0.99, and the temperatures used were from 600 K to 2000 K (in 200 K increments). """ -entry( - index = 416, - label = "COm;Y_rad", - kinetics = ArrheniusEP( - A = (1e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, -) - -entry( - index = 417, - label = "COm;H_rad", - kinetics = ArrheniusEP( - A = (1.18e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (2.72, 'kcal/mol'), - Tmin = (345, 'K'), - Tmax = (449, 'K'), - ), - rank = 9, - shortDesc = u"""Arai et al [102].""", - longDesc = -u""" -[102] Arai, H.; Nagai, S.; Hatada, M.; Radiat. Phys. Chem. 1981, 17, 211. -CO + H --> HCO. Data estimated - -pg.215, Table 2: Estimated values of k2 and the reference value of k3 used for the estimation of k2 - -Raw data is (Temperature [=] degC, k2 [=] cm3/molecule/s): - -(72, 3.9x10^-15), (120, 5.6x10^-15), (176, 9.8x10^-15) -Plotting ln(k) vs. 1000/T[=K] and performing a "Linear" regression in Microsoft Excel results - -in "y = -1.3657x - 29.258" with an R^2 value of 0.9762. The A and Ea values calculated -by MRH are thus: A=1.18x10^11 cm3/mol/s, Ea=2.71 kcal/mol, in agreement w/database. -The authors performed an electron beam irradiation of a CH4 gas stream, containing small - -amounts of CO, in a flow system at 1atm. Authors observe a large decrease in H2 with -the addition of small amounts of CO. They assume that this observation must be due to -H+CO-->HCO. They propose the following mechanism: -(1) CH4 = H + CH3 k1 -(2) H + CO = HCO k2 -(3) H + CH4 = H2 + CH3 k3 -The rate of H2 formation: - -d[H2]/dt = RM(H2) + k3[H][CH4] -where RM(H2) is the production of H2 through reactions NOT involving H atoms. - -Using PSSA on [H]: - -d[H]/dt = k1*I*[CH4] - k2[H][CO] - k3[H][CH4] = 0 -where I is the dosage rate. - -Solving for [H] and substituting into the rate of [H2] formation: - -d[H2]/dt = RM(H2) + k1*k3*I*[CH4]^2 / (k2[CO] + k3[CH4]) -Subtracting RM(H2) from both sides, taking the inverse of the expression, and rearrangement yields: - -{d[H2]/dt - RM(H2)}^-1 = {1 + (k2/k3)*([CO]/[CH4])} / {k1*I*[CH4]} -The authors then introduce this "G-value" (proportional to how they detect H2 and CH4???): - -{G(H2) - GM(H2)}^-1 = {1 + (k2/k3)*([CO]/[CH4])} / G(H) -The authors present a plot of {G(H2) - GM(H2)}^-1 vs. [CO]/[CH4] to show it is linear. - -*** NOTE: The authors assume a value of GM(H2) of 4.63, according to Okazaki et al. *** - -From the plot, they extract a (k2/k3) ratio for each temperature tested. Using the k3 values - -reported by Sepehrad et al., they estimate a value of k2. -*** NOTE: Value of k3 used: (72C, 1.52x10^-18 cm3/molecule/s), (120C, 1.51x10^-17 cm3/molecule/s), - -(176C, 1.23x10^-16 cm3/molecule/s). *** -MRH 1-Sept-2009 -""", -) - -entry( - index = 418, - label = "COm;H_rad", - kinetics = ArrheniusEP( - A = (1.87e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (1.53, 'kcal/mol'), - Tmin = (305, 'K'), - Tmax = (375, 'K'), - ), - rank = 5, - shortDesc = u"""Gordon et al [103].""", - longDesc = -u""" -[103] Gordon, E.B.; Ivanov, B.I; Perminov, A.P; Balalaev, V.E. Chem. Phys. 1978, 35, 79. -CO + H --> HCO. - -Absolute value measured directly with flash photolysis technique. Rate constant is an upper limit. - -pg.86, Table 1: H atom reactions with CO and SO2. Experimentally determined are line shifts - -dv and line broadening deltav/2; calculated are rate constants k and complex lifetimes tau_C. -Raw data is (Temperature [=] K, k [=] cm3/molecule/s): - -(305, >2.5x10^-14), (375, >4.0x10^-14) -Plotting ln(k) vs. 1000/T[=K] and performing a "Linear" regression in Microsoft Excel results - -in "y = -0.768x - 28.802" with an R^2 value of 1. The A and Ea values calculated -by MRH are thus: A=1.87x10^11 cm3/mol/s, Ea=1.53 kcal/mol, in agreement w/database. -*** NOTE: MRH interprets table and "H + CO --> HCO" discussion to mean that the rate - -coefficients reported are LOWER LIMITS. The discussion appears to suggest that -the authors suspect oxygen contamination; they further note that the reaction between -H-atom and O2 is 10^4 times faster than the H+CO-->HCO rxn. *** -""", -) - -entry( - index = 419, - label = "COm;C_methyl", - kinetics = ArrheniusEP( - A = (5.06e+11, 'cm^3/(mol*s)', '*|/', 3.16), - n = 0, - alpha = 0, - E0 = (6.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (500, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [94]""", - longDesc = -u""" -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -CO + CH3 --> CH3C0. Extensive literature review. - -pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. - -RMG data matches reference data for k(infinity). - -Verified by Karma James - -pg.973-974: Discussion on evaluated data - -CH3+CO(+m) --> CH3CO(+m): RMG stores k_inf rate coefficient. The recommended rate - -coefficient comes from the preferred (from this reference) rxn rate and the equilibrium -constant (from Bencsura et al.) -MRH 31-Aug-2009 -""", -) - -entry( - index = 420, - label = "COm;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (1.51e+11, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (4.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J.Phys. Chem. Ref. Data 1986, 15, 1087. -CO + C2H5 --> C2H5CO. - -pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,14. - -Verified by Karma James - -NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) - -pg. 1178-1179: Discussion on evaluated data - -Recommended data (in the form of k_inf) comes from expression given by Watkins and Thompson - -Fall-off corrections and collision efficiencies are also available -(although we do not store them in RMG_database) -MRH 28-Aug-2009 -""", -) - -entry( - index = 421, - label = "COm;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (1.51e+11, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (4.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J.Phys. Chem. Ref. Data 1986, 15, 1087. -CO + C2H3 --> CH2=CHCO. - -pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,14. - -Verified by Karma James - -NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) - -pg. 1198-1199: Discussion of evaluated data - -Recommended data (in the form of k_inf) is assumed to be equal to the rate expression - -for CO+C2H5-->H3C-CH2-C=O. Authors note the rxn is in the fall-off region -under all conditions. -Fall-off corrections and collision efficiencies are also available -(although we do not store them in RMG_database). -MRH 28-Aug-2009 -""", -) - -entry( - index = 422, - label = "COm;Cb_rad", - kinetics = ArrheniusEP( - A = (1.48e+12, 'cm^3/(mol*s)', '*|/', 1.5), - n = 0, - alpha = 0, - E0 = (3.33, 'kcal/mol', '+|-', 0.3), - Tmin = (295, 'K'), - Tmax = (500, 'K'), - ), - rank = 5, - shortDesc = u"""Nam et al [104].""", - longDesc = -u""" -[104] Nam, G.-J.; Xia, W.; Park, J.; Lin, M. Phys. Chem. A 2000, 104, 1233. -Phenyl + CO --> Benzoyl. Original deltaA = 2.8E+11 - -Absolute value measrued directly. Rate constant is high pressure limit. - -Pressure 0.02-0.16 atm. Excitation: flash photolysis, analysis: Vis-UV absorption. - -Authors use a Beer-Lambert law type expression: - -1/tc = 1/tc_0 + (c*l*epsilon / n*L) * [A](t) -where tc and tc_0 are the decay times of the injected probing photons in the presence - -and absence of absorbing species, c is the speed of light, l is the length of the -absorbing medium, epsilon is the extinction coefficient, n is the refractive index -of the medium, L is the length of the cavity, and [A](t) is the concentration of -the absorbing species at time t. -Assuming a simple association rxn, A decays exponentially: [A](t) = [A](0)*exp(-k'*t). - -Combining this with the previous expression yields: -ln(1/tc - 1/tc_0) = B - k'*t eq. (*) -However, the authors assume the reverse rxn will be significant (C6H5 + CO <--> C6H5CO). - -Thus, they propose the following rate equation: -dx/dt = kf([A](0) - x)[CO] - kr*x -where x is defined as [A](0) - [A](t), [A](t) is the concentration of -the C6H5CO radical at time t, kf is the rate coefficient for C6H5+CO-->C6H5CO, -and kr is the rate coefficient for C6H5CO-->C6H5+CO. -Integrating the above differential equation, assuming constant [CO], yields: - -x = (a/b) * (1-exp(-b*t)) -where a = kf*[CO]*[A](0) and b = kf*[CO] + kr -Recalling that x = [A](0) - [A](t): - -[A](t) = [A](0) - x = [A](0) * {kr + kf*[CO]*exp(-b*t)} / b -Substituting this into the Beer-Lambert law expression: - -1/tc - 1/tc_0 = [A](0) * {kr + kf*[CO]*exp(-b*t)} / b eq. (**) -C6H5 radical was generated from C6H5NO. The rate coefficient for the C6H5+CO reaction - -was measured in the temperature range 295-500K at 12-120 torr, with Ar as the -carrier gas. The authors note that plots of ln(1/tc - 1/tc_0) vs. t exhibited -linear behavior (for a given Temperature and [CO] concentration). The slope of -the plot, computed using a "standard weighted least-squares analysis", yielded k', -the pseudo first-order rate coefficient {eq. (*)}. The authors also note that above 400K, -the plots became nonlinear with time, which the authors attribute to C6H5 -re-generation from the reverse rxn C6H5CO --> C6H5 + CO. This data was analyzed -using eq. (**), to yield b. The pseudo first-order rate coefficients (either k' or b) -were plotted against [CO] to yield the second-order rate coefficient for C6H5+CO. -The authors note that the evaluated kf calculated above and below 400K differ greatly. -The authors performed a "weighted least-squares analysis" on all data to arrive at -the reported bimolecular rate coefficient: -k1 = 10^11.93+/-0.14 * exp[(-1507+/-109)/T] cm3/mole/s -valid from 295-500K at 40 torr Ar pressure. -The authors also investigated the pressure dependence of the rxn at 347K, from 12-120 torr. - -At 347K, the authors do not observe any significant difference. However, at higher -temperatures, pressure effects become significant. The authors performed RRKM -calculations to account for falloff effects, and report the adjusted second-order -rate coefficient as: -k1_inf = 10^12.17+/-0.18 * exp[(-1676+/-149)/T] cm3/mole/s -*** NOTE: RMG database was storing reported k1 value. MRH has changed this so that RMG - -now stores the k1_inf value. *** -MRH 1-Sept-2009 -""", -) - -entry( - index = 423, - label = "COm;O_rad/NonDe", - kinetics = ArrheniusEP( - A = (3.41e+07, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (250, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Wang et al. [105].""", - longDesc = -u""" -[105] Wang, B.; Hou, H.; Gu, Y. Phys. Chem. A 1999, 103, 8021. -RRK(M) extrapolation. CH3O + CO --> CH3OCO, 250K and 2500K - -Data stored in RMG appears to be linear fit of the following data, presented on pg.8028 - -in the right-hand column under the section heading "3.Implications for Atmospheric -and Combustion Chemistry.": (250K, 5torr, 1.39x10^-19 cm3/molecule/s) and -(2500K, 760torr, 3.10x10^-17 cm3/molecule/s). -Plotting ln(k) vs. 1000/T[=K] and performing a "Linear" regression in Microsoft Excel results - -in "y = -1.502x - 37.412" with an R^2 value of 1. The A and Ea values calculated -by MRH are thus: A=3.40x10^7 cm3/mol/s, Ea=2.98 kcal/mol, in agreement w/database. -MRH 1-Sept-2009 -""", -) - -entry( - index = 424, - label = "COm;C_methyl", - kinetics = ArrheniusEP( - A = (3.06e+06, 'cm^3/(mol*s)', '*|/', 3), - n = 1.89, - alpha = 0, - E0 = (4.82, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", - longDesc = -u""" -CH3 + CO = CH3CO -MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. - -Methyl (doublet): external symmetry number (EXTSYM) = 6 -CO (singlet): EXTSYM = 1 -TS (doublet): EXTSYM = 1, one hindered rotor (methyl group, symmetry = 3) -CH3CO (doublet): EXTSYM = 1, one hindered rotor (methyl group, symmetry = 3) -""", -) - -entry( - index = 425, - label = "COm;CH2CH3", - kinetics = ArrheniusEP( - A = (7.7e+07, 'cm^3/(mol*s)', '*|/', 3), - n = 1.37, - alpha = 0, - E0 = (5.69, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", - longDesc = -u""" -CH3CH2 + CO = CH3CH2CO -MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. - -Ethyl (doublet): external symmetry number (EXTSYM) = 1, one hindered rotor (methyl group, symmetry = 6) -CO (singlet): EXTSYM = 1 -TS (doublet): EXTSYM = 1, two hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 1) -CH3CH2CO (doublet): EXTSYM = 1, two hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 1) -""", -) - -entry( - index = 426, - label = "COm;CH2CH2CH3", - kinetics = ArrheniusEP( - A = (6.51e+10, 'cm^3/(mol*s)', '*|/', 3), - n = 0.45, - alpha = 0, - E0 = (6.68, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", - longDesc = -u""" -CH3CH2CH2 + CO = CH3CH2CH2CO -MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. - -n-Propyl (doublet): external symmetry number (EXTSYM) = 1, two hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 4) -CO (singlet): EXTSYM = 1 -TS (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 2; propyl group, symmetry = 1) -CH3CH2CH2CO (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 1; propyl group, symmetry = 1) -""", -) - -entry( - index = 427, - label = "COm;CH(CH3)2", - kinetics = ArrheniusEP( - A = (8.61e+07, 'cm^3/(mol*s)', '*|/', 3), - n = 1.36, - alpha = 0, - E0 = (4.8, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", - longDesc = -u""" -CH3CHCH3 + CO = CH3CH(CO)CH3 -MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. - -iso-Propyl (doublet): external symmetry number (EXTSYM) = 1, two hindered rotors (methyl group, symmetry = 6; methyl group, symmetry = 6) -CO (singlet): EXTSYM = 1 -TS (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; methyl group, symmetry = 3; propyl group, symmetry = 1) -CH3CH(CO)CH3 (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; methyl group, symmetry = 3; propyl group, symmetry = 1) -""", -) - -entry( - index = 428, - label = "COm;S_rad/NonDe", - kinetics = ArrheniusEP( - A = (78500, 'cm^3/(mol*s)'), - n = 2.33, - alpha = 0, - E0 = (2.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""CAC CBS-QB3 calcs, HO""", -) - diff --git a/input/kinetics/families/R_Addition_COm/training/dictionary.txt b/input/kinetics/families/R_Addition_COm/training/dictionary.txt index 69a3e6b58a..75eadf5409 100644 --- a/input/kinetics/families/R_Addition_COm/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_COm/training/dictionary.txt @@ -1,11 +1,11 @@ C2H3O multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u1 p0 c0 {1,S} {6,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *3 O u0 p2 c0 {2,D} +1 *3 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} CH3 multiplicity 2 @@ -15,8 +15,8 @@ multiplicity 2 4 H u0 p0 c0 {1,S} CO -1 *1 C u0 p1 c-1 {2,T} -2 *3 O u0 p1 c+1 {1,T} +1 *3 O u0 p1 c+1 {2,T} +2 *1 C u0 p1 c-1 {1,T} C2H5 multiplicity 2 @@ -30,13 +30,163 @@ multiplicity 2 C3H5O multiplicity 2 +1 *3 O u0 p2 c0 {4,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +H +multiplicity 2 +1 *2 H u1 p0 c0 + +CHO +multiplicity 2 1 *3 O u0 p2 c0 {2,D} -2 *1 C u1 p0 c0 {1,D} {4,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 *2 H u0 p0 c0 {2,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C3H3O +multiplicity 2 +1 *3 O u0 p2 c0 {4,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *2 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C7H5O +multiplicity 2 +1 *3 O u0 p2 c0 {8,D} +2 *2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {7,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 *1 C u1 p0 c0 {1,D} {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} + +CH3O +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H3O2 +multiplicity 2 +1 *2 O u0 p2 c0 {3,S} {4,S} +2 *3 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {2,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C3H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H7O +multiplicity 2 +1 *3 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {1,D} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C3H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C4H7O-2 +multiplicity 2 +1 *3 O u0 p2 c0 {5,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {1,D} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CH3S +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H3OS +multiplicity 2 +1 *2 S u0 p2 c0 {3,S} {4,S} +2 *3 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {2,D} 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} diff --git a/input/kinetics/families/R_Addition_COm/training/reactions.py b/input/kinetics/families/R_Addition_COm/training/reactions.py index 4cb402feec..d6cffff339 100644 --- a/input/kinetics/families/R_Addition_COm/training/reactions.py +++ b/input/kinetics/families/R_Addition_COm/training/reactions.py @@ -18,12 +18,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + authors = [""'Senosiain, J. P.'"", ""'Klippenstein, S. J.'"", ""'Miller, J. A.'""], title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', - journal = "'The Journal of Physical Chemistry A'", - volume = "'110 (17)'", - pages = """'5772-5781'""", - year = "'2006'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'110 (17)'"", + pages = ""'5772-5781'"", + year = ""'2006'"", ), referenceType = "theory", rank = 5, @@ -39,12 +39,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.07e+12, 's^-1'), n=0.63, Ea=(70698, 'J/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + authors = [""'Senosiain, J. P.'"", ""'Klippenstein, S. J.'"", ""'Miller, J. A.'""], title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', - journal = "'The Journal of Physical Chemistry A'", - volume = "'110 (17)'", - pages = """'5772-5781'""", - year = "'2006'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'110 (17)'"", + pages = ""'5772-5781'"", + year = ""'2006'"", ), referenceType = "theory", rank = 5, @@ -60,12 +60,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(8.417e+12, 's^-1'), n=0.428, Ea=(15.009, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Zador, J.'", "'Miller, J. A.'"], + authors = [""'Zador, J.'"", ""'Miller, J. A.'""], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = "'Proceedings of the Combustion Institute'", - volume = "'35 (1)'", - pages = """'181-188'""", - year = "'2015'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'35 (1)'"", + pages = ""'181-188'"", + year = ""'2015'"", ), referenceType = "theory", rank = 4, @@ -75,3 +75,431 @@ """, ) +entry( + index = 3, + label = "H + CO <=> CHO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (20.92, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + longDesc = +u""" +Converted to training reaction from rate rule: COm;Y_rad +""", +) + +entry( + index = 4, + label = "H + CO <=> CHO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.18e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (11.3805, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (345, 'K'), + Tmax = (449, 'K'), + ), + rank = 10, + shortDesc = u"""Arai et al [102].""", + longDesc = +u""" +[102] Arai, H.; Nagai, S.; Hatada, M.; Radiat. Phys. Chem. 1981, 17, 211. +CO + H --> HCO. Data estimated + +pg.215, Table 2: Estimated values of k2 and the reference value of k3 used for the estimation of k2 + +Raw data is (Temperature [=] degC, k2 [=] cm3/molecule/s): + +(72, 3.9x10^-15), (120, 5.6x10^-15), (176, 9.8x10^-15) +Plotting ln(k) vs. 1000/T[=K] and performing a "Linear" regression in Microsoft Excel results + +in "y = -1.3657x - 29.258" with an R^2 value of 0.9762. The A and Ea values calculated +by MRH are thus: A=1.18x10^11 cm3/mol/s, Ea=2.71 kcal/mol, in agreement w/database. +The authors performed an electron beam irradiation of a CH4 gas stream, containing small + +amounts of CO, in a flow system at 1atm. Authors observe a large decrease in H2 with +the addition of small amounts of CO. They assume that this observation must be due to +H+CO-->HCO. They propose the following mechanism: +(1) CH4 = H + CH3 k1 +(2) H + CO = HCO k2 +(3) H + CH4 = H2 + CH3 k3 +The rate of H2 formation: + +d[H2]/dt = RM(H2) + k3[H][CH4] +where RM(H2) is the production of H2 through reactions NOT involving H atoms. + +Using PSSA on [H]: + +d[H]/dt = k1*I*[CH4] - k2[H][CO] - k3[H][CH4] = 0 +where I is the dosage rate. + +Solving for [H] and substituting into the rate of [H2] formation: + +d[H2]/dt = RM(H2) + k1*k3*I*[CH4]^2 / (k2[CO] + k3[CH4]) +Subtracting RM(H2) from both sides, taking the inverse of the expression, and rearrangement yields: + +{d[H2]/dt - RM(H2)}^-1 = {1 + (k2/k3)*([CO]/[CH4])} / {k1*I*[CH4]} +The authors then introduce this "G-value" (proportional to how they detect H2 and CH4???): + +{G(H2) - GM(H2)}^-1 = {1 + (k2/k3)*([CO]/[CH4])} / G(H) +The authors present a plot of {G(H2) - GM(H2)}^-1 vs. [CO]/[CH4] to show it is linear. + +*** NOTE: The authors assume a value of GM(H2) of 4.63, according to Okazaki et al. *** + +From the plot, they extract a (k2/k3) ratio for each temperature tested. Using the k3 values + +reported by Sepehrad et al., they estimate a value of k2. +*** NOTE: Value of k3 used: (72C, 1.52x10^-18 cm3/molecule/s), (120C, 1.51x10^-17 cm3/molecule/s), + +(176C, 1.23x10^-16 cm3/molecule/s). *** +MRH 1-Sept-2009 + +Converted to training reaction from rate rule: COm;H_rad +""", +) + +entry( + index = 5, + label = "CH3 + CO <=> C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.06e+11, 'cm^3/(mol*s)', '*|/', 3.16), + n = 0, + Ea = (28.7859, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (500, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [94]""", + longDesc = +u""" +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +CO + CH3 --> CH3C0. Extensive literature review. + +pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. + +RMG data matches reference data for k(infinity). + +Verified by Karma James + +pg.973-974: Discussion on evaluated data + +CH3+CO(+m) --> CH3CO(+m): RMG stores k_inf rate coefficient. The recommended rate + +coefficient comes from the preferred (from this reference) rxn rate and the equilibrium +constant (from Bencsura et al.) +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: COm;C_methyl +""", +) + +entry( + index = 6, + label = "C2H5 + CO <=> C3H5O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.51e+11, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (20.125, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J.Phys. Chem. Ref. Data 1986, 15, 1087. +CO + C2H5 --> C2H5CO. + +pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,14. + +Verified by Karma James + +NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) + +pg. 1178-1179: Discussion on evaluated data + +Recommended data (in the form of k_inf) comes from expression given by Watkins and Thompson + +Fall-off corrections and collision efficiencies are also available +(although we do not store them in RMG_database) +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: COm;C_rad/H2/Cs +""", +) + +entry( + index = 7, + label = "C2H3 + CO <=> C3H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.51e+11, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (20.125, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J.Phys. Chem. Ref. Data 1986, 15, 1087. +CO + C2H3 --> CH2=CHCO. + +pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,14. + +Verified by Karma James + +NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) + +pg. 1198-1199: Discussion of evaluated data + +Recommended data (in the form of k_inf) is assumed to be equal to the rate expression + +for CO+C2H5-->H3C-CH2-C=O. Authors note the rxn is in the fall-off region +under all conditions. +Fall-off corrections and collision efficiencies are also available +(although we do not store them in RMG_database). +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: COm;Cd_pri_rad +""", +) + +entry( + index = 8, + label = "C6H5 + CO <=> C7H5O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.48e+12, 'cm^3/(mol*s)', '*|/', 1.5), + n = 0, + Ea = (13.9327, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (295, 'K'), + Tmax = (500, 'K'), + ), + rank = 6, + shortDesc = u"""Nam et al [104].""", + longDesc = +u""" +[104] Nam, G.-J.; Xia, W.; Park, J.; Lin, M. Phys. Chem. A 2000, 104, 1233. +Phenyl + CO --> Benzoyl. Original deltaA = 2.8E+11 + +Absolute value measrued directly. Rate constant is high pressure limit. + +Pressure 0.02-0.16 atm. Excitation: flash photolysis, analysis: Vis-UV absorption. + +Authors use a Beer-Lambert law type expression: + +1/tc = 1/tc_0 + (c*l*epsilon / n*L) * [A](t) +where tc and tc_0 are the decay times of the injected probing photons in the presence + +and absence of absorbing species, c is the speed of light, l is the length of the +absorbing medium, epsilon is the extinction coefficient, n is the refractive index +of the medium, L is the length of the cavity, and [A](t) is the concentration of +the absorbing species at time t. +Assuming a simple association rxn, A decays exponentially: [A](t) = [A](0)*exp(-k'*t). + +Combining this with the previous expression yields: +ln(1/tc - 1/tc_0) = B - k'*t eq. (*) +However, the authors assume the reverse rxn will be significant (C6H5 + CO <--> C6H5CO). + +Thus, they propose the following rate equation: +dx/dt = kf([A](0) - x)[CO] - kr*x +where x is defined as [A](0) - [A](t), [A](t) is the concentration of +the C6H5CO radical at time t, kf is the rate coefficient for C6H5+CO-->C6H5CO, +and kr is the rate coefficient for C6H5CO-->C6H5+CO. +Integrating the above differential equation, assuming constant [CO], yields: + +x = (a/b) * (1-exp(-b*t)) +where a = kf*[CO]*[A](0) and b = kf*[CO] + kr +Recalling that x = [A](0) - [A](t): + +[A](t) = [A](0) - x = [A](0) * {kr + kf*[CO]*exp(-b*t)} / b +Substituting this into the Beer-Lambert law expression: + +1/tc - 1/tc_0 = [A](0) * {kr + kf*[CO]*exp(-b*t)} / b eq. (**) +C6H5 radical was generated from C6H5NO. The rate coefficient for the C6H5+CO reaction + +was measured in the temperature range 295-500K at 12-120 torr, with Ar as the +carrier gas. The authors note that plots of ln(1/tc - 1/tc_0) vs. t exhibited +linear behavior (for a given Temperature and [CO] concentration). The slope of +the plot, computed using a "standard weighted least-squares analysis", yielded k', +the pseudo first-order rate coefficient {eq. (*)}. The authors also note that above 400K, +the plots became nonlinear with time, which the authors attribute to C6H5 +re-generation from the reverse rxn C6H5CO --> C6H5 + CO. This data was analyzed +using eq. (**), to yield b. The pseudo first-order rate coefficients (either k' or b) +were plotted against [CO] to yield the second-order rate coefficient for C6H5+CO. +The authors note that the evaluated kf calculated above and below 400K differ greatly. +The authors performed a "weighted least-squares analysis" on all data to arrive at +the reported bimolecular rate coefficient: +k1 = 10^11.93+/-0.14 * exp[(-1507+/-109)/T] cm3/mole/s +valid from 295-500K at 40 torr Ar pressure. +The authors also investigated the pressure dependence of the rxn at 347K, from 12-120 torr. + +At 347K, the authors do not observe any significant difference. However, at higher +temperatures, pressure effects become significant. The authors performed RRKM +calculations to account for falloff effects, and report the adjusted second-order +rate coefficient as: +k1_inf = 10^12.17+/-0.18 * exp[(-1676+/-149)/T] cm3/mole/s +*** NOTE: RMG database was storing reported k1 value. MRH has changed this so that RMG + +now stores the k1_inf value. *** +MRH 1-Sept-2009 + +Converted to training reaction from rate rule: COm;Cb_rad +""", +) + +entry( + index = 9, + label = "CH3O + CO <=> C2H3O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.41e+07, 'cm^3/(mol*s)'), + n = 0, + Ea = (12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (250, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""Wang et al. [105].""", + longDesc = +u""" +[105] Wang, B.; Hou, H.; Gu, Y. Phys. Chem. A 1999, 103, 8021. +RRK(M) extrapolation. CH3O + CO --> CH3OCO, 250K and 2500K + +Data stored in RMG appears to be linear fit of the following data, presented on pg.8028 + +in the right-hand column under the section heading "3.Implications for Atmospheric +and Combustion Chemistry.": (250K, 5torr, 1.39x10^-19 cm3/molecule/s) and +(2500K, 760torr, 3.10x10^-17 cm3/molecule/s). +Plotting ln(k) vs. 1000/T[=K] and performing a "Linear" regression in Microsoft Excel results + +in "y = -1.502x - 37.412" with an R^2 value of 1. The A and Ea values calculated +by MRH are thus: A=3.40x10^7 cm3/mol/s, Ea=2.98 kcal/mol, in agreement w/database. +MRH 1-Sept-2009 + +Converted to training reaction from rate rule: COm;O_rad/NonDe +""", +) + +entry( + index = 10, + label = "C2H5 + CO <=> C3H5O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.7e+07, 'cm^3/(mol*s)', '*|/', 3), + n = 1.37, + Ea = (23.807, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", + longDesc = +u""" +CH3CH2 + CO = CH3CH2CO +MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. + +Ethyl (doublet): external symmetry number (EXTSYM) = 1, one hindered rotor (methyl group, symmetry = 6) +CO (singlet): EXTSYM = 1 +TS (doublet): EXTSYM = 1, two hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 1) +CH3CH2CO (doublet): EXTSYM = 1, two hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 1) + +Converted to training reaction from rate rule: COm;CH2CH3 +""", +) + +entry( + index = 11, + label = "C3H7 + CO <=> C4H7O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.51e+10, 'cm^3/(mol*s)', '*|/', 3), + n = 0.45, + Ea = (27.9491, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", + longDesc = +u""" +CH3CH2CH2 + CO = CH3CH2CH2CO +MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. + +n-Propyl (doublet): external symmetry number (EXTSYM) = 1, two hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 4) +CO (singlet): EXTSYM = 1 +TS (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 2; propyl group, symmetry = 1) +CH3CH2CH2CO (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; ethyl group, symmetry = 1; propyl group, symmetry = 1) + +Converted to training reaction from rate rule: COm;CH2CH2CH3 +""", +) + +entry( + index = 12, + label = "C3H7-2 + CO <=> C4H7O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.61e+07, 'cm^3/(mol*s)', '*|/', 3), + n = 1.36, + Ea = (20.0832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", + longDesc = +u""" +CH3CHCH3 + CO = CH3CH(CO)CH3 +MRH CBS-QB3 calculations with 1D hindered rotor corrections [MRHCBSQB31DHR]_. + +iso-Propyl (doublet): external symmetry number (EXTSYM) = 1, two hindered rotors (methyl group, symmetry = 6; methyl group, symmetry = 6) +CO (singlet): EXTSYM = 1 +TS (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; methyl group, symmetry = 3; propyl group, symmetry = 1) +CH3CH(CO)CH3 (doublet): EXTSYM = 1, three hindered rotors (methyl group, symmetry = 3; methyl group, symmetry = 3; propyl group, symmetry = 1) + +Converted to training reaction from rate rule: COm;CH(CH3)2 +""", +) + +entry( + index = 13, + label = "CH3S + CO <=> C2H3OS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (78500, 'cm^3/(mol*s)'), + n = 2.33, + Ea = (9.33032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 10, + shortDesc = u"""CAC CBS-QB3 calcs, HO""", + longDesc = +u""" +Converted to training reaction from rate rule: COm;S_rad/NonDe +""", +) + From b5ebd37df7034bcc9af154f61a5b9cdf196cc50d Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 13:02:50 -0400 Subject: [PATCH 30/68] R_Addition_CSm rules to training reactions --- .../families/R_Addition_CSm/groups.py | 14 ++-- .../kinetics/families/R_Addition_CSm/rules.py | 60 -------------- .../R_Addition_CSm/training/dictionary.txt | 52 ++++++++++++ .../R_Addition_CSm/training/reactions.py | 80 +++++++++++++++++++ 4 files changed, 139 insertions(+), 67 deletions(-) diff --git a/input/kinetics/families/R_Addition_CSm/groups.py b/input/kinetics/families/R_Addition_CSm/groups.py index 76c914a5d2..ce213593cb 100644 --- a/input/kinetics/families/R_Addition_CSm/groups.py +++ b/input/kinetics/families/R_Addition_CSm/groups.py @@ -10,8 +10,8 @@ template(reactants=["CSm", "Y_rad"], products=["YC.=S"], ownReverse=False) reverse = "CSM_Elimination_From_Thiocarbonyl" - reversible = True + recipe(actions=[ ['LOSE_PAIR', '*1', '1'], ['CHANGE_BOND', '*1', -1, '*3'], @@ -370,13 +370,13 @@ label = "CH2CH3", group = """ -1 *2 Cs u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u1 {1,S} {6,S} {7,S} 3 H u0 {1,S} -4 Cs u0 {1,S} {5,S} {6,S} {7,S} -5 H u0 {4,S} -6 H u0 {4,S} -7 H u0 {4,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/R_Addition_CSm/rules.py b/input/kinetics/families/R_Addition_CSm/rules.py index 062825eee1..79b9b1f37d 100644 --- a/input/kinetics/families/R_Addition_CSm/rules.py +++ b/input/kinetics/families/R_Addition_CSm/rules.py @@ -6,63 +6,3 @@ longDesc = u""" """ -entry( - index = 416, - label = "CSm;Y_rad", - kinetics = ArrheniusEP( - A = (1e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", -) - -entry( - index = 417, - label = "CSm;H_rad", - kinetics = ArrheniusEP( - A = (1.18e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (2.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Guessed from CO+H_rad""", -) - -entry( - index = 418, - label = "CSm;C_methyl", - kinetics = ArrheniusEP( - A = (1.2e+13, 'cm^3/(mol*s)'), - n = 2.11, - alpha = 0, - E0 = (2.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CAC CBS-QB3 calc (using methyl group), HO Approx""", -) - -entry( - index = 419, - label = "CSm;CH2CH3", - kinetics = ArrheniusEP( - A = (2.01e+10, 'cm^3/(mol*s)'), - n = 2.22, - alpha = 0, - E0 = (0.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CAC CBS-QB3 calc (using ethyl group), HO approx""", -) - diff --git a/input/kinetics/families/R_Addition_CSm/training/dictionary.txt b/input/kinetics/families/R_Addition_CSm/training/dictionary.txt index e69de29bb2..fca7429fac 100644 --- a/input/kinetics/families/R_Addition_CSm/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_CSm/training/dictionary.txt @@ -0,0 +1,52 @@ +H +multiplicity 2 +1 *2 H u1 p0 c0 + +CS +1 *3 S u0 p1 c+1 {2,T} +2 *1 C u0 p1 c-1 {1,T} + +CHS +multiplicity 2 +1 *3 S u0 p2 c0 {2,D} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 *2 H u0 p0 c0 {2,S} + +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H3S +multiplicity 2 +1 *3 S u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H5S +multiplicity 2 +1 *3 S u0 p2 c0 {4,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/R_Addition_CSm/training/reactions.py b/input/kinetics/families/R_Addition_CSm/training/reactions.py index 80b0fe58ce..a75a7c6b4b 100644 --- a/input/kinetics/families/R_Addition_CSm/training/reactions.py +++ b/input/kinetics/families/R_Addition_CSm/training/reactions.py @@ -7,3 +7,83 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "H + CS <=> CHS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (20.92, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = +u""" +Converted to training reaction from rate rule: CSm;Y_rad +""", +) + +entry( + index = 2, + label = "H + CS <=> CHS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.18e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (11.3386, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Guessed from CO+H_rad""", + longDesc = +u""" +Converted to training reaction from rate rule: CSm;H_rad +""", +) + +entry( + index = 3, + label = "CH3 + CS <=> C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 2.11, + Ea = (10.2926, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CAC CBS-QB3 calc (using methyl group), HO Approx""", + longDesc = +u""" +Converted to training reaction from rate rule: CSm;C_methyl +""", +) + +entry( + index = 4, + label = "C2H5 + CS <=> C3H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.01e+10, 'cm^3/(mol*s)'), + n = 2.22, + Ea = (1.63176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CAC CBS-QB3 calc (using ethyl group), HO approx""", + longDesc = +u""" +Converted to training reaction from rate rule: CSm;CH2CH3 +""", +) + From 81d7ef0bdbf5cdf0e2687730b4ab73c4399684cf Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 13:03:10 -0400 Subject: [PATCH 31/68] R_Addition_MultipleBond rules to training reactions --- .../R_Addition_MultipleBond/groups.py | 1864 +- .../families/R_Addition_MultipleBond/rules.py | 40971 +------- .../training/dictionary.txt | 77715 +++++++++++++++- .../training/reactions.py | 53510 ++++++++++- 4 files changed, 131465 insertions(+), 42595 deletions(-) diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index 20013e1124..8db377189b 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -10,8 +10,8 @@ template(reactants=["R_R", "YJ"], products=["RJ_R_Y"], ownReverse=False) reverse = "Beta_Scission" - reversible = True + recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -725,10 +725,10 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} 5 C u0 {2,D} -6 C u0 {4,D} +6 C u0 {3,D} """, kinetics = None, ) @@ -810,10 +810,10 @@ """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Cd u0 {1,S} {6,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} 5 C u0 {2,D} -6 C u0 {4,D} +6 C u0 {3,D} """, kinetics = None, ) @@ -1165,10 +1165,10 @@ label = "Cdd_Cds", group = """ -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) @@ -1178,11 +1178,11 @@ label = "Ca_Cds", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 R u0 {2,S} -5 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 R u0 {1,S} +4 R u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) @@ -1192,11 +1192,11 @@ label = "Ca_Cds-HH", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) @@ -1206,11 +1206,11 @@ label = "Ca-Cdd_Cds-HH", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Cdd u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cdd u0 {2,D} """, kinetics = None, ) @@ -1220,11 +1220,11 @@ label = "Ca_Cds-CsH", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cs u0 {2,S} -5 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) @@ -1234,11 +1234,11 @@ label = "Ca_Cds-CsCs", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cs u0 {2,S} -5 Cs u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) @@ -1248,11 +1248,11 @@ label = "Ca_Cds-OneDeH", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) @@ -1333,11 +1333,11 @@ label = "Ca_Cds-OneDeCs", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 Cs u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) @@ -1418,11 +1418,11 @@ label = "Ca_Cds-TwoDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) @@ -2799,13 +2799,13 @@ label = "Cds-HH_Cds-Cs\O2s/H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} 4 H u0 {1,S} -5 Cs u0 {2,S} {7,S} +5 H u0 {2,S} 6 H u0 {2,S} -7 O2s u0 {5,S} +7 O2s u0 {3,S} """, kinetics = None, ) @@ -2815,15 +2815,15 @@ label = "Cds-HH_Cds-Cs\H3/H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *2 Cd u0 {1,S} {3,D} {7,S} +3 *1 Cd u0 {2,D} {8,S} {9,S} 4 H u0 {1,S} -5 Cs u0 {2,S} {7,S} {8,S} {9,S} -6 H u0 {2,S} -7 H u0 {5,S} -8 H u0 {5,S} -9 H u0 {5,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) @@ -3028,14 +3028,14 @@ label = "Cds-HH_Cds-(Cd-Cd-Cb)H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cb u0 {7,S} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 H u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) @@ -3045,13 +3045,13 @@ label = "Cds-HH_Cds-CdH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} 5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -3136,13 +3136,13 @@ label = "Cds-HH_Cds-CdCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -3454,13 +3454,13 @@ label = "Cds-HH_Cds-CdCt", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -3470,13 +3470,13 @@ label = "Cds-HH_Cds-CdCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -3503,13 +3503,13 @@ label = "Cds-HH_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -3564,14 +3564,14 @@ label = "Cds-HH_Cds-CdCd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -3602,13 +3602,13 @@ label = "Cds-HH_Cds-CdC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -3906,16 +3906,16 @@ label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cd u0 {7,S} {9,D} -9 Cd u0 {8,D} {10,S} -10 Cd u0 {9,S} +1 *2 Cd u0 {2,D} {3,S} {7,S} +2 *1 Cd u0 {1,D} {8,S} {9,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {10,S} +7 H u0 {1,S} +8 Cs u0 {2,S} +9 H u0 {2,S} +10 Cd u0 {6,S} """, kinetics = None, ) @@ -3925,14 +3925,14 @@ label = "Cds-CsH_Cds-(Cd-Cd-Cd)H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cd u0 {7,S} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 Cs u0 {2,S} +7 H u0 {2,S} +8 Cd u0 {4,S} """, kinetics = None, ) @@ -3942,13 +3942,13 @@ label = "Cds-CsH_Cds-Cd(Cd)H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,S} 4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,S} -7 Cd u0 {6,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} """, kinetics = None, ) @@ -3958,13 +3958,13 @@ label = "Cds-CsH_Cds-CdH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -3974,13 +3974,13 @@ label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {3,S} {6,D} +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cs u0 {1,S} {5,S} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 H u0 {2,S} """, kinetics = None, ) @@ -4065,13 +4065,13 @@ label = "Cds-CsH_Cds-CdCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} 5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -4383,13 +4383,13 @@ label = "Cds-CsH_Cds-CdCt", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -4399,13 +4399,13 @@ label = "Cds-CsH_Cds-CdCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -4415,13 +4415,13 @@ label = "Cds-CsH_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -4476,14 +4476,14 @@ label = "Cds-CsH_Cds-CdCd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -4493,13 +4493,13 @@ label = "Cds-CsH_Cds-CdC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -4764,13 +4764,13 @@ label = "Cds-CsCs_Cds-CdH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -4855,13 +4855,13 @@ label = "Cds-CsCs_Cds-CdCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} 5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -5173,13 +5173,13 @@ label = "Cds-CsCs_Cds-CdCt", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -5189,13 +5189,13 @@ label = "Cds-CsCs_Cds-CdCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -5205,13 +5205,13 @@ label = "Cds-CsCs_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -5266,14 +5266,14 @@ label = "Cds-CsCs_Cds-(Cd-Cd-Cd)Cd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} -7 Cd u0 {5,D} {8,S} -8 Cd u0 {7,S} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 Cd u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cd u0 {4,S} """, kinetics = None, ) @@ -5283,14 +5283,14 @@ label = "Cds-CsCs_Cds-CdCd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -5300,13 +5300,13 @@ label = "Cds-CsCs_Cds-CdC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -5736,13 +5736,13 @@ label = "Cds-CtH_Cds-CdH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -5827,13 +5827,13 @@ label = "Cds-CtH_Cds-CdCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -6145,13 +6145,13 @@ label = "Cds-CtH_Cds-CdCt", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -6161,13 +6161,13 @@ label = "Cds-CtH_Cds-CdCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -6177,13 +6177,13 @@ label = "Cds-CtH_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -6238,14 +6238,14 @@ label = "Cds-CtH_Cds-CdCd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -6255,13 +6255,13 @@ label = "Cds-CtH_Cds-CdC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 Ct u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -6526,13 +6526,13 @@ label = "Cds-CbH_Cds-CdH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -6542,14 +6542,14 @@ label = "Cds-CbH_Cds-Cd(CdCb)H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cb u0 {7,S} +1 *2 Cd u0 {2,D} {3,S} {5,S} +2 *1 Cd u0 {1,D} {6,S} {7,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {8,S} +5 H u0 {1,S} +6 Cb u0 {2,S} +7 H u0 {2,S} +8 Cb u0 {4,S} """, kinetics = None, ) @@ -6634,13 +6634,13 @@ label = "Cds-CbH_Cds-CdCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -6952,13 +6952,13 @@ label = "Cds-CbH_Cds-CdCt", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -6968,13 +6968,13 @@ label = "Cds-CbH_Cds-CdCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -6984,13 +6984,13 @@ label = "Cds-CbH_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -7045,14 +7045,14 @@ label = "Cds-CbH_Cds-CdCd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -7062,13 +7062,13 @@ label = "Cds-CbH_Cds-CdC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 Cb u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -7156,14 +7156,14 @@ label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} {8,S} -6 H u0 {2,S} -7 Cd u0 {3,D} {8,S} -8 Cs u0 {5,S} {7,S} +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {6,S} +5 Cd u0 {3,D} {6,S} +6 Cs u0 {4,S} {5,S} +7 H u0 {1,S} +8 H u0 {2,S} """, kinetics = None, ) @@ -7173,13 +7173,13 @@ label = "Cds-CdH_Cds-(CsH-Cds)_cyc5", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} {7,S} -6 H u0 {2,S} -7 C u0 {3,D} {5,S} +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} {5,S} +5 C u0 {3,D} {4,S} +6 H u0 {1,S} +7 H u0 {2,S} """, kinetics = None, ) @@ -7381,14 +7381,14 @@ label = "Cds(CdCb)-CdH_Cds-CbH_cycle", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} {8,B} -7 Cd u0 {3,D} {8,S} -8 Cb u0 {6,B} {7,S} +1 *1 Cd u0 {2,D} {3,S} {7,S} +2 *2 Cd u0 {1,D} {4,S} {8,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} +7 H u0 {1,S} +8 H u0 {2,S} """, kinetics = None, ) @@ -7398,14 +7398,14 @@ label = "Cds-CdH_Cds-Cb(Cb)H_cycle", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} {8,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} {8,B} -7 C u0 {3,D} -8 Cb u0 {3,S} {6,B} +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cb u0 {2,S} {5,B} +5 Cb u0 {3,S} {4,B} +6 H u0 {1,S} +7 H u0 {2,S} +8 C u0 {3,D} """, kinetics = None, ) @@ -7431,14 +7431,14 @@ label = "Cds-CdH_Cds-CdH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} +6 H u0 {2,S} 7 C u0 {3,D} -8 C u0 {6,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -7448,14 +7448,14 @@ label = "Cds-CdH_Cds-CdH_cyc5_1", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,S} {8,D} -7 Cd u0 {3,D} {6,S} -8 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {6,S} +2 *1 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 H u0 {2,S} +8 C u0 {3,D} """, kinetics = None, ) @@ -7465,14 +7465,14 @@ label = "Cds-CdH_Cds-CdH_cyc5_2", group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,S} {8,D} -7 Cd u0 {3,D} {6,S} -8 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {6,S} +2 *2 Cd u0 {1,D} {4,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cd u0 {2,S} {5,D} +5 Cd u0 {3,S} {4,D} +6 H u0 {1,S} +7 H u0 {2,S} +8 C u0 {3,D} """, kinetics = None, ) @@ -7562,14 +7562,14 @@ label = "Cds-CdH_Cds-CdCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} +6 Cs u0 {2,S} 7 C u0 {3,D} -8 C u0 {6,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -7901,14 +7901,14 @@ label = "Cds-CdH_Cds-CdCt", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} 6 Ct u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -7918,14 +7918,14 @@ label = "Cds-CdH_Cds-CdCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} 6 Cb u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -7935,14 +7935,14 @@ label = "Cds-CdH_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} 6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -8000,15 +8000,15 @@ label = "Cds-CdH_Cds-CdCd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} -7 C u0 {3,D} -8 C u0 {5,D} -9 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {8,D} +4 Cd u0 {1,S} {9,D} +5 Cd u0 {2,S} {7,D} +6 H u0 {2,S} +7 C u0 {5,D} +8 C u0 {3,D} +9 C u0 {4,D} """, kinetics = None, ) @@ -8018,17 +8018,17 @@ label = "Cds-CdH_Cds-CdCd_cyc6", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} {11,S} -7 C u0 {3,D} -8 Cd u0 {5,D} {10,S} -9 C u0 {6,D} -10 Cd u0 {8,S} {11,D} -11 Cd u0 {6,S} {10,D} +1 *2 Cd u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,S} {10,D} +3 *1 Cd u0 {1,D} {8,S} {9,S} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {4,D} {7,S} +7 Cd u0 {5,D} {6,S} +8 Cd u0 {3,S} {11,D} +9 H u0 {3,S} +10 C u0 {2,D} +11 C u0 {8,D} """, kinetics = None, ) @@ -8058,14 +8058,14 @@ label = "Cds-CdH_Cds-CdC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 H u0 {1,S} 6 CS u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -8361,13 +8361,13 @@ label = "Cds-CtCs_Cds-CdH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -8452,13 +8452,13 @@ label = "Cds-CtCs_Cds-CdCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -8770,13 +8770,13 @@ label = "Cds-CtCs_Cds-CdCt", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -8786,13 +8786,13 @@ label = "Cds-CtCs_Cds-CdCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -8802,13 +8802,13 @@ label = "Cds-CtCs_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -8863,14 +8863,14 @@ label = "Cds-CtCs_Cds-CdCd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -8880,13 +8880,13 @@ label = "Cds-CtCs_Cds-CdC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 Ct u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9151,13 +9151,13 @@ label = "Cds-CbCs_Cds-CdH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9242,13 +9242,13 @@ label = "Cds-CbCs_Cds-CdCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9560,13 +9560,13 @@ label = "Cds-CbCs_Cds-CdCt", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9576,13 +9576,13 @@ label = "Cds-CbCs_Cds-CdCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9592,13 +9592,13 @@ label = "Cds-CbCs_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9653,14 +9653,14 @@ label = "Cds-CbCs_Cds-CdCd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -9670,13 +9670,13 @@ label = "Cds-CbCs_Cds-CdC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 Cb u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -9972,15 +9972,15 @@ label = "Cds-CdCs_Cds-(Cd-Cd-Cd)H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 Cd u0 {6,D} {9,S} -9 Cd u0 {8,S} +1 *2 Cd u0 {2,D} {3,S} {7,S} +2 *1 Cd u0 {1,D} {4,S} {6,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,S} {8,D} +5 Cd u0 {3,D} {9,S} +6 Cs u0 {2,S} +7 H u0 {1,S} +8 C u0 {4,D} +9 Cd u0 {5,S} """, kinetics = None, ) @@ -9990,14 +9990,14 @@ label = "Cds-CdCs_Cds-CdH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} +6 H u0 {2,S} 7 C u0 {3,D} -8 C u0 {6,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -10087,14 +10087,14 @@ label = "Cds-CdCs_Cds-CdCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} +6 Cs u0 {2,S} 7 C u0 {3,D} -8 C u0 {6,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -10426,14 +10426,14 @@ label = "Cds-CdCs_Cds-CdCt", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} 6 Ct u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -10443,14 +10443,14 @@ label = "Cds-CdCs_Cds-CdCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} 6 Cb u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -10460,14 +10460,14 @@ label = "Cds-CdCs_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} 6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -10525,15 +10525,15 @@ label = "Cds-CdCs_Cds-CdCd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} -7 C u0 {3,D} -8 C u0 {5,D} -9 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {8,D} +4 Cd u0 {1,S} {9,D} +5 Cd u0 {2,S} {7,D} +6 Cs u0 {2,S} +7 C u0 {5,D} +8 C u0 {3,D} +9 C u0 {4,D} """, kinetics = None, ) @@ -10543,14 +10543,14 @@ label = "Cds-CdCs_Cds-CdC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 Cs u0 {1,S} 6 CS u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -11028,13 +11028,13 @@ label = "Cds-CtCt_Cds-CdH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11119,13 +11119,13 @@ label = "Cds-CtCt_Cds-CdCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11437,13 +11437,13 @@ label = "Cds-CtCt_Cds-CdCt", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} +5 Ct u0 {2,S} 6 Ct u0 {2,S} -7 C u0 {5,D} +7 C u0 {3,D} """, kinetics = None, ) @@ -11453,13 +11453,13 @@ label = "Cds-CtCt_Cds-CdCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cb u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11469,13 +11469,13 @@ label = "Cds-CtCt_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CO u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11530,14 +11530,14 @@ label = "Cds-CtCt_Cds-CdCd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -11547,13 +11547,13 @@ label = "Cds-CtCt_Cds-CdC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) @@ -11909,14 +11909,14 @@ label = "Cds-CdCt_Cds-CdH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} +6 H u0 {2,S} 7 C u0 {3,D} -8 C u0 {6,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12006,14 +12006,14 @@ label = "Cds-CdCt_Cds-CdCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} +6 Cs u0 {2,S} 7 C u0 {3,D} -8 C u0 {6,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12345,14 +12345,14 @@ label = "Cds-CdCt_Cds-CdCt", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} 6 Ct u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12362,14 +12362,14 @@ label = "Cds-CdCt_Cds-CdCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} 6 Cb u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12379,14 +12379,14 @@ label = "Cds-CdCt_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} 6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12444,15 +12444,15 @@ label = "Cds-CdCt_Cds-CdCd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} -7 C u0 {3,D} -8 C u0 {5,D} -9 C u0 {6,D} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {8,D} +4 Cd u0 {1,S} {9,D} +5 Cd u0 {2,S} {7,D} +6 Ct u0 {2,S} +7 C u0 {5,D} +8 C u0 {3,D} +9 C u0 {4,D} """, kinetics = None, ) @@ -12462,14 +12462,14 @@ label = "Cds-CdCt_Cds-CdC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {8,D} +5 Ct u0 {1,S} 6 CS u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} +8 C u0 {4,D} """, kinetics = None, ) @@ -12848,11 +12848,11 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 Cd u0 {2,S} {9,D} +5 Cd u0 {2,S} {9,D} +6 H u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} -9 C u0 {6,D} +9 C u0 {5,D} """, kinetics = None, ) @@ -12951,11 +12951,11 @@ 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {9,D} +5 Cd u0 {2,S} {9,D} +6 Cs u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} -9 C u0 {6,D} +9 C u0 {5,D} """, kinetics = None, ) @@ -13713,11 +13713,11 @@ label = "Ct-H_Ct-Cd", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Cd u0 {2,S} {5,D} -5 C u0 {4,D} +1 *2 Ct u0 {2,T} {3,S} +2 *1 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 H u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) @@ -13807,11 +13807,11 @@ label = "Ct-Cs_Ct-Cd", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 Cd u0 {2,S} {5,D} -5 C u0 {4,D} +1 *2 Ct u0 {2,T} {3,S} +2 *1 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) @@ -14033,11 +14033,11 @@ label = "Ct-Ct_Ct-Cd", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Ct u0 {1,S} -4 Cd u0 {2,S} {5,D} -5 C u0 {4,D} +1 *2 Ct u0 {2,T} {3,S} +2 *1 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Ct u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) @@ -14265,10 +14265,10 @@ label = "Od_CO", group = """ -1 *1 O2d u0 {2,D} -2 *2 C u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) @@ -14278,10 +14278,10 @@ label = "Od_CO-HH", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -14291,10 +14291,10 @@ label = "Od_CO-NdH", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O2s,S2s] u0 {2,S} -4 H u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cs,O2s,S2s] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -14304,10 +14304,10 @@ label = "Od_CO-CsH", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 H u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -14317,10 +14317,10 @@ label = "Od_CO-NdNd", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O2s,S2s] u0 {2,S} -4 [Cs,O2s,S2s] u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cs,O2s,S2s] u0 {1,S} +4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) @@ -14330,10 +14330,10 @@ label = "Od_CO-CsCs", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 Cs u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -14343,10 +14343,10 @@ label = "Od_CO-DeH", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {2,S} -4 H u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -14356,10 +14356,10 @@ label = "Od_CO-CdH", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} -4 H u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cd u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -14369,10 +14369,10 @@ label = "Od_CO-CtH", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 H u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Ct u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -14382,10 +14382,10 @@ label = "Od_CO-DeNd", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {2,S} -4 [Cs,O2s,S2s] u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) @@ -14395,10 +14395,10 @@ label = "Od_CO-CdCs", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} -4 Cs u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Cd u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -14408,10 +14408,10 @@ label = "Od_CO-CtCs", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 Cs u0 {2,S} +1 *2 CO u0 {2,D} {3,S} {4,S} +2 *1 O2d u0 {1,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -14421,9 +14421,9 @@ label = "Od_Cdd", group = """ -1 *1 O2d u0 {2,D} -2 *2 C u0 {1,D} {3,D} -3 R!H u0 {2,D} +1 *2 C u0 {2,D} {3,D} +2 *1 O2d u0 {1,D} +3 R!H u0 {1,D} """, kinetics = None, ) @@ -14518,10 +14518,10 @@ label = "N3d_Cds", group = """ -1 *1 N3d u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) @@ -14531,11 +14531,11 @@ label = "N3d-H_Cds", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} -5 H u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -14545,11 +14545,11 @@ label = "N3d-H_Cds-HH", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} -5 H u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -14559,11 +14559,11 @@ label = "N3d-H_Cds-NonDeH", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} -4 H u0 {2,S} -5 H u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -14573,11 +14573,11 @@ label = "N3d-H_Cds-NonDe2", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} -4 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} -5 H u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +4 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -14587,11 +14587,11 @@ label = "N3d-NonDe_Cds", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 R!H u0 {2,S} -5 [Cs,N3s,N5sc,O2s,S2s] u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 R!H u0 {1,S} +4 R!H u0 {1,S} +5 [Cs,N3s,N5sc,O2s,S2s] u0 {2,S} """, kinetics = None, ) @@ -14601,11 +14601,11 @@ label = "N3d-OneDe_Cds", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 R!H u0 {2,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 N3d u0 {1,D} {5,S} +3 R!H u0 {1,S} +4 R!H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) @@ -14810,9 +14810,9 @@ label = "N3t_Ct-H", group = """ -1 *1 N3t u0 {2,T} -2 *2 Ct u0 {1,T} {3,S} -3 H u0 {2,S} +1 *2 Ct u0 {2,T} {3,S} +2 *1 N3t u0 {1,T} +3 H u0 {1,S} """, kinetics = None, ) @@ -14822,9 +14822,9 @@ label = "N3t_Ct-NonDe", group = """ -1 *1 N3t u0 {2,T} -2 *2 Ct u0 {1,T} {3,S} -3 [Cs,N3s,N5sc,O2s,S2s] u0 {2,S} +1 *2 Ct u0 {2,T} {3,S} +2 *1 N3t u0 {1,T} +3 [Cs,N3s,N5sc,O2s,S2s] u0 {1,S} """, kinetics = None, ) @@ -14834,9 +14834,9 @@ label = "N3t_Ct-OneDe", group = """ -1 *1 N3t u0 {2,T} -2 *2 Ct u0 {1,T} {3,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 Ct u0 {2,T} {3,S} +2 *1 N3t u0 {1,T} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) @@ -14903,10 +14903,10 @@ label = "Sd_Cd", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) @@ -14916,10 +14916,10 @@ label = "Sd_Cds-HH", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -14929,10 +14929,10 @@ label = "Sd_Cds-CsH", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 H u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -14942,10 +14942,10 @@ label = "Sd_Cds-OsH", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 O2s u0 {2,S} -4 H u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 O2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -14955,10 +14955,10 @@ label = "Sd_Cds-OsCs", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 O2s u0 {2,S} -4 Cs u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 O2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -14968,10 +14968,10 @@ label = "Sd_Cds-CsCs", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 Cs u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -14981,10 +14981,10 @@ label = "Sd_Cds-OneDeH", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -4 H u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -14994,10 +14994,10 @@ label = "Sd_Cds-CtH", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 H u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -15007,10 +15007,10 @@ label = "Sd_Cds-CbH", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 H u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -15020,10 +15020,10 @@ label = "Sd_Cds-COH", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CO u0 {2,S} -4 H u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -15033,11 +15033,11 @@ label = "Sd_Cds-CdH", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 H u0 {2,S} -5 C u0 {3,D} +1 *2 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *1 S2d u0 p2 {1,D} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) @@ -15047,10 +15047,10 @@ label = "Sd_Cds-C=SH", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CS u0 {2,S} -4 H u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -15060,10 +15060,10 @@ label = "Sd_Cds-OneDeCs", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -4 Cs u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -15073,10 +15073,10 @@ label = "Sd_Cds-CtCs", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 Cs u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -15086,10 +15086,10 @@ label = "Sd_Cds-CbCs", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 Cs u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -15099,10 +15099,10 @@ label = "Sd_Cds-COCs", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CO u0 {2,S} -4 Cs u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -15112,11 +15112,11 @@ label = "Sd_Cds-CdCs", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 Cs u0 {2,S} -5 C u0 {3,D} +1 *2 CS u0 {2,S} {3,D} {4,S} +2 Cd u0 {1,S} {5,D} +3 *1 S2d u0 p2 {1,D} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) @@ -15126,10 +15126,10 @@ label = "Sd_Cds-C=SCs", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CS u0 {2,S} -4 Cs u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) @@ -15139,10 +15139,10 @@ label = "Sd_Cds-TwoDe", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *2 CS u0 {2,D} {3,S} {4,S} +2 *1 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) @@ -16860,10 +16860,10 @@ label = "CdsJ", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} 3 R u0 {1,S} -4 R u0 {2,S} +4 R u0 {1,S} 5 R u0 {2,S} """, kinetics = None, @@ -16874,11 +16874,11 @@ label = "CdsJ-H", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -16902,11 +16902,11 @@ label = "CdsJ-Cs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 Cs u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 Cs u0 {2,S} """, kinetics = None, ) @@ -16916,11 +16916,11 @@ label = "CdsJ-Ct", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 Ct u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 Ct u0 {2,S} """, kinetics = None, ) @@ -16930,11 +16930,11 @@ label = "CdsJ-Cb", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 Cb u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 Cb u0 {2,S} """, kinetics = None, ) @@ -16944,11 +16944,11 @@ label = "CdsJ-CO", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 CO u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 CO u0 {2,S} """, kinetics = None, ) @@ -16986,12 +16986,12 @@ label = "CdsJ-Cd", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -5 R u0 {2,S} -6 R u0 {2,S} +1 C u0 {2,D} {4,S} {5,S} +2 *3 C u1 p0 {1,D} {3,S} +3 Cd u0 {2,S} {6,D} +4 R u0 {1,S} +5 R u0 {1,S} +6 C u0 {3,D} """, kinetics = None, ) @@ -17001,11 +17001,11 @@ label = "CdsJ-C=S", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 CS u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 C u0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 CS u0 {2,S} """, kinetics = None, ) @@ -17253,9 +17253,9 @@ label = "SsJ-Cd", group = """ -1 *3 S2s u1 p2 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 Cd u0 {2,S} {3,D} +2 *3 S2s u1 p2 {1,S} +3 C u0 {1,D} """, kinetics = None, ) diff --git a/input/kinetics/families/R_Addition_MultipleBond/rules.py b/input/kinetics/families/R_Addition_MultipleBond/rules.py index 9a6b199825..446e0ba69e 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/rules.py +++ b/input/kinetics/families/R_Addition_MultipleBond/rules.py @@ -7,40974 +7,17 @@ """ entry( - index = 1, - label = "Cds-HH_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (20900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2, - label = "Cds-HH_Cds-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2120, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 3, - label = "Cds-HH_Cds-HH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 4, - label = "Cds-HH_Cds-HH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1260, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 5, - label = "Cds-HH_Cds-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (22100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 6, - label = "Cds-HH_Cds-HH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3840, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 7, - label = "Cds-HH_Cds-HH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (497, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 8, - label = "Cds-HH_Cds-HH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (7750, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 9, - label = "Cds-HH_Cds-HH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2650, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 10, - label = "Cds-HH_Cds-HH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (10200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 11, - label = "Cds-HH_Cds-HH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2520, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 12, - label = "Cds-HH_Cds-HH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (403, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 13, - label = "Cds-HH_Cds-HH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (9460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 14, - label = "Cds-HH_Cds-HH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2130, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 15, - label = "Cds-HH_Cds-HH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (544, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 16, - label = "Cds-HH_Cds-HH;CdsJ-H", - kinetics = ArrheniusEP( - A = (14300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 17, - label = "Cds-HH_Cds-HH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (7590, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 18, - label = "Cds-HH_Cds-HH;CbJ", - kinetics = ArrheniusEP( - A = (22600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 19, - label = "Cds-HH_Cds-CsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (21000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 20, - label = "Cds-HH_Cds-CsH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2130, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 21, - label = "Cds-HH_Cds-CsH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1710, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 22, - label = "Cds-HH_Cds-CsH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 23, - label = "Cds-HH_Cds-CsH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (22200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 24, - label = "Cds-HH_Cds-CsH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3860, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 25, - label = "Cds-HH_Cds-CsH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (499, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 26, - label = "Cds-HH_Cds-CsH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (7780, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 27, - label = "Cds-HH_Cds-CsH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 28, - label = "Cds-HH_Cds-CsH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (10300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 29, - label = "Cds-HH_Cds-CsH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2530, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 30, - label = "Cds-HH_Cds-CsH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (404, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 31, - label = "Cds-HH_Cds-CsH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (9500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 32, - label = "Cds-HH_Cds-CsH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2140, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 33, - label = "Cds-HH_Cds-CsH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (546, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 34, - label = "Cds-HH_Cds-CsH;CdsJ-H", - kinetics = ArrheniusEP( - A = (14400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 35, - label = "Cds-HH_Cds-CsH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (7620, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 36, - label = "Cds-HH_Cds-CsH;CbJ", - kinetics = ArrheniusEP( - A = (22700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 37, - label = "Cds-HH_Cds-CsCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (26400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 38, - label = "Cds-HH_Cds-CsCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 39, - label = "Cds-HH_Cds-CsCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (2150, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 40, - label = "Cds-HH_Cds-CsCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1590, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 41, - label = "Cds-HH_Cds-CsCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (27900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 42, - label = "Cds-HH_Cds-CsCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (4860, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 43, - label = "Cds-HH_Cds-CsCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (628, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 44, - label = "Cds-HH_Cds-CsCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (9790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 45, - label = "Cds-HH_Cds-CsCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (3340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 46, - label = "Cds-HH_Cds-CsCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (12900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 47, - label = "Cds-HH_Cds-CsCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (3180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 48, - label = "Cds-HH_Cds-CsCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (509, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 49, - label = "Cds-HH_Cds-CsCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (12000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 50, - label = "Cds-HH_Cds-CsCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2690, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 51, - label = "Cds-HH_Cds-CsCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (687, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 52, - label = "Cds-HH_Cds-CsCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (18100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 53, - label = "Cds-HH_Cds-CsCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (9580, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 54, - label = "Cds-HH_Cds-CsCs;CbJ", - kinetics = ArrheniusEP( - A = (28600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 55, - label = "Cds-HH_Cds-CdH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (23600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 56, - label = "Cds-HH_Cds-CdH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 57, - label = "Cds-HH_Cds-CdH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 58, - label = "Cds-HH_Cds-CdH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1420, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 59, - label = "Cds-HH_Cds-CdH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (24900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 60, - label = "Cds-HH_Cds-CdH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (4330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 61, - label = "Cds-HH_Cds-CdH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (561, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 62, - label = "Cds-HH_Cds-CdH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (8740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 63, - label = "Cds-HH_Cds-CdH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2980, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 64, - label = "Cds-HH_Cds-CdH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (11500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 65, - label = "Cds-HH_Cds-CdH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2840, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 66, - label = "Cds-HH_Cds-CdH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (454, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 67, - label = "Cds-HH_Cds-CdH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (10700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 68, - label = "Cds-HH_Cds-CdH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 69, - label = "Cds-HH_Cds-CdH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (614, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 70, - label = "Cds-HH_Cds-CdH;CdsJ-H", - kinetics = ArrheniusEP( - A = (245, 'cm^3/(mol*s)'), - n = 3.08, - alpha = 0, - E0 = (1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte. Update BMK/6-311G(2d,d,p) Eckart no HR.""", -) - -entry( - index = 71, - label = "Cds-HH_Cds-CdH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (8550, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 72, - label = "Cds-HH_Cds-CdH;CbJ", - kinetics = ArrheniusEP( - A = (25500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-3.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 73, - label = "Cds-HH_Cds-CdCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (26800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 74, - label = "Cds-HH_Cds-CdCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2720, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 75, - label = "Cds-HH_Cds-CdCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (2180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 76, - label = "Cds-HH_Cds-CdCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 77, - label = "Cds-HH_Cds-CdCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (28200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 78, - label = "Cds-HH_Cds-CdCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (4920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 79, - label = "Cds-HH_Cds-CdCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (636, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 80, - label = "Cds-HH_Cds-CdCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (9920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 81, - label = "Cds-HH_Cds-CdCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (3390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 82, - label = "Cds-HH_Cds-CdCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (13100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 83, - label = "Cds-HH_Cds-CdCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (3220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 84, - label = "Cds-HH_Cds-CdCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (515, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 85, - label = "Cds-HH_Cds-CdCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (12100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 86, - label = "Cds-HH_Cds-CdCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2730, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 87, - label = "Cds-HH_Cds-CdCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (696, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 88, - label = "Cds-HH_Cds-CdCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (18300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 89, - label = "Cds-HH_Cds-CdCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (9710, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 90, - label = "Cds-HH_Cds-CdCs;CbJ", - kinetics = ArrheniusEP( - A = (28900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-4.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 91, - label = "Cds-HH_Cds-CdCd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (81600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 92, - label = "Cds-HH_Cds-CdCd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (8280, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 93, - label = "Cds-HH_Cds-CdCd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (6640, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 94, - label = "Cds-HH_Cds-CdCd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (4920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 95, - label = "Cds-HH_Cds-CdCd;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (86100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 96, - label = "Cds-HH_Cds-CdCd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (15000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 97, - label = "Cds-HH_Cds-CdCd;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (1940, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 98, - label = "Cds-HH_Cds-CdCd;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (30200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 99, - label = "Cds-HH_Cds-CdCd;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (10300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 100, - label = "Cds-HH_Cds-CdCd;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (39900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 101, - label = "Cds-HH_Cds-CdCd;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (9820, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 102, - label = "Cds-HH_Cds-CdCd;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (1570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 103, - label = "Cds-HH_Cds-CdCd;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (36900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 104, - label = "Cds-HH_Cds-CdCd;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (8320, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 105, - label = "Cds-HH_Cds-CdCd;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (2120, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 106, - label = "Cds-HH_Cds-CdCd;CdsJ-H", - kinetics = ArrheniusEP( - A = (55800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 107, - label = "Cds-HH_Cds-CdCd;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (29600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 108, - label = "Cds-HH_Cds-CdCd;CbJ", - kinetics = ArrheniusEP( - A = (88100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-5.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 109, - label = "Cds-HH_Cds-CbH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (7700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 110, - label = "Cds-HH_Cds-CbH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (782, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 111, - label = "Cds-HH_Cds-CbH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (627, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 112, - label = "Cds-HH_Cds-CbH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (464, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 113, - label = "Cds-HH_Cds-CbH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (8120, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 114, - label = "Cds-HH_Cds-CbH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1410, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 115, - label = "Cds-HH_Cds-CbH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (183, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 116, - label = "Cds-HH_Cds-CbH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2850, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 117, - label = "Cds-HH_Cds-CbH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (974, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 118, - label = "Cds-HH_Cds-CbH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 119, - label = "Cds-HH_Cds-CbH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (926, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 120, - label = "Cds-HH_Cds-CbH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (148, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 121, - label = "Cds-HH_Cds-CbH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3480, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 122, - label = "Cds-HH_Cds-CbH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (785, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 123, - label = "Cds-HH_Cds-CbH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 124, - label = "Cds-HH_Cds-CbH;CdsJ-H", - kinetics = ArrheniusEP( - A = (5270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 125, - label = "Cds-HH_Cds-CbH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 126, - label = "Cds-HH_Cds-CbH;CbJ", - kinetics = ArrheniusEP( - A = (8320, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 127, - label = "Cds-HH_Cds-CbCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (16300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 128, - label = "Cds-HH_Cds-CbCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 129, - label = "Cds-HH_Cds-CbCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 130, - label = "Cds-HH_Cds-CbCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (985, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 131, - label = "Cds-HH_Cds-CbCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (17200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 132, - label = "Cds-HH_Cds-CbCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 133, - label = "Cds-HH_Cds-CbCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (388, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 134, - label = "Cds-HH_Cds-CbCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (6050, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 135, - label = "Cds-HH_Cds-CbCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2070, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 136, - label = "Cds-HH_Cds-CbCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (7990, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 137, - label = "Cds-HH_Cds-CbCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1960, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 138, - label = "Cds-HH_Cds-CbCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (314, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 139, - label = "Cds-HH_Cds-CbCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (7380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 140, - label = "Cds-HH_Cds-CbCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 141, - label = "Cds-HH_Cds-CbCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (425, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 142, - label = "Cds-HH_Cds-CbCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (11200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 143, - label = "Cds-HH_Cds-CbCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (5920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 144, - label = "Cds-HH_Cds-CbCs;CbJ", - kinetics = ArrheniusEP( - A = (17600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 145, - label = "Cds-HH_Cds-CtH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (30600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 146, - label = "Cds-HH_Cds-CtH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (3100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 147, - label = "Cds-HH_Cds-CtH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (2490, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 148, - label = "Cds-HH_Cds-CtH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1840, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 149, - label = "Cds-HH_Cds-CtH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (32300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 150, - label = "Cds-HH_Cds-CtH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (5620, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 151, - label = "Cds-HH_Cds-CtH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (727, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 152, - label = "Cds-HH_Cds-CtH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (11300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 153, - label = "Cds-HH_Cds-CtH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (3870, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 154, - label = "Cds-HH_Cds-CtH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (15000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 155, - label = "Cds-HH_Cds-CtH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (3680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 156, - label = "Cds-HH_Cds-CtH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (589, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 157, - label = "Cds-HH_Cds-CtH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (13800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 158, - label = "Cds-HH_Cds-CtH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (3120, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 159, - label = "Cds-HH_Cds-CtH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (795, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 160, - label = "Cds-HH_Cds-CtH;CdsJ-H", - kinetics = ArrheniusEP( - A = (20900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 161, - label = "Cds-HH_Cds-CtH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (11100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 162, - label = "Cds-HH_Cds-CtH;CbJ", - kinetics = ArrheniusEP( - A = (33000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-3.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 163, - label = "Cds-HH_Cds-CtCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (31300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 164, - label = "Cds-HH_Cds-CtCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (3180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 165, - label = "Cds-HH_Cds-CtCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (2550, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 166, - label = "Cds-HH_Cds-CtCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1890, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 167, - label = "Cds-HH_Cds-CtCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (33000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 168, - label = "Cds-HH_Cds-CtCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (5750, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 169, - label = "Cds-HH_Cds-CtCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (744, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 170, - label = "Cds-HH_Cds-CtCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (11600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 171, - label = "Cds-HH_Cds-CtCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (3960, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 172, - label = "Cds-HH_Cds-CtCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (15300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 173, - label = "Cds-HH_Cds-CtCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (3770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 174, - label = "Cds-HH_Cds-CtCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (603, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 175, - label = "Cds-HH_Cds-CtCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (14200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 176, - label = "Cds-HH_Cds-CtCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (3190, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 177, - label = "Cds-HH_Cds-CtCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (814, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 178, - label = "Cds-HH_Cds-CtCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (21400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 179, - label = "Cds-HH_Cds-CtCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (11400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 180, - label = "Cds-HH_Cds-CtCs;CbJ", - kinetics = ArrheniusEP( - A = (33800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-3.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 181, - label = "Cds-HH_Ca;CsJ-HHH", - kinetics = ArrheniusEP( - A = (22600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 182, - label = "Cds-HH_Ca;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 183, - label = "Cds-HH_Ca;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1840, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 184, - label = "Cds-HH_Ca;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1360, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 185, - label = "Cds-HH_Ca;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (23800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 186, - label = "Cds-HH_Ca;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (4150, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 187, - label = "Cds-HH_Ca;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (537, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 188, - label = "Cds-HH_Ca;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (8370, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 189, - label = "Cds-HH_Ca;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2860, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 190, - label = "Cds-HH_Ca;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (11100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 191, - label = "Cds-HH_Ca;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2720, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 192, - label = "Cds-HH_Ca;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (435, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 193, - label = "Cds-HH_Ca;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (10200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 194, - label = "Cds-HH_Ca;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 195, - label = "Cds-HH_Ca;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (588, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 196, - label = "Cds-HH_Ca;CdsJ-H", - kinetics = ArrheniusEP( - A = (15400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 197, - label = "Cds-HH_Ca;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (8190, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 198, - label = "Cds-HH_Ca;CbJ", - kinetics = ArrheniusEP( - A = (24400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 199, - label = "Cds-CsH_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (10000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 200, - label = "Cds-CsH_Cds-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1020, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 201, - label = "Cds-CsH_Cds-HH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (818, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 202, - label = "Cds-CsH_Cds-HH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (606, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 203, - label = "Cds-CsH_Cds-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (10600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 204, - label = "Cds-CsH_Cds-HH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1850, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 205, - label = "Cds-CsH_Cds-HH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (239, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 206, - label = "Cds-CsH_Cds-HH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (3720, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 207, - label = "Cds-CsH_Cds-HH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 208, - label = "Cds-CsH_Cds-HH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (4910, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 209, - label = "Cds-CsH_Cds-HH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1210, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 210, - label = "Cds-CsH_Cds-HH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (193, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 211, - label = "Cds-CsH_Cds-HH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (4540, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 212, - label = "Cds-CsH_Cds-HH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1020, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 213, - label = "Cds-CsH_Cds-HH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (261, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 214, - label = "Cds-CsH_Cds-HH;CdsJ-H", - kinetics = ArrheniusEP( - A = (6870, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 215, - label = "Cds-CsH_Cds-HH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3640, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 216, - label = "Cds-CsH_Cds-HH;CbJ", - kinetics = ArrheniusEP( - A = (10800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 217, - label = "Cds-CsH_Cds-CsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (10100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 218, - label = "Cds-CsH_Cds-CsH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1020, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 219, - label = "Cds-CsH_Cds-CsH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (821, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 220, - label = "Cds-CsH_Cds-CsH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (608, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 221, - label = "Cds-CsH_Cds-CsH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (10600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 222, - label = "Cds-CsH_Cds-CsH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1850, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 223, - label = "Cds-CsH_Cds-CsH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (240, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 224, - label = "Cds-CsH_Cds-CsH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (3740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 225, - label = "Cds-CsH_Cds-CsH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1280, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 226, - label = "Cds-CsH_Cds-CsH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (4930, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 227, - label = "Cds-CsH_Cds-CsH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1210, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 228, - label = "Cds-CsH_Cds-CsH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (194, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 229, - label = "Cds-CsH_Cds-CsH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (4560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 230, - label = "Cds-CsH_Cds-CsH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1030, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 231, - label = "Cds-CsH_Cds-CsH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (262, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 232, - label = "Cds-CsH_Cds-CsH;CdsJ-H", - kinetics = ArrheniusEP( - A = (6900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 233, - label = "Cds-CsH_Cds-CsH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 234, - label = "Cds-CsH_Cds-CsH;CbJ", - kinetics = ArrheniusEP( - A = (10900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 235, - label = "Cds-CsH_Cds-CsCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (12700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 236, - label = "Cds-CsH_Cds-CsCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 237, - label = "Cds-CsH_Cds-CsCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1030, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 238, - label = "Cds-CsH_Cds-CsCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (765, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 239, - label = "Cds-CsH_Cds-CsCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (13400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 240, - label = "Cds-CsH_Cds-CsCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 241, - label = "Cds-CsH_Cds-CsCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (301, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 242, - label = "Cds-CsH_Cds-CsCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (4700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 243, - label = "Cds-CsH_Cds-CsCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 244, - label = "Cds-CsH_Cds-CsCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (6210, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 245, - label = "Cds-CsH_Cds-CsCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1530, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 246, - label = "Cds-CsH_Cds-CsCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (244, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 247, - label = "Cds-CsH_Cds-CsCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (5740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 248, - label = "Cds-CsH_Cds-CsCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 249, - label = "Cds-CsH_Cds-CsCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 250, - label = "Cds-CsH_Cds-CsCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (8680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 251, - label = "Cds-CsH_Cds-CsCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (4600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 252, - label = "Cds-CsH_Cds-CsCs;CbJ", - kinetics = ArrheniusEP( - A = (13700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 253, - label = "Cds-CsH_Cds-CdH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (11300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 254, - label = "Cds-CsH_Cds-CdH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1150, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 255, - label = "Cds-CsH_Cds-CdH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (922, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 256, - label = "Cds-CsH_Cds-CdH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (683, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 257, - label = "Cds-CsH_Cds-CdH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (11900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 258, - label = "Cds-CsH_Cds-CdH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2080, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 259, - label = "Cds-CsH_Cds-CdH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (269, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 260, - label = "Cds-CsH_Cds-CdH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (4190, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 261, - label = "Cds-CsH_Cds-CdH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 262, - label = "Cds-CsH_Cds-CdH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (5540, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 263, - label = "Cds-CsH_Cds-CdH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1360, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 264, - label = "Cds-CsH_Cds-CdH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (218, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 265, - label = "Cds-CsH_Cds-CdH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (5120, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 266, - label = "Cds-CsH_Cds-CdH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1150, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 267, - label = "Cds-CsH_Cds-CdH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (295, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 268, - label = "Cds-CsH_Cds-CdH;CdsJ-H", - kinetics = ArrheniusEP( - A = (7740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 269, - label = "Cds-CsH_Cds-CdH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (4110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 270, - label = "Cds-CsH_Cds-CdH;CbJ", - kinetics = ArrheniusEP( - A = (12200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 271, - label = "Cds-CsH_Cds-CdCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (12800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 272, - label = "Cds-CsH_Cds-CdCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 273, - label = "Cds-CsH_Cds-CdCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1050, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 274, - label = "Cds-CsH_Cds-CdCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (775, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 275, - label = "Cds-CsH_Cds-CdCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (13600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 276, - label = "Cds-CsH_Cds-CdCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2360, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 277, - label = "Cds-CsH_Cds-CdCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (305, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 278, - label = "Cds-CsH_Cds-CdCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (4760, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 279, - label = "Cds-CsH_Cds-CdCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1630, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 280, - label = "Cds-CsH_Cds-CdCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (6290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 281, - label = "Cds-CsH_Cds-CdCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1550, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. -""", -) - -entry( - index = 282, - label = "Cds-CsH_Cds-CdCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (247, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. -""", -) - -entry( - index = 283, - label = "Cds-CsH_Cds-CdCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (5810, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. -""", -) - -entry( - index = 284, - label = "Cds-CsH_Cds-CdCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1310, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. -""", -) - -entry( - index = 285, - label = "Cds-CsH_Cds-CdCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (334, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. -""", -) - -entry( - index = 286, - label = "Cds-CsH_Cds-CdCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (8790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 3. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. -""", -) - -entry( - index = 287, - label = "Cds-CsH_Cds-CdCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (4660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 20. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. -""", -) - -entry( - index = 288, - label = "Cds-CsH_Cds-CdCs;CbJ", - kinetics = ArrheniusEP( - A = (13900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 20. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. -""", -) - -entry( - index = 289, - label = "Cds-CsH_Cds-CdCd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (39100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -in his reaction type 20. Based on the recommendations of -[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. -""", -) - -entry( - index = 290, - label = "Cds-CsH_Cds-CdCd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (3980, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[94] Baulch,D.L.; Cobos,C.J.;Cox,R.A;Frank,P.;Hayman,G.;Just,T.;Kerr,J.A.;Murells,T.;Philling,M.J.;Troe,J.;Walker,R.W.; Warnatz, J. J Phys Chem. Ref. Data 1994,23,847. -literature review. C2H4 + H --> C2H5. C.D.W. divided rate expression by 2, to get rate of addition per site -pg.916-920: Discussion on evaluated data - -H+C2H4(+m) --> C2H5(+m): "The analysis of the rxn is based on theoretical fall-off - -curves and strong collision low pressure rate coefficients which were calculated -using a rxn threshold of 154.78 kJ/mol." The rate coefficient stored in RMG -is the high-pressure limit, k_inf. -MRH 31-Aug-2009 -""", -) - -entry( - index = 291, - label = "Cds-CsH_Cds-CdCd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (3190, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -literature review. C2H4 + CH3 --> n-C3H7. C.D.W. divided rate expression by 2, to get rate of addition per site -pg. 1191: Discussion on evaluated data - -Entry 18,16 (b) - -Recommended data is from other Review paper by Kerr and Parsonage (1972) - -MRH 28-Aug-2009 -""", -) - -entry( - index = 292, - label = "Cds-CsH_Cds-CdCd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (2360, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[147] Knyazev,V.D.;Slagle,I.R. J Phys. Chem. 1996 100, 5318. -Pressure up to 10 atm. Excitation; thermal, analysis: mass spectrometry. C2H4 + C2H5--> n-C4H9. C.D.W. divided rate expression by 2, to get rate of addtion per site -""", -) - -entry( - index = 293, - label = "Cds-CsH_Cds-CdCd;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (41300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[90] Tsang,W.J. Phys. Chem. Ref. Data 1987,16,471. -literature review. C2H4+ CH2OH --> CH2CH2CH2OH C.D.W. divided rate expression by 2, to get rate of addition per site -pg. 502: Discussion on evaluated data - -Entry 39,18 (a): No data available at the time. Author suggests rate coefficient expression - -of 8.0x10^-14 * exp(-3500/T) cm3/molecule/s noting rates of alkyl radical addition -to ethylene are similar (Kerr, J.A., Trotman-Dickenson, A.F.) -MRH 30-Aug-2009 -""", -) - -entry( - index = 294, - label = "Cds-CsH_Cds-CdCd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (7200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[148] Weissman and Benson. Estimated values. Activation energy is a lower limit. Pressure 1.00 atm. -C2H4 + C2H3 --> CH2=CHCH2CH2 C.D.W. divided rate expression by 2, to get rate of addition per site -""", -) - -entry( - index = 295, - label = "Cds-CsH_Cds-CdCd;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (931, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[89] Tsang et al. Literature Review. -C2H4 + OH --> CH2CH2OH C.D.W. divided rate expression by 2, to get rate of addition per site - -pg. 1189: Discussion on evaluated data (in theory) - -Online reference does not have pages 1188-1189; pages 1198-1199 come between -pages 1187&1190 and between 1197&1200 -Following discussion is only based on table (pg. 1097) that summarizes all evaluated - -data in the reference -Entry 18,6 (b) - -Table states rxn is pressure-dependent: C2H4+OH(+M)=C2H4OH(+M) - -Only data available in table is k=9.0x10^-12 -MRH 28-Aug-2009 -""", -) - -entry( - index = 296, - label = "Cds-CsH_Cds-CdCd;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (14500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[149] Tsang experiments and limited review. CH3CH=CH2 + H --> iso-C3H7 -""", -) - -entry( - index = 297, - label = "Cds-CsH_Cds-CdCd;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (4950, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[150] Knayzev et al. Data derived from fitting to a complex mechanism. Pressure up to 10 atm. Excitation : flash photolysis, analysis : mass spectrometry -CH3CH=CH2 + CH3 --> sec-C4H9 -""", -) - -entry( - index = 298, - label = "Cds-CsH_Cds-CdCd;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (19200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[93] Tsang literature review. CH3CH=CH2 + CH3 --> sec-C4H9 -pg.237-239: Discussion on evaluated data - -Entry 46,16(a): Recommended rate coefficient is that reported by Kerr and Parsonage (1972). - -Author notes that rxn is pressure dependent and lists fall-off ratios and -collision efficiencies; these are not stored in RMG. -MRH 31-Aug-2009 -""", -) - -entry( - index = 299, - label = "Cds-CsH_Cds-CdCd;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (4710, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[151] Barbe et al. Data is estimated. Pressure 0.04-0.26 atm. CH3CH=CH2 + .CH2CH=CH2 --> CH3CH(.)CH2CH2CH=CH2 -""", -) - -entry( - index = 300, - label = "Cds-CsH_Cds-CdCd;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (754, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[93] Tsang literature review. CH3CH=CH2 + tert-C4H9 --> (CH3)3CCH2CH(.)CH3 -pg.247: Discussion on evaluated data - -Entry 46,44(terminal): Recommended rate coefficient is based on summary of data on alkyl - -radical addition to olefins (Kerr and Parsonage, 1972). -MRH 31-Aug-2009 -""", -) - -entry( - index = 301, - label = "Cds-CsH_Cds-CdCd;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (17700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[152] Perrin et al. Data is estimated. Pressure 0.01-0.13 atm. -CH2=CHCH=CH2 + .CH3 --> CH2CH=CHCH2CH3 C.D.W. divied rate expression by 2, to get rate of addition per site. -""", -) - -entry( - index = 302, - label = "Cds-CsH_Cds-CdCd;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (3990, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[153] Knayzev et al. Pressure ~ 0.01 atm. Excitation : thermal, analysis : GC Iso-C4H8 + CH3 --> (CH3)2CCH2CH3 -""", -) - -entry( - index = 303, - label = "Cds-CsH_Cds-CdCd;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (1020, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[303] Seres et al. Data derived from fitting to a complex mechanism. Excitation : thermal, analysis : GC Iso-C4H8 + CH3 --> (CH3)2CCH2CH3 -""", -) - -entry( - index = 304, - label = "Cds-CsH_Cds-CdCd;CdsJ-H", - kinetics = ArrheniusEP( - A = (26800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[149] Tsang experiments and limited review. CH3CH=CH2 + H --> n-C3H7 -""", -) - -entry( - index = 305, - label = "Cds-CsH_Cds-CdCd;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (14200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[147] Knyazev et al. Pressure up to 10 atm. Excitation : thermal, analysis : mass spectrometry. -CH3CH=CH2 + CH3 --> iso-C4H9 -""", -) - -entry( - index = 306, - label = "Cds-CsH_Cds-CdCd;CbJ", - kinetics = ArrheniusEP( - A = (42300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-3.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[93] literature review. CH3CH=CH2 + CH3 --> iso-C4H9 -pg.237-239: Discussion on evaluated data - -Entry 46,16(b): Recommended rate coefficient is from reverse rate and equilibrium constant. - -Author notes that rxn is pressure dependent and lists fall-off ratios and -collision efficiencies; these are not stored in RMG. -MRH 31-Aug-2009 -""", -) - -entry( - index = 307, - label = "Cds-CsH_Cds-CbH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (3690, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[155] Slagle et al. Data deriver from detailed balance/reverse rate. Pressure ~ 0.01 atm. -Iso-C4H8 + .CH3 --> (CH3)3CCH2 -""", -) - -entry( - index = 308, - label = "Cds-CsH_Cds-CbH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (375, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] -""", -) - -entry( - index = 309, - label = "Cds-CsH_Cds-CbH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (301, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] -""", -) - -entry( - index = 310, - label = "Cds-CsH_Cds-CbH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (223, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] -""", -) - -entry( - index = 311, - label = "Cds-CsH_Cds-CbH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (3900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] -""", -) - -entry( - index = 312, - label = "Cds-CsH_Cds-CbH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (679, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] -""", -) - -entry( - index = 313, - label = "Cds-CsH_Cds-CbH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (87.8, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 314, - label = "Cds-CsH_Cds-CbH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1370, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[156] Scherzer et al. Data derived from fitting to a complex mechanism. Pressure 0.04 atm. Excitation: thermal, analysis: GC. -CH2=C=CH2 + .CH3 --> CH3CH2C=CH2 -""", -) - -entry( - index = 315, - label = "Cds-CsH_Cds-CbH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (467, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[157] Tsang et al. Absolute Value Measured directly. Pressure 2 - 7 atm. Excitation: thermal, analysis : GC. -CH2=C=CH2 + H --> .CH2CH=CH2 -""", -) - -entry( - index = 316, - label = "Cds-CsH_Cds-CbH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (1810, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[158] Tsang. Data is estimated. Pressure 1.50-5.00 atm. CH2=C=CH2 + CH3 --> CH2C(CH3)=CH2 -""", -) - -entry( - index = 317, - label = "Cds-CsH_Cds-CbH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (445, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran et al. In his reaction type 18. -""", -) - -entry( - index = 318, - label = "Cds-CsH_Cds-CbH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (71.1, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[8] Curran et al. In his reaction type 18. -""", -) - -entry( - index = 319, - label = "Cds-CsH_Cds-CbH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1670, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[144] Bozzelli et al. Based upon CH3 addition to CO (Anastasi and Maw) -""", -) - -entry( - index = 320, - label = "Cds-CsH_Cds-CbH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (377, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[159] Curran et al. His estimation in DME oxidation modeling for ketohydroperoxide decomposition. -H2CO + HCO2. (formic acid radical) --> + .OCH2OCHO (ester) (Rxn. 338, p. 234) - -Verified by Greg Magoon; it is not immediately clear whether this rate constant is for high pressure limit, but based on other references to high pressure limit in the paper, I suspect that it is a high pressure limit value; also, note that CO_O group is used for H2CO...MRH and I have interpreted CO_O as referring to any carbonyl group -""", -) - -entry( - index = 321, - label = "Cds-CsH_Cds-CbH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (96.1, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[160] Knoll et al. Data derived from fitting to a complex mechanism. Pressure 0.08 atm. Excitation : direct photolysis, analysis : mass spectrometry. -N-C3H7 + C2HO --> N-C4H9O -""", -) - -entry( - index = 322, - label = "Cds-CsH_Cds-CbH;CdsJ-H", - kinetics = ArrheniusEP( - A = (2530, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[161] Knoll et al. Absolute value measured directly. Pressure 0.28 - 1.17 atm. Excitation : thermal, analysis : mass spectrometry. -(CH3)2CO + .CH3 --> (CH3)3CO -""", -) - -entry( - index = 323, - label = "Cds-CsH_Cds-CbH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[134] Warnatz literature review. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + H --> C2H3 -""", -) - -entry( - index = 324, - label = "Cds-CsH_Cds-CbH;CbJ", - kinetics = ArrheniusEP( - A = (3990, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[162] E.W.Diau and M.C.Lin. RRK(M) extrapolation. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + CH3 --> CH3CH=CH -""", -) - -entry( - index = 325, - label = "Cds-CsH_Cds-CbCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (7840, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[163] Kerr et al. literature review. Pressure 0.03-0.20 atm. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + .C2H5 --> CH3CH2CH=CH -""", -) - -entry( - index = 326, - label = "Cds-CsH_Cds-CbCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (796, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[93] Tsang et al. literature review. Pressure 0.03-0.20 atm. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + .CH2CH=CH2 --> CHCH2CH=CH - -pg.263: Discussion on evaluated data - -Entry 47,20(a): Recommended rate coefficient is estimated from the addition of alkyl - -radicals to C2H2. Author notes that this could be used as an upper limit for -cyclopentadiene formation. -MRH 31-Aug-2009 -""", -) - -entry( - index = 327, - label = "Cds-CsH_Cds-CbCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (638, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[163] Kerr et al. literature review. Pressure 0.07-0.13 atm. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + Iso-C3H7 --> (CH3)2CHCH=CH -""", -) - -entry( - index = 328, - label = "Cds-CsH_Cds-CbCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (473, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[164] Dominguez et al. Data derived from fitting to a complex mechanism. Pressure 0.01-0.32 atm. Excitation : direct photolysis, analysis : GC. -C2H2 + Tert-C4H9 --> (CH3)3CCH=CH C.D.W divided rate expression by 2, to get rate of addition per site. -""", -) - -entry( - index = 329, - label = "Cds-CsH_Cds-CbCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (8270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[121] Weissman et al. Transition state theory. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + C2H3 --> CH2=CHCH=CH. -""", -) - -entry( - index = 330, - label = "Cds-CsH_Cds-CbCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[165] Duran et al. Ab initio. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + C2H3 --> CH2=CHCH=CH. (Rxn. -5?) - -Verified by Greg Magoon: note: NIST seems to have values (http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:5 , which agree with RMG's original values) that are slightly diferent than this paper's values (p. 637); I can't seem to figure out where the NIST values are coming from (maybe Table 3?); therefore, I have changed rateLibrary to use paper parameters of 10^8.8 (/2) and 4.9 kcal/mol (these values seem to actually be taken from other publications, however), which I am assuming to be high-pressure values; also note that values from other sources are available in the NIST Kinetics Database -""", -) - -entry( - index = 331, - label = "Cds-CsH_Cds-CbCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (186, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[165] Duran et al. Ab initio. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + CCH --> HC(tb)CCH=CH. (Rxn. 18?) - -NIST Record: http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:4 -Verified by Greg Magoon: it looks like value is taken from Rxn 18 of Table 3 (1E10), and is apparently non-pressure dependent (and non-temp dependent); based on the table, it looks like Ref. 42 in this paper may be the ultimate source of the value? -""", -) - -entry( - index = 332, - label = "Cds-CsH_Cds-CbCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[95] Baulch et al. literature review. C.D.W divided rate expression by 2, to get rate of addition per site. -C2H2 + .OH --> HOCH=CH - -pg.583-584: Discussion on evaluated data - -OH+C2H2(+m) --> C2H2OH(+m): "At temperatures below ~1100K and at atmospheric pressure, - -the addition channel becomes important and shows a strong pressure dependence. -The following parameters give a reasonable representation of the high temperature data -for k and are also compatible with Atkinson's analysis at low temperature ..." -RMG stores the recommended high-pressure limit rate coefficient, k_inf. - -MRH 31-Aug-2009 -""", -) - -entry( - index = 333, - label = "Cds-CsH_Cds-CbCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (991, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[166] Miller et al. Transition State Theory. C.D.W divided rate expression by 2, to get rate of addition per site. -Same reaction as #332, #333 ranked as more accurate in rate library than #332, but they are both from relatively old sources from the early '90s. - -C2H2 + .OH --> HOCH=CH -""", -) - -entry( - index = 334, - label = "Cds-CsH_Cds-CbCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3830, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -[144] Bozzelli et al. Based upon CH3 addition to C2H2 (NIST) -""", -) - -entry( - index = 335, - label = "Cds-CsH_Cds-CbCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (943, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 336, - label = "Cds-CsH_Cds-CbCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (151, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 337, - label = "Cds-CsH_Cds-CbCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3540, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 338, - label = "Cds-CsH_Cds-CbCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (799, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 339, - label = "Cds-CsH_Cds-CbCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (204, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 340, - label = "Cds-CsH_Cds-CbCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (5360, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 341, - label = "Cds-CsH_Cds-CbCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2840, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 342, - label = "Cds-CsH_Cds-CbCs;CbJ", - kinetics = ArrheniusEP( - A = (8470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 343, - label = "Cds-CsH_Cds-CtH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (14700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 344, - label = "Cds-CsH_Cds-CtH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1490, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 345, - label = "Cds-CsH_Cds-CtH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 346, - label = "Cds-CsH_Cds-CtH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (885, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 347, - label = "Cds-CsH_Cds-CtH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (15500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 348, - label = "Cds-CsH_Cds-CtH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 349, - label = "Cds-CsH_Cds-CtH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (349, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 350, - label = "Cds-CsH_Cds-CtH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (5440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 351, - label = "Cds-CsH_Cds-CtH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1860, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 352, - label = "Cds-CsH_Cds-CtH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (7180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 353, - label = "Cds-CsH_Cds-CtH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 354, - label = "Cds-CsH_Cds-CtH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (283, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 355, - label = "Cds-CsH_Cds-CtH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (6640, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 356, - label = "Cds-CsH_Cds-CtH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 357, - label = "Cds-CsH_Cds-CtH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (382, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 358, - label = "Cds-CsH_Cds-CtH;CdsJ-H", - kinetics = ArrheniusEP( - A = (10000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 359, - label = "Cds-CsH_Cds-CtH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (5320, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 360, - label = "Cds-CsH_Cds-CtH;CbJ", - kinetics = ArrheniusEP( - A = (15900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 361, - label = "Cds-CsH_Cds-CtCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (15000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 362, - label = "Cds-CsH_Cds-CtCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1530, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 363, - label = "Cds-CsH_Cds-CtCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 364, - label = "Cds-CsH_Cds-CtCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (906, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 365, - label = "Cds-CsH_Cds-CtCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (15900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 366, - label = "Cds-CsH_Cds-CtCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2760, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 367, - label = "Cds-CsH_Cds-CtCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (357, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 368, - label = "Cds-CsH_Cds-CtCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (5570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 369, - label = "Cds-CsH_Cds-CtCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 370, - label = "Cds-CsH_Cds-CtCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (7350, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 371, - label = "Cds-CsH_Cds-CtCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1810, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 372, - label = "Cds-CsH_Cds-CtCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (289, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 373, - label = "Cds-CsH_Cds-CtCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (6790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 374, - label = "Cds-CsH_Cds-CtCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1530, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 375, - label = "Cds-CsH_Cds-CtCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (391, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 376, - label = "Cds-CsH_Cds-CtCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (10300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 377, - label = "Cds-CsH_Cds-CtCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (5450, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 378, - label = "Cds-CsH_Cds-CtCs;CbJ", - kinetics = ArrheniusEP( - A = (16200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 379, - label = "Cds-CsH_Ca;CsJ-HHH", - kinetics = ArrheniusEP( - A = (10800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 380, - label = "Cds-CsH_Ca;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 381, - label = "Cds-CsH_Ca;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (883, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 382, - label = "Cds-CsH_Ca;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (654, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 383, - label = "Cds-CsH_Ca;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (11400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 384, - label = "Cds-CsH_Ca;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1990, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 385, - label = "Cds-CsH_Ca;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (258, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 386, - label = "Cds-CsH_Ca;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (4020, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 387, - label = "Cds-CsH_Ca;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1370, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 388, - label = "Cds-CsH_Ca;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (5300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 389, - label = "Cds-CsH_Ca;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 390, - label = "Cds-CsH_Ca;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (209, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 391, - label = "Cds-CsH_Ca;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (4900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 392, - label = "Cds-CsH_Ca;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 393, - label = "Cds-CsH_Ca;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (282, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 394, - label = "Cds-CsH_Ca;CdsJ-H", - kinetics = ArrheniusEP( - A = (7420, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 395, - label = "Cds-CsH_Ca;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3930, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 396, - label = "Cds-CsH_Ca;CbJ", - kinetics = ArrheniusEP( - A = (11700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 397, - label = "Cds-CsCs_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (6240, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 398, - label = "Cds-CsCs_Cds-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (634, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 399, - label = "Cds-CsCs_Cds-HH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (508, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 400, - label = "Cds-CsCs_Cds-HH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (376, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 401, - label = "Cds-CsCs_Cds-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (6580, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 402, - label = "Cds-CsCs_Cds-HH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1150, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 403, - label = "Cds-CsCs_Cds-HH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (148, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 404, - label = "Cds-CsCs_Cds-HH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2310, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 405, - label = "Cds-CsCs_Cds-HH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (789, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 406, - label = "Cds-CsCs_Cds-HH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3050, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 407, - label = "Cds-CsCs_Cds-HH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (751, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 408, - label = "Cds-CsCs_Cds-HH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (120, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 409, - label = "Cds-CsCs_Cds-HH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (2820, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 410, - label = "Cds-CsCs_Cds-HH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (636, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 411, - label = "Cds-CsCs_Cds-HH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (162, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 412, - label = "Cds-CsCs_Cds-HH;CdsJ-H", - kinetics = ArrheniusEP( - A = (4270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 413, - label = "Cds-CsCs_Cds-HH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2260, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 414, - label = "Cds-CsCs_Cds-HH;CbJ", - kinetics = ArrheniusEP( - A = (6740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 415, - label = "Cds-CsCs_Cds-CsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (6260, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. -""", -) - -entry( - index = 416, - label = "Cds-CsCs_Cds-CsH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (636, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Sandeep CBS-QB3 calculations -""", -) - -entry( - index = 417, - label = "Cds-CsCs_Cds-CsH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (510, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 418, - label = "Cds-CsCs_Cds-CsH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (378, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 419, - label = "Cds-CsCs_Cds-CsH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (6610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 420, - label = "Cds-CsCs_Cds-CsH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1150, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 421, - label = "Cds-CsCs_Cds-CsH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (149, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 422, - label = "Cds-CsCs_Cds-CsH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2320, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 423, - label = "Cds-CsCs_Cds-CsH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (793, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 424, - label = "Cds-CsCs_Cds-CsH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3070, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 425, - label = "Cds-CsCs_Cds-CsH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (754, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 426, - label = "Cds-CsCs_Cds-CsH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (121, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 427, - label = "Cds-CsCs_Cds-CsH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (2830, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 428, - label = "Cds-CsCs_Cds-CsH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (639, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 429, - label = "Cds-CsCs_Cds-CsH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (163, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 430, - label = "Cds-CsCs_Cds-CsH;CdsJ-H", - kinetics = ArrheniusEP( - A = (4290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 431, - label = "Cds-CsCs_Cds-CsH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 432, - label = "Cds-CsCs_Cds-CsH;CbJ", - kinetics = ArrheniusEP( - A = (6770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 433, - label = "Cds-CsCs_Cds-CsCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (7880, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 434, - label = "Cds-CsCs_Cds-CsCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (801, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 435, - label = "Cds-CsCs_Cds-CsCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (642, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 436, - label = "Cds-CsCs_Cds-CsCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (476, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 437, - label = "Cds-CsCs_Cds-CsCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (8320, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 438, - label = "Cds-CsCs_Cds-CsCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1450, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 439, - label = "Cds-CsCs_Cds-CsCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (187, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 440, - label = "Cds-CsCs_Cds-CsCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 441, - label = "Cds-CsCs_Cds-CsCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (997, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 442, - label = "Cds-CsCs_Cds-CsCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3860, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 443, - label = "Cds-CsCs_Cds-CsCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (949, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 444, - label = "Cds-CsCs_Cds-CsCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (152, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 445, - label = "Cds-CsCs_Cds-CsCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 446, - label = "Cds-CsCs_Cds-CsCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (804, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 447, - label = "Cds-CsCs_Cds-CsCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (205, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 448, - label = "Cds-CsCs_Cds-CsCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (5390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 449, - label = "Cds-CsCs_Cds-CsCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2860, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 450, - label = "Cds-CsCs_Cds-CsCs;CbJ", - kinetics = ArrheniusEP( - A = (8520, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 451, - label = "Cds-CsCs_Cds-CdH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (7030, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 452, - label = "Cds-CsCs_Cds-CdH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (714, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 453, - label = "Cds-CsCs_Cds-CdH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (573, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 454, - label = "Cds-CsCs_Cds-CdH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (425, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 455, - label = "Cds-CsCs_Cds-CdH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (7420, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 456, - label = "Cds-CsCs_Cds-CdH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 457, - label = "Cds-CsCs_Cds-CdH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (167, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 458, - label = "Cds-CsCs_Cds-CdH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 459, - label = "Cds-CsCs_Cds-CdH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (890, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 460, - label = "Cds-CsCs_Cds-CdH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 461, - label = "Cds-CsCs_Cds-CdH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (847, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 462, - label = "Cds-CsCs_Cds-CdH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (135, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 463, - label = "Cds-CsCs_Cds-CdH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 464, - label = "Cds-CsCs_Cds-CdH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (717, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 465, - label = "Cds-CsCs_Cds-CdH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (183, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 466, - label = "Cds-CsCs_Cds-CdH;CdsJ-H", - kinetics = ArrheniusEP( - A = (4810, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 467, - label = "Cds-CsCs_Cds-CdH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2550, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 468, - label = "Cds-CsCs_Cds-CdH;CbJ", - kinetics = ArrheniusEP( - A = (7600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 469, - label = "Cds-CsCs_Cds-CdCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (7980, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 470, - label = "Cds-CsCs_Cds-CdCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (811, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 471, - label = "Cds-CsCs_Cds-CdCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (650, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 472, - label = "Cds-CsCs_Cds-CdCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (482, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 473, - label = "Cds-CsCs_Cds-CdCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (8430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 474, - label = "Cds-CsCs_Cds-CdCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 475, - label = "Cds-CsCs_Cds-CdCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (190, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 476, - label = "Cds-CsCs_Cds-CdCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2960, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 477, - label = "Cds-CsCs_Cds-CdCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 478, - label = "Cds-CsCs_Cds-CdCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3910, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 479, - label = "Cds-CsCs_Cds-CdCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (961, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 480, - label = "Cds-CsCs_Cds-CdCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (154, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 481, - label = "Cds-CsCs_Cds-CdCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 482, - label = "Cds-CsCs_Cds-CdCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (814, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 483, - label = "Cds-CsCs_Cds-CdCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (208, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 484, - label = "Cds-CsCs_Cds-CdCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (5460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 485, - label = "Cds-CsCs_Cds-CdCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 486, - label = "Cds-CsCs_Cds-CdCs;CbJ", - kinetics = ArrheniusEP( - A = (8630, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 487, - label = "Cds-CsCs_Cds-CdCd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (24300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 488, - label = "Cds-CsCs_Cds-CdCd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 489, - label = "Cds-CsCs_Cds-CdCd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1980, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 490, - label = "Cds-CsCs_Cds-CdCd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 491, - label = "Cds-CsCs_Cds-CdCd;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (25700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 492, - label = "Cds-CsCs_Cds-CdCd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (4470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 493, - label = "Cds-CsCs_Cds-CdCd;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (578, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 494, - label = "Cds-CsCs_Cds-CdCd;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (9020, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 495, - label = "Cds-CsCs_Cds-CdCd;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (3080, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 496, - label = "Cds-CsCs_Cds-CdCd;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (11900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 497, - label = "Cds-CsCs_Cds-CdCd;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2930, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 498, - label = "Cds-CsCs_Cds-CdCd;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (468, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 499, - label = "Cds-CsCs_Cds-CdCd;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (11000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 500, - label = "Cds-CsCs_Cds-CdCd;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2480, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 501, - label = "Cds-CsCs_Cds-CdCd;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (633, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 502, - label = "Cds-CsCs_Cds-CdCd;CdsJ-H", - kinetics = ArrheniusEP( - A = (16600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 503, - label = "Cds-CsCs_Cds-CdCd;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (8830, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 504, - label = "Cds-CsCs_Cds-CdCd;CbJ", - kinetics = ArrheniusEP( - A = (26300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 505, - label = "Cds-CsCs_Cds-CbH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (2300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 506, - label = "Cds-CsCs_Cds-CbH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (233, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 507, - label = "Cds-CsCs_Cds-CbH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (187, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 508, - label = "Cds-CsCs_Cds-CbH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (139, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 509, - label = "Cds-CsCs_Cds-CbH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (2420, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 510, - label = "Cds-CsCs_Cds-CbH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (422, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 511, - label = "Cds-CsCs_Cds-CbH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (54.6, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 512, - label = "Cds-CsCs_Cds-CbH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (851, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 513, - label = "Cds-CsCs_Cds-CbH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (291, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 514, - label = "Cds-CsCs_Cds-CbH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (1120, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 515, - label = "Cds-CsCs_Cds-CbH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (276, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 516, - label = "Cds-CsCs_Cds-CbH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (44.2, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 517, - label = "Cds-CsCs_Cds-CbH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1040, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 518, - label = "Cds-CsCs_Cds-CbH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (234, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 519, - label = "Cds-CsCs_Cds-CbH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (59.7, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 520, - label = "Cds-CsCs_Cds-CbH;CdsJ-H", - kinetics = ArrheniusEP( - A = (1570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 521, - label = "Cds-CsCs_Cds-CbH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (833, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 522, - label = "Cds-CsCs_Cds-CbH;CbJ", - kinetics = ArrheniusEP( - A = (2480, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 523, - label = "Cds-CsCs_Cds-CbCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (4870, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 524, - label = "Cds-CsCs_Cds-CbCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (495, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 525, - label = "Cds-CsCs_Cds-CbCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (397, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 526, - label = "Cds-CsCs_Cds-CbCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (294, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 527, - label = "Cds-CsCs_Cds-CbCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (5140, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 528, - label = "Cds-CsCs_Cds-CbCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (895, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 529, - label = "Cds-CsCs_Cds-CbCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (116, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 530, - label = "Cds-CsCs_Cds-CbCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 531, - label = "Cds-CsCs_Cds-CbCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (616, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 532, - label = "Cds-CsCs_Cds-CbCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 533, - label = "Cds-CsCs_Cds-CbCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (586, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 534, - label = "Cds-CsCs_Cds-CbCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (93.8, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 535, - label = "Cds-CsCs_Cds-CbCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (2200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 536, - label = "Cds-CsCs_Cds-CbCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (497, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 537, - label = "Cds-CsCs_Cds-CbCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (127, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 538, - label = "Cds-CsCs_Cds-CbCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (3330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 539, - label = "Cds-CsCs_Cds-CbCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 540, - label = "Cds-CsCs_Cds-CbCs;CbJ", - kinetics = ArrheniusEP( - A = (5260, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 541, - label = "Cds-CsCs_Cds-CtH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (9120, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 542, - label = "Cds-CsCs_Cds-CtH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (926, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 543, - label = "Cds-CsCs_Cds-CtH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (743, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 544, - label = "Cds-CsCs_Cds-CtH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (550, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 545, - label = "Cds-CsCs_Cds-CtH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (9620, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 546, - label = "Cds-CsCs_Cds-CtH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 547, - label = "Cds-CsCs_Cds-CtH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (217, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 548, - label = "Cds-CsCs_Cds-CtH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (3380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 549, - label = "Cds-CsCs_Cds-CtH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1150, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 550, - label = "Cds-CsCs_Cds-CtH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (4460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 551, - label = "Cds-CsCs_Cds-CtH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 552, - label = "Cds-CsCs_Cds-CtH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (176, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 553, - label = "Cds-CsCs_Cds-CtH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (4120, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 554, - label = "Cds-CsCs_Cds-CtH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (930, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 555, - label = "Cds-CsCs_Cds-CtH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (237, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 556, - label = "Cds-CsCs_Cds-CtH;CdsJ-H", - kinetics = ArrheniusEP( - A = (6240, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 557, - label = "Cds-CsCs_Cds-CtH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3310, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 558, - label = "Cds-CsCs_Cds-CtH;CbJ", - kinetics = ArrheniusEP( - A = (9860, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 559, - label = "Cds-CsCs_Cds-CtCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (9330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 560, - label = "Cds-CsCs_Cds-CtCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (948, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 561, - label = "Cds-CsCs_Cds-CtCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (761, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 562, - label = "Cds-CsCs_Cds-CtCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (563, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 563, - label = "Cds-CsCs_Cds-CtCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (9850, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 564, - label = "Cds-CsCs_Cds-CtCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1720, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 565, - label = "Cds-CsCs_Cds-CtCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (222, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 566, - label = "Cds-CsCs_Cds-CtCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (3460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 567, - label = "Cds-CsCs_Cds-CtCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 568, - label = "Cds-CsCs_Cds-CtCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (4570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 569, - label = "Cds-CsCs_Cds-CtCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1120, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 570, - label = "Cds-CsCs_Cds-CtCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 571, - label = "Cds-CsCs_Cds-CtCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (4220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 572, - label = "Cds-CsCs_Cds-CtCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (952, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 573, - label = "Cds-CsCs_Cds-CtCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (243, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 574, - label = "Cds-CsCs_Cds-CtCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (6390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 575, - label = "Cds-CsCs_Cds-CtCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 576, - label = "Cds-CsCs_Cds-CtCs;CbJ", - kinetics = ArrheniusEP( - A = (10100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 577, - label = "Cds-CsCs_Ca;CsJ-HHH", - kinetics = ArrheniusEP( - A = (6740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 578, - label = "Cds-CsCs_Ca;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (684, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 579, - label = "Cds-CsCs_Ca;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (549, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 580, - label = "Cds-CsCs_Ca;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (407, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 581, - label = "Cds-CsCs_Ca;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (7110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 582, - label = "Cds-CsCs_Ca;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1240, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 583, - label = "Cds-CsCs_Ca;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (160, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 584, - label = "Cds-CsCs_Ca;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 585, - label = "Cds-CsCs_Ca;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (852, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 586, - label = "Cds-CsCs_Ca;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 587, - label = "Cds-CsCs_Ca;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (811, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 588, - label = "Cds-CsCs_Ca;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (130, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 589, - label = "Cds-CsCs_Ca;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3050, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 590, - label = "Cds-CsCs_Ca;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (687, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 591, - label = "Cds-CsCs_Ca;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (175, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 592, - label = "Cds-CsCs_Ca;CdsJ-H", - kinetics = ArrheniusEP( - A = (4610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 593, - label = "Cds-CsCs_Ca;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 594, - label = "Cds-CsCs_Ca;CbJ", - kinetics = ArrheniusEP( - A = (7280, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 595, - label = "Cds-CdH_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (13200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 596, - label = "Cds-CdH_Cds-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 597, - label = "Cds-CdH_Cds-HH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1080, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 598, - label = "Cds-CdH_Cds-HH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (798, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 599, - label = "Cds-CdH_Cds-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (14000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 600, - label = "Cds-CdH_Cds-HH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 601, - label = "Cds-CdH_Cds-HH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (314, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 602, - label = "Cds-CdH_Cds-HH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (4900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 603, - label = "Cds-CdH_Cds-HH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1670, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 604, - label = "Cds-CdH_Cds-HH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (6470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 605, - label = "Cds-CdH_Cds-HH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1590, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 606, - label = "Cds-CdH_Cds-HH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (255, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 607, - label = "Cds-CdH_Cds-HH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (5980, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 608, - label = "Cds-CdH_Cds-HH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1350, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 609, - label = "Cds-CdH_Cds-HH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (344, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 610, - label = "Cds-CdH_Cds-HH;CdsJ-H", - kinetics = ArrheniusEP( - A = (9050, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 611, - label = "Cds-CdH_Cds-HH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (4800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 612, - label = "Cds-CdH_Cds-HH;CbJ", - kinetics = ArrheniusEP( - A = (14300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 613, - label = "Cds-CdH_Cds-CsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (13300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 614, - label = "Cds-CdH_Cds-CsH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1350, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 615, - label = "Cds-CdH_Cds-CsH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1080, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 616, - label = "Cds-CdH_Cds-CsH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (801, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 617, - label = "Cds-CdH_Cds-CsH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (14000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 618, - label = "Cds-CdH_Cds-CsH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 619, - label = "Cds-CdH_Cds-CsH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (316, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 620, - label = "Cds-CdH_Cds-CsH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (4920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 621, - label = "Cds-CdH_Cds-CsH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 622, - label = "Cds-CdH_Cds-CsH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (6500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 623, - label = "Cds-CdH_Cds-CsH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 624, - label = "Cds-CdH_Cds-CsH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (256, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 625, - label = "Cds-CdH_Cds-CsH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (6010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 626, - label = "Cds-CdH_Cds-CsH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1350, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 627, - label = "Cds-CdH_Cds-CsH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (346, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 628, - label = "Cds-CdH_Cds-CsH;CdsJ-H", - kinetics = ArrheniusEP( - A = (9090, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 629, - label = "Cds-CdH_Cds-CsH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (4820, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 630, - label = "Cds-CdH_Cds-CsH;CbJ", - kinetics = ArrheniusEP( - A = (14400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 631, - label = "Cds-CdH_Cds-CsCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (16700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 632, - label = "Cds-CdH_Cds-CsCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 633, - label = "Cds-CdH_Cds-CsCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1360, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 634, - label = "Cds-CdH_Cds-CsCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 635, - label = "Cds-CdH_Cds-CsCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (17600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 636, - label = "Cds-CdH_Cds-CsCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3070, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 637, - label = "Cds-CdH_Cds-CsCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (397, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 638, - label = "Cds-CdH_Cds-CsCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (6190, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 639, - label = "Cds-CdH_Cds-CsCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 640, - label = "Cds-CdH_Cds-CsCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (8180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 641, - label = "Cds-CdH_Cds-CsCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 642, - label = "Cds-CdH_Cds-CsCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (322, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 643, - label = "Cds-CdH_Cds-CsCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (7560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 644, - label = "Cds-CdH_Cds-CsCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 645, - label = "Cds-CdH_Cds-CsCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (435, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 646, - label = "Cds-CdH_Cds-CsCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (11400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 647, - label = "Cds-CdH_Cds-CsCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (6060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 648, - label = "Cds-CdH_Cds-CsCs;CbJ", - kinetics = ArrheniusEP( - A = (18100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 649, - label = "Cds-CdH_Cds-CdH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (14900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 650, - label = "Cds-CdH_Cds-CdH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1510, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 651, - label = "Cds-CdH_Cds-CdH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1210, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 652, - label = "Cds-CdH_Cds-CdH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 653, - label = "Cds-CdH_Cds-CdH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (15700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 654, - label = "Cds-CdH_Cds-CdH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 655, - label = "Cds-CdH_Cds-CdH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (354, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 656, - label = "Cds-CdH_Cds-CdH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (5530, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 657, - label = "Cds-CdH_Cds-CdH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1890, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 658, - label = "Cds-CdH_Cds-CdH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (7300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 659, - label = "Cds-CdH_Cds-CdH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 660, - label = "Cds-CdH_Cds-CdH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (287, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 661, - label = "Cds-CdH_Cds-CdH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (6750, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 662, - label = "Cds-CdH_Cds-CdH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1520, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 663, - label = "Cds-CdH_Cds-CdH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (388, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 664, - label = "Cds-CdH_Cds-CdH;CdsJ-H", - kinetics = ArrheniusEP( - A = (10200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 665, - label = "Cds-CdH_Cds-CdH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (5410, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 666, - label = "Cds-CdH_Cds-CdH;CbJ", - kinetics = ArrheniusEP( - A = (16100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 667, - label = "Cds-CdH_Cds-CdCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (16900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 668, - label = "Cds-CdH_Cds-CdCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1720, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 669, - label = "Cds-CdH_Cds-CdCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 670, - label = "Cds-CdH_Cds-CdCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1020, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 671, - label = "Cds-CdH_Cds-CdCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (17900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 672, - label = "Cds-CdH_Cds-CdCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 673, - label = "Cds-CdH_Cds-CdCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (402, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 674, - label = "Cds-CdH_Cds-CdCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (6270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 675, - label = "Cds-CdH_Cds-CdCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2140, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 676, - label = "Cds-CdH_Cds-CdCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (8280, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 677, - label = "Cds-CdH_Cds-CdCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2040, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 678, - label = "Cds-CdH_Cds-CdCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (326, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 679, - label = "Cds-CdH_Cds-CdCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (7660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 680, - label = "Cds-CdH_Cds-CdCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1730, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 681, - label = "Cds-CdH_Cds-CdCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 682, - label = "Cds-CdH_Cds-CdCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (11600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 683, - label = "Cds-CdH_Cds-CdCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (6140, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 684, - label = "Cds-CdH_Cds-CdCs;CbJ", - kinetics = ArrheniusEP( - A = (18300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 685, - label = "Cds-CdH_Cds-CdCd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (51600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 686, - label = "Cds-CdH_Cds-CdCd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (5240, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 687, - label = "Cds-CdH_Cds-CdCd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (4200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 688, - label = "Cds-CdH_Cds-CdCd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (3110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 689, - label = "Cds-CdH_Cds-CdCd;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (54400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 690, - label = "Cds-CdH_Cds-CdCd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (9480, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 691, - label = "Cds-CdH_Cds-CdCd;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (1230, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 692, - label = "Cds-CdH_Cds-CdCd;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (19100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 693, - label = "Cds-CdH_Cds-CdCd;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (6530, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 694, - label = "Cds-CdH_Cds-CdCd;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (25200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 695, - label = "Cds-CdH_Cds-CdCd;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (6210, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 696, - label = "Cds-CdH_Cds-CdCd;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (993, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 697, - label = "Cds-CdH_Cds-CdCd;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (23300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 698, - label = "Cds-CdH_Cds-CdCd;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (5260, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 699, - label = "Cds-CdH_Cds-CdCd;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (1340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 700, - label = "Cds-CdH_Cds-CdCd;CdsJ-H", - kinetics = ArrheniusEP( - A = (35300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 701, - label = "Cds-CdH_Cds-CdCd;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (18700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 702, - label = "Cds-CdH_Cds-CdCd;CbJ", - kinetics = ArrheniusEP( - A = (55700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-3.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 703, - label = "Cds-CdH_Cds-CbH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (4870, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 704, - label = "Cds-CdH_Cds-CbH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (494, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 705, - label = "Cds-CdH_Cds-CbH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (397, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 706, - label = "Cds-CdH_Cds-CbH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (294, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 707, - label = "Cds-CdH_Cds-CbH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (5140, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 708, - label = "Cds-CdH_Cds-CbH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (895, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 709, - label = "Cds-CdH_Cds-CbH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (116, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 710, - label = "Cds-CdH_Cds-CbH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 711, - label = "Cds-CdH_Cds-CbH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (616, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 712, - label = "Cds-CdH_Cds-CbH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 713, - label = "Cds-CdH_Cds-CbH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (586, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 714, - label = "Cds-CdH_Cds-CbH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (93.7, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 715, - label = "Cds-CdH_Cds-CbH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (2200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 716, - label = "Cds-CdH_Cds-CbH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (496, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 717, - label = "Cds-CdH_Cds-CbH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (127, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 718, - label = "Cds-CdH_Cds-CbH;CdsJ-H", - kinetics = ArrheniusEP( - A = (3330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 719, - label = "Cds-CdH_Cds-CbH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 720, - label = "Cds-CdH_Cds-CbH;CbJ", - kinetics = ArrheniusEP( - A = (5260, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 721, - label = "Cds-CdH_Cds-CbCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (10300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 722, - label = "Cds-CdH_Cds-CbCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1050, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 723, - label = "Cds-CdH_Cds-CbCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (841, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 724, - label = "Cds-CdH_Cds-CbCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (623, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 725, - label = "Cds-CdH_Cds-CbCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (10900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 726, - label = "Cds-CdH_Cds-CbCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 727, - label = "Cds-CdH_Cds-CbCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (245, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 728, - label = "Cds-CdH_Cds-CbCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (3830, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 729, - label = "Cds-CdH_Cds-CbCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1310, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 730, - label = "Cds-CdH_Cds-CbCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (5050, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 731, - label = "Cds-CdH_Cds-CbCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1240, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 732, - label = "Cds-CdH_Cds-CbCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (199, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 733, - label = "Cds-CdH_Cds-CbCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (4670, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 734, - label = "Cds-CdH_Cds-CbCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1050, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 735, - label = "Cds-CdH_Cds-CbCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (269, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 736, - label = "Cds-CdH_Cds-CbCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (7060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 737, - label = "Cds-CdH_Cds-CbCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 738, - label = "Cds-CdH_Cds-CbCs;CbJ", - kinetics = ArrheniusEP( - A = (11200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 739, - label = "Cds-CdH_Cds-CtH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (19300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 740, - label = "Cds-CdH_Cds-CtH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1960, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 741, - label = "Cds-CdH_Cds-CtH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 742, - label = "Cds-CdH_Cds-CtH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 743, - label = "Cds-CdH_Cds-CtH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (20400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 744, - label = "Cds-CdH_Cds-CtH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3550, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 745, - label = "Cds-CdH_Cds-CtH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 746, - label = "Cds-CdH_Cds-CtH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (7160, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 747, - label = "Cds-CdH_Cds-CtH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2450, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 748, - label = "Cds-CdH_Cds-CtH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (9460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 749, - label = "Cds-CdH_Cds-CtH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 750, - label = "Cds-CdH_Cds-CtH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (372, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 751, - label = "Cds-CdH_Cds-CtH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (8740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 752, - label = "Cds-CdH_Cds-CtH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1970, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 753, - label = "Cds-CdH_Cds-CtH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (503, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 754, - label = "Cds-CdH_Cds-CtH;CdsJ-H", - kinetics = ArrheniusEP( - A = (13200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 755, - label = "Cds-CdH_Cds-CtH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (7010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 756, - label = "Cds-CdH_Cds-CtH;CbJ", - kinetics = ArrheniusEP( - A = (20900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 757, - label = "Cds-CdH_Cds-CtCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (19800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 758, - label = "Cds-CdH_Cds-CtCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 759, - label = "Cds-CdH_Cds-CtCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 760, - label = "Cds-CdH_Cds-CtCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1190, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 761, - label = "Cds-CdH_Cds-CtCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (20900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 762, - label = "Cds-CdH_Cds-CtCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3640, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 763, - label = "Cds-CdH_Cds-CtCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 764, - label = "Cds-CdH_Cds-CtCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (7330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 765, - label = "Cds-CdH_Cds-CtCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 766, - label = "Cds-CdH_Cds-CtCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (9680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 767, - label = "Cds-CdH_Cds-CtCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 768, - label = "Cds-CdH_Cds-CtCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (381, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 769, - label = "Cds-CdH_Cds-CtCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (8950, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 770, - label = "Cds-CdH_Cds-CtCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2020, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 771, - label = "Cds-CdH_Cds-CtCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (515, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 772, - label = "Cds-CdH_Cds-CtCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (13500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 773, - label = "Cds-CdH_Cds-CtCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (7180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 774, - label = "Cds-CdH_Cds-CtCs;CbJ", - kinetics = ArrheniusEP( - A = (21400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 775, - label = "Cds-CdH_Ca;CsJ-HHH", - kinetics = ArrheniusEP( - A = (14300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 776, - label = "Cds-CdH_Ca;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1450, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 777, - label = "Cds-CdH_Ca;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1160, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 778, - label = "Cds-CdH_Ca;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (862, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 779, - label = "Cds-CdH_Ca;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (15100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 780, - label = "Cds-CdH_Ca;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2630, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 781, - label = "Cds-CdH_Ca;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (339, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 782, - label = "Cds-CdH_Ca;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (5290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 783, - label = "Cds-CdH_Ca;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1810, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 784, - label = "Cds-CdH_Ca;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (6990, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 785, - label = "Cds-CdH_Ca;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1720, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 786, - label = "Cds-CdH_Ca;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (275, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 787, - label = "Cds-CdH_Ca;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (6460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 788, - label = "Cds-CdH_Ca;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 789, - label = "Cds-CdH_Ca;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (372, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 790, - label = "Cds-CdH_Ca;CdsJ-H", - kinetics = ArrheniusEP( - A = (9770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 791, - label = "Cds-CdH_Ca;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (5180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 792, - label = "Cds-CdH_Ca;CbJ", - kinetics = ArrheniusEP( - A = (15400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 793, - label = "Cds-CdCs_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (6640, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 794, - label = "Cds-CdCs_Cds-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (674, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 795, - label = "Cds-CdCs_Cds-HH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (541, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 796, - label = "Cds-CdCs_Cds-HH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 797, - label = "Cds-CdCs_Cds-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (7000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 798, - label = "Cds-CdCs_Cds-HH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 799, - label = "Cds-CdCs_Cds-HH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (158, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 800, - label = "Cds-CdCs_Cds-HH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 801, - label = "Cds-CdCs_Cds-HH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (840, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 802, - label = "Cds-CdCs_Cds-HH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3250, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 803, - label = "Cds-CdCs_Cds-HH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (799, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 804, - label = "Cds-CdCs_Cds-HH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (128, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 805, - label = "Cds-CdCs_Cds-HH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 806, - label = "Cds-CdCs_Cds-HH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (677, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 807, - label = "Cds-CdCs_Cds-HH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (173, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 808, - label = "Cds-CdCs_Cds-HH;CdsJ-H", - kinetics = ArrheniusEP( - A = (4540, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 809, - label = "Cds-CdCs_Cds-HH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2410, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 810, - label = "Cds-CdCs_Cds-HH;CbJ", - kinetics = ArrheniusEP( - A = (7170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 811, - label = "Cds-CdCs_Cds-CsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (6660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 812, - label = "Cds-CdCs_Cds-CsH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (677, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 813, - label = "Cds-CdCs_Cds-CsH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (543, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 814, - label = "Cds-CdCs_Cds-CsH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (402, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 815, - label = "Cds-CdCs_Cds-CsH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (7030, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 816, - label = "Cds-CdCs_Cds-CsH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 817, - label = "Cds-CdCs_Cds-CsH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (158, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 818, - label = "Cds-CdCs_Cds-CsH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 819, - label = "Cds-CdCs_Cds-CsH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (843, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 820, - label = "Cds-CdCs_Cds-CsH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3260, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 821, - label = "Cds-CdCs_Cds-CsH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (802, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 822, - label = "Cds-CdCs_Cds-CsH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (128, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 823, - label = "Cds-CdCs_Cds-CsH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 824, - label = "Cds-CdCs_Cds-CsH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 825, - label = "Cds-CdCs_Cds-CsH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (173, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 826, - label = "Cds-CdCs_Cds-CsH;CdsJ-H", - kinetics = ArrheniusEP( - A = (4560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 827, - label = "Cds-CdCs_Cds-CsH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2420, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 828, - label = "Cds-CdCs_Cds-CsH;CbJ", - kinetics = ArrheniusEP( - A = (7200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 829, - label = "Cds-CdCs_Cds-CsCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (8380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 830, - label = "Cds-CdCs_Cds-CsCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (851, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 831, - label = "Cds-CdCs_Cds-CsCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (683, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 832, - label = "Cds-CdCs_Cds-CsCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (506, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 833, - label = "Cds-CdCs_Cds-CsCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (8850, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 834, - label = "Cds-CdCs_Cds-CsCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1540, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 835, - label = "Cds-CdCs_Cds-CsCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (199, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 836, - label = "Cds-CdCs_Cds-CsCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (3110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 837, - label = "Cds-CdCs_Cds-CsCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 838, - label = "Cds-CdCs_Cds-CsCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (4100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 839, - label = "Cds-CdCs_Cds-CsCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 840, - label = "Cds-CdCs_Cds-CsCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (161, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 841, - label = "Cds-CdCs_Cds-CsCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 842, - label = "Cds-CdCs_Cds-CsCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (855, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 843, - label = "Cds-CdCs_Cds-CsCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (218, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 844, - label = "Cds-CdCs_Cds-CsCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (5730, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 845, - label = "Cds-CdCs_Cds-CsCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3040, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 846, - label = "Cds-CdCs_Cds-CsCs;CbJ", - kinetics = ArrheniusEP( - A = (9060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 847, - label = "Cds-CdCs_Cds-CdH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (7480, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 848, - label = "Cds-CdCs_Cds-CdH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (760, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 849, - label = "Cds-CdCs_Cds-CdH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 850, - label = "Cds-CdCs_Cds-CdH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (451, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 851, - label = "Cds-CdCs_Cds-CdH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (7900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 852, - label = "Cds-CdCs_Cds-CdH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 853, - label = "Cds-CdCs_Cds-CdH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (178, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 854, - label = "Cds-CdCs_Cds-CdH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 855, - label = "Cds-CdCs_Cds-CdH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (947, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 856, - label = "Cds-CdCs_Cds-CdH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 857, - label = "Cds-CdCs_Cds-CdH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 858, - label = "Cds-CdCs_Cds-CdH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (144, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 859, - label = "Cds-CdCs_Cds-CdH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 860, - label = "Cds-CdCs_Cds-CdH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (763, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 861, - label = "Cds-CdCs_Cds-CdH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (195, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 862, - label = "Cds-CdCs_Cds-CdH;CdsJ-H", - kinetics = ArrheniusEP( - A = (5120, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 863, - label = "Cds-CdCs_Cds-CdH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2710, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 864, - label = "Cds-CdCs_Cds-CdH;CbJ", - kinetics = ArrheniusEP( - A = (8090, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 865, - label = "Cds-CdCs_Cds-CdCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (8490, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 866, - label = "Cds-CdCs_Cds-CdCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (862, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 867, - label = "Cds-CdCs_Cds-CdCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (692, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 868, - label = "Cds-CdCs_Cds-CdCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (512, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 869, - label = "Cds-CdCs_Cds-CdCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (8960, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 870, - label = "Cds-CdCs_Cds-CdCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 871, - label = "Cds-CdCs_Cds-CdCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (202, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 872, - label = "Cds-CdCs_Cds-CdCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (3150, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 873, - label = "Cds-CdCs_Cds-CdCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1070, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 874, - label = "Cds-CdCs_Cds-CdCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (4160, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 875, - label = "Cds-CdCs_Cds-CdCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1020, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 876, - label = "Cds-CdCs_Cds-CdCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (164, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 877, - label = "Cds-CdCs_Cds-CdCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3840, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 878, - label = "Cds-CdCs_Cds-CdCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (866, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 879, - label = "Cds-CdCs_Cds-CdCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (221, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 880, - label = "Cds-CdCs_Cds-CdCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (5810, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 881, - label = "Cds-CdCs_Cds-CdCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3080, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 882, - label = "Cds-CdCs_Cds-CdCs;CbJ", - kinetics = ArrheniusEP( - A = (9180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 883, - label = "Cds-CdCs_Cds-CdCd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (25900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 884, - label = "Cds-CdCs_Cds-CdCd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2630, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 885, - label = "Cds-CdCs_Cds-CdCd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (2110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 886, - label = "Cds-CdCs_Cds-CdCd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 887, - label = "Cds-CdCs_Cds-CdCd;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (27300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 888, - label = "Cds-CdCs_Cds-CdCd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (4760, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 889, - label = "Cds-CdCs_Cds-CdCd;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (615, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 890, - label = "Cds-CdCs_Cds-CdCd;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (9590, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 891, - label = "Cds-CdCs_Cds-CdCd;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (3270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 892, - label = "Cds-CdCs_Cds-CdCd;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (12700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 893, - label = "Cds-CdCs_Cds-CdCd;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (3110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 894, - label = "Cds-CdCs_Cds-CdCd;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (498, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 895, - label = "Cds-CdCs_Cds-CdCd;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (11700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 896, - label = "Cds-CdCs_Cds-CdCd;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2640, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 897, - label = "Cds-CdCs_Cds-CdCd;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (673, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 898, - label = "Cds-CdCs_Cds-CdCd;CdsJ-H", - kinetics = ArrheniusEP( - A = (17700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 899, - label = "Cds-CdCs_Cds-CdCd;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (9390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 900, - label = "Cds-CdCs_Cds-CdCd;CbJ", - kinetics = ArrheniusEP( - A = (28000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 901, - label = "Cds-CdCs_Cds-CbH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (2440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 902, - label = "Cds-CdCs_Cds-CbH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (248, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 903, - label = "Cds-CdCs_Cds-CbH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (199, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 904, - label = "Cds-CdCs_Cds-CbH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (147, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 905, - label = "Cds-CdCs_Cds-CbH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (2580, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 906, - label = "Cds-CdCs_Cds-CbH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (449, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 907, - label = "Cds-CdCs_Cds-CbH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (58.1, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 908, - label = "Cds-CdCs_Cds-CbH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (905, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 909, - label = "Cds-CdCs_Cds-CbH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (309, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 910, - label = "Cds-CdCs_Cds-CbH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (1200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 911, - label = "Cds-CdCs_Cds-CbH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (294, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 912, - label = "Cds-CdCs_Cds-CbH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (47, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 913, - label = "Cds-CdCs_Cds-CbH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 914, - label = "Cds-CdCs_Cds-CbH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (249, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 915, - label = "Cds-CdCs_Cds-CbH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (63.5, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 916, - label = "Cds-CdCs_Cds-CbH;CdsJ-H", - kinetics = ArrheniusEP( - A = (1670, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 917, - label = "Cds-CdCs_Cds-CbH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (886, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 918, - label = "Cds-CdCs_Cds-CbH;CbJ", - kinetics = ArrheniusEP( - A = (2640, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 919, - label = "Cds-CdCs_Cds-CbCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (5180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 920, - label = "Cds-CdCs_Cds-CbCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (526, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 921, - label = "Cds-CdCs_Cds-CbCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (422, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 922, - label = "Cds-CdCs_Cds-CbCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (313, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 923, - label = "Cds-CdCs_Cds-CbCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (5470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 924, - label = "Cds-CdCs_Cds-CbCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (952, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 925, - label = "Cds-CdCs_Cds-CbCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (123, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 926, - label = "Cds-CdCs_Cds-CbCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 927, - label = "Cds-CdCs_Cds-CbCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (655, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 928, - label = "Cds-CdCs_Cds-CbCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2530, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 929, - label = "Cds-CdCs_Cds-CbCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (623, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 930, - label = "Cds-CdCs_Cds-CbCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (99.7, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 931, - label = "Cds-CdCs_Cds-CbCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (2340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 932, - label = "Cds-CdCs_Cds-CbCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (528, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 933, - label = "Cds-CdCs_Cds-CbCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (135, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 934, - label = "Cds-CdCs_Cds-CbCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (3540, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 935, - label = "Cds-CdCs_Cds-CbCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1880, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 936, - label = "Cds-CdCs_Cds-CbCs;CbJ", - kinetics = ArrheniusEP( - A = (5600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 937, - label = "Cds-CdCs_Cds-CtH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (9700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 938, - label = "Cds-CdCs_Cds-CtH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (985, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 939, - label = "Cds-CdCs_Cds-CtH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 940, - label = "Cds-CdCs_Cds-CtH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (585, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 941, - label = "Cds-CdCs_Cds-CtH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (10200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 942, - label = "Cds-CdCs_Cds-CtH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1780, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 943, - label = "Cds-CdCs_Cds-CtH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (231, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 944, - label = "Cds-CdCs_Cds-CtH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (3590, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 945, - label = "Cds-CdCs_Cds-CtH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1230, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 946, - label = "Cds-CdCs_Cds-CtH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (4750, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 947, - label = "Cds-CdCs_Cds-CtH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 948, - label = "Cds-CdCs_Cds-CtH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (187, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 949, - label = "Cds-CdCs_Cds-CtH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (4390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 950, - label = "Cds-CdCs_Cds-CtH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (989, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 951, - label = "Cds-CdCs_Cds-CtH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (252, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 952, - label = "Cds-CdCs_Cds-CtH;CdsJ-H", - kinetics = ArrheniusEP( - A = (6640, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 953, - label = "Cds-CdCs_Cds-CtH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3520, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 954, - label = "Cds-CdCs_Cds-CtH;CbJ", - kinetics = ArrheniusEP( - A = (10500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 955, - label = "Cds-CdCs_Cds-CtCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (9930, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 956, - label = "Cds-CdCs_Cds-CtCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 957, - label = "Cds-CdCs_Cds-CtCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (809, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 958, - label = "Cds-CdCs_Cds-CtCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (599, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 959, - label = "Cds-CdCs_Cds-CtCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (10500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 960, - label = "Cds-CdCs_Cds-CtCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1820, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 961, - label = "Cds-CdCs_Cds-CtCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (236, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 962, - label = "Cds-CdCs_Cds-CtCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (3680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 963, - label = "Cds-CdCs_Cds-CtCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1260, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 964, - label = "Cds-CdCs_Cds-CtCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (4860, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 965, - label = "Cds-CdCs_Cds-CtCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1190, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 966, - label = "Cds-CdCs_Cds-CtCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (191, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 967, - label = "Cds-CdCs_Cds-CtCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (4490, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 968, - label = "Cds-CdCs_Cds-CtCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 969, - label = "Cds-CdCs_Cds-CtCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (258, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 970, - label = "Cds-CdCs_Cds-CtCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (6790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 971, - label = "Cds-CdCs_Cds-CtCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 972, - label = "Cds-CdCs_Cds-CtCs;CbJ", - kinetics = ArrheniusEP( - A = (10700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 973, - label = "Cds-CdCs_Ca;CsJ-HHH", - kinetics = ArrheniusEP( - A = (7160, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 974, - label = "Cds-CdCs_Ca;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (728, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 975, - label = "Cds-CdCs_Ca;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (584, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 976, - label = "Cds-CdCs_Ca;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (432, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 977, - label = "Cds-CdCs_Ca;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (7560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 978, - label = "Cds-CdCs_Ca;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1320, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 979, - label = "Cds-CdCs_Ca;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 980, - label = "Cds-CdCs_Ca;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 981, - label = "Cds-CdCs_Ca;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (907, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 982, - label = "Cds-CdCs_Ca;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3510, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 983, - label = "Cds-CdCs_Ca;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (862, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 984, - label = "Cds-CdCs_Ca;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (138, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 985, - label = "Cds-CdCs_Ca;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3240, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 986, - label = "Cds-CdCs_Ca;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (731, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 987, - label = "Cds-CdCs_Ca;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (186, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 988, - label = "Cds-CdCs_Ca;CdsJ-H", - kinetics = ArrheniusEP( - A = (4900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 989, - label = "Cds-CdCs_Ca;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 990, - label = "Cds-CdCs_Ca;CbJ", - kinetics = ArrheniusEP( - A = (7740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 991, - label = "Cds-CdCd_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (14000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 992, - label = "Cds-CdCd_Cds-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 993, - label = "Cds-CdCd_Cds-HH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1140, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 994, - label = "Cds-CdCd_Cds-HH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (847, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 995, - label = "Cds-CdCd_Cds-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (14800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 996, - label = "Cds-CdCd_Cds-HH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2580, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 997, - label = "Cds-CdCd_Cds-HH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (334, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 998, - label = "Cds-CdCd_Cds-HH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (5200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 999, - label = "Cds-CdCd_Cds-HH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1780, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1000, - label = "Cds-CdCd_Cds-HH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (6870, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1001, - label = "Cds-CdCd_Cds-HH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1690, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1002, - label = "Cds-CdCd_Cds-HH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1003, - label = "Cds-CdCd_Cds-HH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (6350, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1004, - label = "Cds-CdCd_Cds-HH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1005, - label = "Cds-CdCd_Cds-HH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (365, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1006, - label = "Cds-CdCd_Cds-HH;CdsJ-H", - kinetics = ArrheniusEP( - A = (9610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1007, - label = "Cds-CdCd_Cds-HH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (5090, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1008, - label = "Cds-CdCd_Cds-HH;CbJ", - kinetics = ArrheniusEP( - A = (15200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1009, - label = "Cds-CdCd_Cds-CsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (14100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1010, - label = "Cds-CdCd_Cds-CsH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1011, - label = "Cds-CdCd_Cds-CsH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1150, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1012, - label = "Cds-CdCd_Cds-CsH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (851, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1013, - label = "Cds-CdCd_Cds-CsH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (14900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1014, - label = "Cds-CdCd_Cds-CsH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2590, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1015, - label = "Cds-CdCd_Cds-CsH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (335, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1016, - label = "Cds-CdCd_Cds-CsH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (5230, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1017, - label = "Cds-CdCd_Cds-CsH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1780, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1018, - label = "Cds-CdCd_Cds-CsH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (6900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1019, - label = "Cds-CdCd_Cds-CsH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1020, - label = "Cds-CdCd_Cds-CsH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (271, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1021, - label = "Cds-CdCd_Cds-CsH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (6380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1022, - label = "Cds-CdCd_Cds-CsH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1023, - label = "Cds-CdCd_Cds-CsH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (367, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1024, - label = "Cds-CdCd_Cds-CsH;CdsJ-H", - kinetics = ArrheniusEP( - A = (9650, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1025, - label = "Cds-CdCd_Cds-CsH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (5110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1026, - label = "Cds-CdCd_Cds-CsH;CbJ", - kinetics = ArrheniusEP( - A = (15200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1027, - label = "Cds-CdCd_Cds-CsCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (17700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1028, - label = "Cds-CdCd_Cds-CsCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1029, - label = "Cds-CdCd_Cds-CsCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1450, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1030, - label = "Cds-CdCd_Cds-CsCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1070, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1031, - label = "Cds-CdCd_Cds-CsCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (18700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1032, - label = "Cds-CdCd_Cds-CsCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3260, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1033, - label = "Cds-CdCd_Cds-CsCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (422, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1034, - label = "Cds-CdCd_Cds-CsCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (6570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1035, - label = "Cds-CdCd_Cds-CsCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2240, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1036, - label = "Cds-CdCd_Cds-CsCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (8680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1037, - label = "Cds-CdCd_Cds-CsCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2130, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1038, - label = "Cds-CdCd_Cds-CsCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (342, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1039, - label = "Cds-CdCd_Cds-CsCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (8020, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1040, - label = "Cds-CdCd_Cds-CsCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1810, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1041, - label = "Cds-CdCd_Cds-CsCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (462, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1042, - label = "Cds-CdCd_Cds-CsCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (12100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1043, - label = "Cds-CdCd_Cds-CsCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (6430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1044, - label = "Cds-CdCd_Cds-CsCs;CbJ", - kinetics = ArrheniusEP( - A = (19200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1045, - label = "Cds-CdCd_Cds-CdH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (15800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1046, - label = "Cds-CdCd_Cds-CdH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1047, - label = "Cds-CdCd_Cds-CdH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1048, - label = "Cds-CdCd_Cds-CdH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (955, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1049, - label = "Cds-CdCd_Cds-CdH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (16700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1050, - label = "Cds-CdCd_Cds-CdH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2910, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1051, - label = "Cds-CdCd_Cds-CdH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (376, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1052, - label = "Cds-CdCd_Cds-CdH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (5870, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1053, - label = "Cds-CdCd_Cds-CdH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1054, - label = "Cds-CdCd_Cds-CdH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (7750, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1055, - label = "Cds-CdCd_Cds-CdH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1910, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1056, - label = "Cds-CdCd_Cds-CdH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (305, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1057, - label = "Cds-CdCd_Cds-CdH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (7160, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1058, - label = "Cds-CdCd_Cds-CdH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1059, - label = "Cds-CdCd_Cds-CdH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (412, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1060, - label = "Cds-CdCd_Cds-CdH;CdsJ-H", - kinetics = ArrheniusEP( - A = (10800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1061, - label = "Cds-CdCd_Cds-CdH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (5740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1062, - label = "Cds-CdCd_Cds-CdH;CbJ", - kinetics = ArrheniusEP( - A = (17100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1063, - label = "Cds-CdCd_Cds-CdCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (18000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1064, - label = "Cds-CdCd_Cds-CdCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1820, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1065, - label = "Cds-CdCd_Cds-CdCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1066, - label = "Cds-CdCd_Cds-CdCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1080, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1067, - label = "Cds-CdCd_Cds-CdCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (19000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1068, - label = "Cds-CdCd_Cds-CdCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1069, - label = "Cds-CdCd_Cds-CdCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (427, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1070, - label = "Cds-CdCd_Cds-CdCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (6660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1071, - label = "Cds-CdCd_Cds-CdCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1072, - label = "Cds-CdCd_Cds-CdCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (8790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1073, - label = "Cds-CdCd_Cds-CdCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2160, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1074, - label = "Cds-CdCd_Cds-CdCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (346, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1075, - label = "Cds-CdCd_Cds-CdCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (8130, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1076, - label = "Cds-CdCd_Cds-CdCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1830, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1077, - label = "Cds-CdCd_Cds-CdCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (467, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1078, - label = "Cds-CdCd_Cds-CdCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (12300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1079, - label = "Cds-CdCd_Cds-CdCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (6520, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1080, - label = "Cds-CdCd_Cds-CdCs;CbJ", - kinetics = ArrheniusEP( - A = (19400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1081, - label = "Cds-CdCd_Cds-CdCd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (54800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1082, - label = "Cds-CdCd_Cds-CdCd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (5560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1083, - label = "Cds-CdCd_Cds-CdCd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (4460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1084, - label = "Cds-CdCd_Cds-CdCd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (3300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1085, - label = "Cds-CdCd_Cds-CdCd;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (57800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1086, - label = "Cds-CdCd_Cds-CdCd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (10100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1087, - label = "Cds-CdCd_Cds-CdCd;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (1300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1088, - label = "Cds-CdCd_Cds-CdCd;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (20300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1089, - label = "Cds-CdCd_Cds-CdCd;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (6930, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1090, - label = "Cds-CdCd_Cds-CdCd;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (26800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1091, - label = "Cds-CdCd_Cds-CdCd;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (6590, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1092, - label = "Cds-CdCd_Cds-CdCd;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (1050, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1093, - label = "Cds-CdCd_Cds-CdCd;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (24800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1094, - label = "Cds-CdCd_Cds-CdCd;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (5580, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1095, - label = "Cds-CdCd_Cds-CdCd;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (1420, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1096, - label = "Cds-CdCd_Cds-CdCd;CdsJ-H", - kinetics = ArrheniusEP( - A = (37500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1097, - label = "Cds-CdCd_Cds-CdCd;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (19900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1098, - label = "Cds-CdCd_Cds-CdCd;CbJ", - kinetics = ArrheniusEP( - A = (59200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1099, - label = "Cds-CdCd_Cds-CbH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (5170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1100, - label = "Cds-CdCd_Cds-CbH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (525, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1101, - label = "Cds-CdCd_Cds-CbH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (421, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1102, - label = "Cds-CdCd_Cds-CbH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (312, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1103, - label = "Cds-CdCd_Cds-CbH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (5450, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1104, - label = "Cds-CdCd_Cds-CbH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (950, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1105, - label = "Cds-CdCd_Cds-CbH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (123, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1106, - label = "Cds-CdCd_Cds-CbH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1107, - label = "Cds-CdCd_Cds-CbH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (654, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1108, - label = "Cds-CdCd_Cds-CbH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2530, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1109, - label = "Cds-CdCd_Cds-CbH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (622, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1110, - label = "Cds-CdCd_Cds-CbH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (99.5, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1111, - label = "Cds-CdCd_Cds-CbH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (2340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1112, - label = "Cds-CdCd_Cds-CbH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (527, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1113, - label = "Cds-CdCd_Cds-CbH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (134, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1114, - label = "Cds-CdCd_Cds-CbH;CdsJ-H", - kinetics = ArrheniusEP( - A = (3540, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1115, - label = "Cds-CdCd_Cds-CbH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1870, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1116, - label = "Cds-CdCd_Cds-CbH;CbJ", - kinetics = ArrheniusEP( - A = (5590, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1117, - label = "Cds-CdCd_Cds-CbCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (11000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1118, - label = "Cds-CdCd_Cds-CbCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1119, - label = "Cds-CdCd_Cds-CbCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (893, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1120, - label = "Cds-CdCd_Cds-CbCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (661, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1121, - label = "Cds-CdCd_Cds-CbCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (11600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1122, - label = "Cds-CdCd_Cds-CbCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1123, - label = "Cds-CdCd_Cds-CbCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (261, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1124, - label = "Cds-CdCd_Cds-CbCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (4060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1125, - label = "Cds-CdCd_Cds-CbCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1126, - label = "Cds-CdCd_Cds-CbCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (5360, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1127, - label = "Cds-CdCd_Cds-CbCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1320, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1128, - label = "Cds-CdCd_Cds-CbCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (211, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1129, - label = "Cds-CdCd_Cds-CbCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (4960, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1130, - label = "Cds-CdCd_Cds-CbCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1120, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1131, - label = "Cds-CdCd_Cds-CbCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (285, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1132, - label = "Cds-CdCd_Cds-CbCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (7500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1133, - label = "Cds-CdCd_Cds-CbCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3980, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1134, - label = "Cds-CdCd_Cds-CbCs;CbJ", - kinetics = ArrheniusEP( - A = (11800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1135, - label = "Cds-CdCd_Cds-CtH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (20500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1136, - label = "Cds-CdCd_Cds-CtH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2080, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1137, - label = "Cds-CdCd_Cds-CtH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1670, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1138, - label = "Cds-CdCd_Cds-CtH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1240, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1139, - label = "Cds-CdCd_Cds-CtH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (21700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1140, - label = "Cds-CdCd_Cds-CtH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1141, - label = "Cds-CdCd_Cds-CtH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (488, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1142, - label = "Cds-CdCd_Cds-CtH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (7610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1143, - label = "Cds-CdCd_Cds-CtH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1144, - label = "Cds-CdCd_Cds-CtH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (10000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1145, - label = "Cds-CdCd_Cds-CtH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1146, - label = "Cds-CdCd_Cds-CtH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (395, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1147, - label = "Cds-CdCd_Cds-CtH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (9280, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1148, - label = "Cds-CdCd_Cds-CtH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2090, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1149, - label = "Cds-CdCd_Cds-CtH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (534, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1150, - label = "Cds-CdCd_Cds-CtH;CdsJ-H", - kinetics = ArrheniusEP( - A = (14000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1151, - label = "Cds-CdCd_Cds-CtH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (7440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1152, - label = "Cds-CdCd_Cds-CtH;CbJ", - kinetics = ArrheniusEP( - A = (22200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1153, - label = "Cds-CdCd_Cds-CtCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (21000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1154, - label = "Cds-CdCd_Cds-CtCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2130, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1155, - label = "Cds-CdCd_Cds-CtCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1710, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1156, - label = "Cds-CdCd_Cds-CtCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1157, - label = "Cds-CdCd_Cds-CtCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (22200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1158, - label = "Cds-CdCd_Cds-CtCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3860, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1159, - label = "Cds-CdCd_Cds-CtCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (499, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1160, - label = "Cds-CdCd_Cds-CtCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (7790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1161, - label = "Cds-CdCd_Cds-CtCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1162, - label = "Cds-CdCd_Cds-CtCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (10300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1163, - label = "Cds-CdCd_Cds-CtCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2530, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1164, - label = "Cds-CdCd_Cds-CtCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (405, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1165, - label = "Cds-CdCd_Cds-CtCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (9500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1166, - label = "Cds-CdCd_Cds-CtCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2140, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1167, - label = "Cds-CdCd_Cds-CtCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (547, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1168, - label = "Cds-CdCd_Cds-CtCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (14400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1169, - label = "Cds-CdCd_Cds-CtCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (7620, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1170, - label = "Cds-CdCd_Cds-CtCs;CbJ", - kinetics = ArrheniusEP( - A = (22700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1171, - label = "Cds-CdCd_Ca;CsJ-HHH", - kinetics = ArrheniusEP( - A = (15200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1172, - label = "Cds-CdCd_Ca;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1540, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1173, - label = "Cds-CdCd_Ca;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1240, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1174, - label = "Cds-CdCd_Ca;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (915, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1175, - label = "Cds-CdCd_Ca;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (16000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1176, - label = "Cds-CdCd_Ca;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1177, - label = "Cds-CdCd_Ca;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (360, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1178, - label = "Cds-CdCd_Ca;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (5620, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1179, - label = "Cds-CdCd_Ca;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1180, - label = "Cds-CdCd_Ca;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (7420, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1181, - label = "Cds-CdCd_Ca;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1820, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1182, - label = "Cds-CdCd_Ca;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (292, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1183, - label = "Cds-CdCd_Ca;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (6860, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1184, - label = "Cds-CdCd_Ca;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1550, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1185, - label = "Cds-CdCd_Ca;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (394, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1186, - label = "Cds-CdCd_Ca;CdsJ-H", - kinetics = ArrheniusEP( - A = (10400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1187, - label = "Cds-CdCd_Ca;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (5500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1188, - label = "Cds-CdCd_Ca;CbJ", - kinetics = ArrheniusEP( - A = (16400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1189, - label = "Cds-CbH_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (3750, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1190, - label = "Cds-CbH_Cds-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1191, - label = "Cds-CbH_Cds-HH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (305, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1192, - label = "Cds-CbH_Cds-HH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (226, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1193, - label = "Cds-CbH_Cds-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (3950, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1194, - label = "Cds-CbH_Cds-HH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (688, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1195, - label = "Cds-CbH_Cds-HH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (89, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1196, - label = "Cds-CbH_Cds-HH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1197, - label = "Cds-CbH_Cds-HH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (474, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1198, - label = "Cds-CbH_Cds-HH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (1830, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1199, - label = "Cds-CbH_Cds-HH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (451, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1200, - label = "Cds-CbH_Cds-HH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (72.1, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1201, - label = "Cds-CbH_Cds-HH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1690, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1202, - label = "Cds-CbH_Cds-HH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (382, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1203, - label = "Cds-CbH_Cds-HH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (97.5, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1204, - label = "Cds-CbH_Cds-HH;CdsJ-H", - kinetics = ArrheniusEP( - A = (2560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1205, - label = "Cds-CbH_Cds-HH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1360, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1206, - label = "Cds-CbH_Cds-HH;CbJ", - kinetics = ArrheniusEP( - A = (4050, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1207, - label = "Cds-CbH_Cds-CsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (3760, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1208, - label = "Cds-CbH_Cds-CsH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (382, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1209, - label = "Cds-CbH_Cds-CsH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (306, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1210, - label = "Cds-CbH_Cds-CsH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (227, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1211, - label = "Cds-CbH_Cds-CsH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (3970, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1212, - label = "Cds-CbH_Cds-CsH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (691, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1213, - label = "Cds-CbH_Cds-CsH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (89.4, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1214, - label = "Cds-CbH_Cds-CsH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1215, - label = "Cds-CbH_Cds-CsH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (476, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1216, - label = "Cds-CbH_Cds-CsH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (1840, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1217, - label = "Cds-CbH_Cds-CsH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (453, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1218, - label = "Cds-CbH_Cds-CsH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (72.4, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1219, - label = "Cds-CbH_Cds-CsH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1220, - label = "Cds-CbH_Cds-CsH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (384, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1221, - label = "Cds-CbH_Cds-CsH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (97.9, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1222, - label = "Cds-CbH_Cds-CsH;CdsJ-H", - kinetics = ArrheniusEP( - A = (2570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1223, - label = "Cds-CbH_Cds-CsH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1360, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1224, - label = "Cds-CbH_Cds-CsH;CbJ", - kinetics = ArrheniusEP( - A = (4060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1225, - label = "Cds-CbH_Cds-CsCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (4730, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1226, - label = "Cds-CbH_Cds-CsCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (481, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1227, - label = "Cds-CbH_Cds-CsCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (386, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1228, - label = "Cds-CbH_Cds-CsCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (286, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1229, - label = "Cds-CbH_Cds-CsCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (4990, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1230, - label = "Cds-CbH_Cds-CsCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (870, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1231, - label = "Cds-CbH_Cds-CsCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (112, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1232, - label = "Cds-CbH_Cds-CsCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1750, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1233, - label = "Cds-CbH_Cds-CsCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (599, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1234, - label = "Cds-CbH_Cds-CsCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2320, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1235, - label = "Cds-CbH_Cds-CsCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1236, - label = "Cds-CbH_Cds-CsCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (91.1, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1237, - label = "Cds-CbH_Cds-CsCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (2140, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1238, - label = "Cds-CbH_Cds-CsCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (483, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1239, - label = "Cds-CbH_Cds-CsCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (123, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1240, - label = "Cds-CbH_Cds-CsCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (3240, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1241, - label = "Cds-CbH_Cds-CsCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1720, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1242, - label = "Cds-CbH_Cds-CsCs;CbJ", - kinetics = ArrheniusEP( - A = (5110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1243, - label = "Cds-CbH_Cds-CdH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (4220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1244, - label = "Cds-CbH_Cds-CdH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (429, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1245, - label = "Cds-CbH_Cds-CdH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (344, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1246, - label = "Cds-CbH_Cds-CdH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (255, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1247, - label = "Cds-CbH_Cds-CdH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (4460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1248, - label = "Cds-CbH_Cds-CdH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (776, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1249, - label = "Cds-CbH_Cds-CdH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1250, - label = "Cds-CbH_Cds-CdH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1251, - label = "Cds-CbH_Cds-CdH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (534, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1252, - label = "Cds-CbH_Cds-CdH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2070, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1253, - label = "Cds-CbH_Cds-CdH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (508, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1254, - label = "Cds-CbH_Cds-CdH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (81.3, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1255, - label = "Cds-CbH_Cds-CdH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1910, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1256, - label = "Cds-CbH_Cds-CdH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (431, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1257, - label = "Cds-CbH_Cds-CdH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1258, - label = "Cds-CbH_Cds-CdH;CdsJ-H", - kinetics = ArrheniusEP( - A = (2890, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1259, - label = "Cds-CbH_Cds-CdH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1530, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1260, - label = "Cds-CbH_Cds-CdH;CbJ", - kinetics = ArrheniusEP( - A = (4560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1261, - label = "Cds-CbH_Cds-CdCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (4790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1262, - label = "Cds-CbH_Cds-CdCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (487, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1263, - label = "Cds-CbH_Cds-CdCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (391, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1264, - label = "Cds-CbH_Cds-CdCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (289, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1265, - label = "Cds-CbH_Cds-CdCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (5060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1266, - label = "Cds-CbH_Cds-CdCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (881, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1267, - label = "Cds-CbH_Cds-CdCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (114, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1268, - label = "Cds-CbH_Cds-CdCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1780, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1269, - label = "Cds-CbH_Cds-CdCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (606, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1270, - label = "Cds-CbH_Cds-CdCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2350, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1271, - label = "Cds-CbH_Cds-CdCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (577, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1272, - label = "Cds-CbH_Cds-CdCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (92.3, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1273, - label = "Cds-CbH_Cds-CdCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (2170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1274, - label = "Cds-CbH_Cds-CdCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (489, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1275, - label = "Cds-CbH_Cds-CdCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (125, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1276, - label = "Cds-CbH_Cds-CdCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (3280, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1277, - label = "Cds-CbH_Cds-CdCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1278, - label = "Cds-CbH_Cds-CdCs;CbJ", - kinetics = ArrheniusEP( - A = (5180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1279, - label = "Cds-CbH_Cds-CdCd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (14600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1280, - label = "Cds-CbH_Cds-CdCd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1480, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1281, - label = "Cds-CbH_Cds-CdCd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1190, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1282, - label = "Cds-CbH_Cds-CdCd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (881, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1283, - label = "Cds-CbH_Cds-CdCd;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (15400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1284, - label = "Cds-CbH_Cds-CdCd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1285, - label = "Cds-CbH_Cds-CdCd;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (347, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1286, - label = "Cds-CbH_Cds-CdCd;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (5410, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1287, - label = "Cds-CbH_Cds-CdCd;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1850, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1288, - label = "Cds-CbH_Cds-CdCd;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (7150, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1289, - label = "Cds-CbH_Cds-CdCd;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1760, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1290, - label = "Cds-CbH_Cds-CdCd;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (281, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1291, - label = "Cds-CbH_Cds-CdCd;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (6610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1292, - label = "Cds-CbH_Cds-CdCd;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1490, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1293, - label = "Cds-CbH_Cds-CdCd;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1294, - label = "Cds-CbH_Cds-CdCd;CdsJ-H", - kinetics = ArrheniusEP( - A = (9990, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1295, - label = "Cds-CbH_Cds-CdCd;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (5300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1296, - label = "Cds-CbH_Cds-CdCd;CbJ", - kinetics = ArrheniusEP( - A = (15800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1297, - label = "Cds-CbH_Cds-CbH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (1380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1298, - label = "Cds-CbH_Cds-CbH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (140, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1299, - label = "Cds-CbH_Cds-CbH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (112, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1300, - label = "Cds-CbH_Cds-CbH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (83.2, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1301, - label = "Cds-CbH_Cds-CbH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (1450, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1302, - label = "Cds-CbH_Cds-CbH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (253, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1303, - label = "Cds-CbH_Cds-CbH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (32.8, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1304, - label = "Cds-CbH_Cds-CbH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (511, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1305, - label = "Cds-CbH_Cds-CbH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (174, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1306, - label = "Cds-CbH_Cds-CbH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (675, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1307, - label = "Cds-CbH_Cds-CbH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (166, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1308, - label = "Cds-CbH_Cds-CbH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (26.5, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1309, - label = "Cds-CbH_Cds-CbH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (624, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1310, - label = "Cds-CbH_Cds-CbH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (141, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1311, - label = "Cds-CbH_Cds-CbH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (35.9, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1312, - label = "Cds-CbH_Cds-CbH;CdsJ-H", - kinetics = ArrheniusEP( - A = (943, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1313, - label = "Cds-CbH_Cds-CbH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1314, - label = "Cds-CbH_Cds-CbH;CbJ", - kinetics = ArrheniusEP( - A = (1490, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1315, - label = "Cds-CbH_Cds-CbCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (2920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1316, - label = "Cds-CbH_Cds-CbCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (297, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1317, - label = "Cds-CbH_Cds-CbCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (238, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1318, - label = "Cds-CbH_Cds-CbCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (176, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1319, - label = "Cds-CbH_Cds-CbCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (3090, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1320, - label = "Cds-CbH_Cds-CbCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (537, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1321, - label = "Cds-CbH_Cds-CbCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (69.5, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1322, - label = "Cds-CbH_Cds-CbCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1080, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1323, - label = "Cds-CbH_Cds-CbCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (370, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1324, - label = "Cds-CbH_Cds-CbCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (1430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1325, - label = "Cds-CbH_Cds-CbCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (352, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1326, - label = "Cds-CbH_Cds-CbCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (56.3, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1327, - label = "Cds-CbH_Cds-CbCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1320, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1328, - label = "Cds-CbH_Cds-CbCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (298, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1329, - label = "Cds-CbH_Cds-CbCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (76.1, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1330, - label = "Cds-CbH_Cds-CbCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (2000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1331, - label = "Cds-CbH_Cds-CbCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1332, - label = "Cds-CbH_Cds-CbCs;CbJ", - kinetics = ArrheniusEP( - A = (3160, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1333, - label = "Cds-CbH_Cds-CtH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (5470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1334, - label = "Cds-CbH_Cds-CtH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (556, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1335, - label = "Cds-CbH_Cds-CtH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (446, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1336, - label = "Cds-CbH_Cds-CtH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1337, - label = "Cds-CbH_Cds-CtH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (5780, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1338, - label = "Cds-CbH_Cds-CtH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1339, - label = "Cds-CbH_Cds-CtH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (130, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1340, - label = "Cds-CbH_Cds-CtH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2030, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1341, - label = "Cds-CbH_Cds-CtH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (693, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1342, - label = "Cds-CbH_Cds-CtH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1343, - label = "Cds-CbH_Cds-CtH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (659, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1344, - label = "Cds-CbH_Cds-CtH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (105, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1345, - label = "Cds-CbH_Cds-CtH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (2480, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1346, - label = "Cds-CbH_Cds-CtH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (558, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1347, - label = "Cds-CbH_Cds-CtH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (142, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1348, - label = "Cds-CbH_Cds-CtH;CdsJ-H", - kinetics = ArrheniusEP( - A = (3750, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1349, - label = "Cds-CbH_Cds-CtH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1990, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1350, - label = "Cds-CbH_Cds-CtH;CbJ", - kinetics = ArrheniusEP( - A = (5920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1351, - label = "Cds-CbH_Cds-CtCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (5600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1352, - label = "Cds-CbH_Cds-CtCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (569, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1353, - label = "Cds-CbH_Cds-CtCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (457, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1354, - label = "Cds-CbH_Cds-CtCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (338, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1355, - label = "Cds-CbH_Cds-CtCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (5910, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1356, - label = "Cds-CbH_Cds-CtCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1030, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1357, - label = "Cds-CbH_Cds-CtCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (133, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1358, - label = "Cds-CbH_Cds-CtCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2080, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1359, - label = "Cds-CbH_Cds-CtCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (709, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1360, - label = "Cds-CbH_Cds-CtCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1361, - label = "Cds-CbH_Cds-CtCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (674, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1362, - label = "Cds-CbH_Cds-CtCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (108, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1363, - label = "Cds-CbH_Cds-CtCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (2530, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1364, - label = "Cds-CbH_Cds-CtCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (572, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1365, - label = "Cds-CbH_Cds-CtCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (146, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1366, - label = "Cds-CbH_Cds-CtCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (3830, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1367, - label = "Cds-CbH_Cds-CtCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2030, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1368, - label = "Cds-CbH_Cds-CtCs;CbJ", - kinetics = ArrheniusEP( - A = (6060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1369, - label = "Cds-CbH_Ca;CsJ-HHH", - kinetics = ArrheniusEP( - A = (4040, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1370, - label = "Cds-CbH_Ca;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (411, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1371, - label = "Cds-CbH_Ca;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1372, - label = "Cds-CbH_Ca;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (244, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1373, - label = "Cds-CbH_Ca;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (4270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1374, - label = "Cds-CbH_Ca;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (743, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1375, - label = "Cds-CbH_Ca;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (96.1, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1376, - label = "Cds-CbH_Ca;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1377, - label = "Cds-CbH_Ca;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (512, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1378, - label = "Cds-CbH_Ca;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (1980, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1379, - label = "Cds-CbH_Ca;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (487, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1380, - label = "Cds-CbH_Ca;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (77.9, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1381, - label = "Cds-CbH_Ca;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1830, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1382, - label = "Cds-CbH_Ca;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (413, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1383, - label = "Cds-CbH_Ca;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (105, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1384, - label = "Cds-CbH_Ca;CdsJ-H", - kinetics = ArrheniusEP( - A = (2770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1385, - label = "Cds-CbH_Ca;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1386, - label = "Cds-CbH_Ca;CbJ", - kinetics = ArrheniusEP( - A = (4370, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1387, - label = "Cds-CbCs_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (3340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1388, - label = "Cds-CbCs_Cds-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (339, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1389, - label = "Cds-CbCs_Cds-HH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (272, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1390, - label = "Cds-CbCs_Cds-HH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (201, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1391, - label = "Cds-CbCs_Cds-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (3520, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1392, - label = "Cds-CbCs_Cds-HH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (613, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1393, - label = "Cds-CbCs_Cds-HH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (79.3, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1394, - label = "Cds-CbCs_Cds-HH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1240, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (20.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1395, - label = "Cds-CbCs_Cds-HH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (422, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (20.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1396, - label = "Cds-CbCs_Cds-HH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (1630, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1397, - label = "Cds-CbCs_Cds-HH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (402, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1398, - label = "Cds-CbCs_Cds-HH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (64.2, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1399, - label = "Cds-CbCs_Cds-HH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1510, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1400, - label = "Cds-CbCs_Cds-HH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1401, - label = "Cds-CbCs_Cds-HH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (86.8, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1402, - label = "Cds-CbCs_Cds-HH;CdsJ-H", - kinetics = ArrheniusEP( - A = (2280, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1403, - label = "Cds-CbCs_Cds-HH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1210, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1404, - label = "Cds-CbCs_Cds-HH;CbJ", - kinetics = ArrheniusEP( - A = (3610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1405, - label = "Cds-CbCs_Cds-CsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (3350, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1406, - label = "Cds-CbCs_Cds-CsH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1407, - label = "Cds-CbCs_Cds-CsH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (273, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1408, - label = "Cds-CbCs_Cds-CsH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (202, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1409, - label = "Cds-CbCs_Cds-CsH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (3540, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1410, - label = "Cds-CbCs_Cds-CsH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (616, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1411, - label = "Cds-CbCs_Cds-CsH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (79.6, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1412, - label = "Cds-CbCs_Cds-CsH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1240, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (20.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1413, - label = "Cds-CbCs_Cds-CsH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (424, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (20.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1414, - label = "Cds-CbCs_Cds-CsH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (1640, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1415, - label = "Cds-CbCs_Cds-CsH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (403, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1416, - label = "Cds-CbCs_Cds-CsH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (64.5, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1417, - label = "Cds-CbCs_Cds-CsH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1520, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1418, - label = "Cds-CbCs_Cds-CsH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (342, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1419, - label = "Cds-CbCs_Cds-CsH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (87.2, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1420, - label = "Cds-CbCs_Cds-CsH;CdsJ-H", - kinetics = ArrheniusEP( - A = (2290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1421, - label = "Cds-CbCs_Cds-CsH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1422, - label = "Cds-CbCs_Cds-CsH;CbJ", - kinetics = ArrheniusEP( - A = (3620, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1423, - label = "Cds-CbCs_Cds-CsCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (4210, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1424, - label = "Cds-CbCs_Cds-CsCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (428, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1425, - label = "Cds-CbCs_Cds-CsCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (343, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1426, - label = "Cds-CbCs_Cds-CsCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (254, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1427, - label = "Cds-CbCs_Cds-CsCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (4450, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1428, - label = "Cds-CbCs_Cds-CsCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (775, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1429, - label = "Cds-CbCs_Cds-CsCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1430, - label = "Cds-CbCs_Cds-CsCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1431, - label = "Cds-CbCs_Cds-CsCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (533, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1432, - label = "Cds-CbCs_Cds-CsCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1433, - label = "Cds-CbCs_Cds-CsCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (507, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1434, - label = "Cds-CbCs_Cds-CsCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (81.2, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1435, - label = "Cds-CbCs_Cds-CsCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1910, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1436, - label = "Cds-CbCs_Cds-CsCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1437, - label = "Cds-CbCs_Cds-CsCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1438, - label = "Cds-CbCs_Cds-CsCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (2880, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1439, - label = "Cds-CbCs_Cds-CsCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1530, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1440, - label = "Cds-CbCs_Cds-CsCs;CbJ", - kinetics = ArrheniusEP( - A = (4560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1441, - label = "Cds-CbCs_Cds-CdH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (3760, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1442, - label = "Cds-CbCs_Cds-CdH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (382, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1443, - label = "Cds-CbCs_Cds-CdH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (307, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1444, - label = "Cds-CbCs_Cds-CdH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (227, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1445, - label = "Cds-CbCs_Cds-CdH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (3970, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1446, - label = "Cds-CbCs_Cds-CdH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (691, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1447, - label = "Cds-CbCs_Cds-CdH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (89.4, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1448, - label = "Cds-CbCs_Cds-CdH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1449, - label = "Cds-CbCs_Cds-CdH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (476, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1450, - label = "Cds-CbCs_Cds-CdH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (1840, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1451, - label = "Cds-CbCs_Cds-CdH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (453, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1452, - label = "Cds-CbCs_Cds-CdH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (72.4, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1453, - label = "Cds-CbCs_Cds-CdH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1454, - label = "Cds-CbCs_Cds-CdH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (384, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1455, - label = "Cds-CbCs_Cds-CdH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (97.9, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1456, - label = "Cds-CbCs_Cds-CdH;CdsJ-H", - kinetics = ArrheniusEP( - A = (2570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1457, - label = "Cds-CbCs_Cds-CdH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1360, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1458, - label = "Cds-CbCs_Cds-CdH;CbJ", - kinetics = ArrheniusEP( - A = (4070, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1459, - label = "Cds-CbCs_Cds-CdCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (4270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1460, - label = "Cds-CbCs_Cds-CdCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (434, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1461, - label = "Cds-CbCs_Cds-CdCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (348, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1462, - label = "Cds-CbCs_Cds-CdCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (258, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1463, - label = "Cds-CbCs_Cds-CdCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (4510, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1464, - label = "Cds-CbCs_Cds-CdCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (785, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1465, - label = "Cds-CbCs_Cds-CdCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (101, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1466, - label = "Cds-CbCs_Cds-CdCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1580, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1467, - label = "Cds-CbCs_Cds-CdCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (540, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1468, - label = "Cds-CbCs_Cds-CdCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2090, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1469, - label = "Cds-CbCs_Cds-CdCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (514, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1470, - label = "Cds-CbCs_Cds-CdCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (82.2, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1471, - label = "Cds-CbCs_Cds-CdCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1930, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1472, - label = "Cds-CbCs_Cds-CdCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (435, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1473, - label = "Cds-CbCs_Cds-CdCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (111, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1474, - label = "Cds-CbCs_Cds-CdCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (2920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1475, - label = "Cds-CbCs_Cds-CdCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1550, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1476, - label = "Cds-CbCs_Cds-CdCs;CbJ", - kinetics = ArrheniusEP( - A = (4610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1477, - label = "Cds-CbCs_Cds-CdCd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (13000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1478, - label = "Cds-CbCs_Cds-CdCd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1320, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1479, - label = "Cds-CbCs_Cds-CdCd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1480, - label = "Cds-CbCs_Cds-CdCd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (785, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1481, - label = "Cds-CbCs_Cds-CdCd;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (13700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1482, - label = "Cds-CbCs_Cds-CdCd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1483, - label = "Cds-CbCs_Cds-CdCd;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (309, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1484, - label = "Cds-CbCs_Cds-CdCd;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (4820, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1485, - label = "Cds-CbCs_Cds-CdCd;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1650, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1486, - label = "Cds-CbCs_Cds-CdCd;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (6370, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1487, - label = "Cds-CbCs_Cds-CdCd;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1488, - label = "Cds-CbCs_Cds-CdCd;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (251, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1489, - label = "Cds-CbCs_Cds-CdCd;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (5890, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1490, - label = "Cds-CbCs_Cds-CdCd;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1491, - label = "Cds-CbCs_Cds-CdCd;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (339, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1492, - label = "Cds-CbCs_Cds-CdCd;CdsJ-H", - kinetics = ArrheniusEP( - A = (8900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1493, - label = "Cds-CbCs_Cds-CdCd;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (4720, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1494, - label = "Cds-CbCs_Cds-CdCd;CbJ", - kinetics = ArrheniusEP( - A = (14100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1495, - label = "Cds-CbCs_Cds-CbH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (1230, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1496, - label = "Cds-CbCs_Cds-CbH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (125, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1497, - label = "Cds-CbCs_Cds-CbH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1498, - label = "Cds-CbCs_Cds-CbH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (74.1, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1499, - label = "Cds-CbCs_Cds-CbH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (1300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1500, - label = "Cds-CbCs_Cds-CbH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (226, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1501, - label = "Cds-CbCs_Cds-CbH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (29.2, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1502, - label = "Cds-CbCs_Cds-CbH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (455, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1503, - label = "Cds-CbCs_Cds-CbH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (155, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1504, - label = "Cds-CbCs_Cds-CbH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (601, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1505, - label = "Cds-CbCs_Cds-CbH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (148, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1506, - label = "Cds-CbCs_Cds-CbH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (23.6, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1507, - label = "Cds-CbCs_Cds-CbH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (555, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1508, - label = "Cds-CbCs_Cds-CbH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (125, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1509, - label = "Cds-CbCs_Cds-CbH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (32, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1510, - label = "Cds-CbCs_Cds-CbH;CdsJ-H", - kinetics = ArrheniusEP( - A = (840, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1511, - label = "Cds-CbCs_Cds-CbH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (445, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1512, - label = "Cds-CbCs_Cds-CbH;CbJ", - kinetics = ArrheniusEP( - A = (1330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1513, - label = "Cds-CbCs_Cds-CbCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (2600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1514, - label = "Cds-CbCs_Cds-CbCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (265, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1515, - label = "Cds-CbCs_Cds-CbCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (212, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1516, - label = "Cds-CbCs_Cds-CbCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (157, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1517, - label = "Cds-CbCs_Cds-CbCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (2750, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1518, - label = "Cds-CbCs_Cds-CbCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (479, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1519, - label = "Cds-CbCs_Cds-CbCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (61.9, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1520, - label = "Cds-CbCs_Cds-CbCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (965, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1521, - label = "Cds-CbCs_Cds-CbCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (329, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1522, - label = "Cds-CbCs_Cds-CbCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (1270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1523, - label = "Cds-CbCs_Cds-CbCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (313, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1524, - label = "Cds-CbCs_Cds-CbCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (50.1, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1525, - label = "Cds-CbCs_Cds-CbCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1526, - label = "Cds-CbCs_Cds-CbCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (266, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1527, - label = "Cds-CbCs_Cds-CbCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (67.8, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1528, - label = "Cds-CbCs_Cds-CbCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (1780, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1529, - label = "Cds-CbCs_Cds-CbCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (945, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1530, - label = "Cds-CbCs_Cds-CbCs;CbJ", - kinetics = ArrheniusEP( - A = (2810, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1531, - label = "Cds-CbCs_Cds-CtH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (4880, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1532, - label = "Cds-CbCs_Cds-CtH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (495, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1533, - label = "Cds-CbCs_Cds-CtH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (397, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1534, - label = "Cds-CbCs_Cds-CtH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (294, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1535, - label = "Cds-CbCs_Cds-CtH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (5150, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1536, - label = "Cds-CbCs_Cds-CtH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (896, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1537, - label = "Cds-CbCs_Cds-CtH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (116, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1538, - label = "Cds-CbCs_Cds-CtH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1810, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1539, - label = "Cds-CbCs_Cds-CtH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (617, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1540, - label = "Cds-CbCs_Cds-CtH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1541, - label = "Cds-CbCs_Cds-CtH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (587, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1542, - label = "Cds-CbCs_Cds-CtH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (93.9, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1543, - label = "Cds-CbCs_Cds-CtH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (2210, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1544, - label = "Cds-CbCs_Cds-CtH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (497, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1545, - label = "Cds-CbCs_Cds-CtH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (127, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1546, - label = "Cds-CbCs_Cds-CtH;CdsJ-H", - kinetics = ArrheniusEP( - A = (3340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1547, - label = "Cds-CbCs_Cds-CtH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1548, - label = "Cds-CbCs_Cds-CtH;CbJ", - kinetics = ArrheniusEP( - A = (5270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1549, - label = "Cds-CbCs_Cds-CtCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (4990, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1550, - label = "Cds-CbCs_Cds-CtCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (507, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1551, - label = "Cds-CbCs_Cds-CtCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (407, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1552, - label = "Cds-CbCs_Cds-CtCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (301, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1553, - label = "Cds-CbCs_Cds-CtCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (5270, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1554, - label = "Cds-CbCs_Cds-CtCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (918, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1555, - label = "Cds-CbCs_Cds-CtCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (119, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1556, - label = "Cds-CbCs_Cds-CtCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1850, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1557, - label = "Cds-CbCs_Cds-CtCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (632, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1558, - label = "Cds-CbCs_Cds-CtCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1559, - label = "Cds-CbCs_Cds-CtCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (601, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1560, - label = "Cds-CbCs_Cds-CtCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (96.1, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1561, - label = "Cds-CbCs_Cds-CtCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (2260, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1562, - label = "Cds-CbCs_Cds-CtCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (509, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1563, - label = "Cds-CbCs_Cds-CtCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (130, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1564, - label = "Cds-CbCs_Cds-CtCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (3420, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1565, - label = "Cds-CbCs_Cds-CtCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1810, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1566, - label = "Cds-CbCs_Cds-CtCs;CbJ", - kinetics = ArrheniusEP( - A = (5400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1567, - label = "Cds-CbCs_Ca;CsJ-HHH", - kinetics = ArrheniusEP( - A = (3600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1568, - label = "Cds-CbCs_Ca;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (366, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1569, - label = "Cds-CbCs_Ca;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (294, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1570, - label = "Cds-CbCs_Ca;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (217, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1571, - label = "Cds-CbCs_Ca;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (3800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1572, - label = "Cds-CbCs_Ca;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (662, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1573, - label = "Cds-CbCs_Ca;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (85.6, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1574, - label = "Cds-CbCs_Ca;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (21.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1575, - label = "Cds-CbCs_Ca;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (456, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (20.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1576, - label = "Cds-CbCs_Ca;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (1760, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1577, - label = "Cds-CbCs_Ca;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (434, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1578, - label = "Cds-CbCs_Ca;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (69.4, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1579, - label = "Cds-CbCs_Ca;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1630, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1580, - label = "Cds-CbCs_Ca;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (367, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1581, - label = "Cds-CbCs_Ca;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (93.7, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1582, - label = "Cds-CbCs_Ca;CdsJ-H", - kinetics = ArrheniusEP( - A = (2460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1583, - label = "Cds-CbCs_Ca;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1310, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1584, - label = "Cds-CbCs_Ca;CbJ", - kinetics = ArrheniusEP( - A = (3890, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1585, - label = "Cds-CtH_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (14600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1586, - label = "Cds-CtH_Cds-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1480, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1587, - label = "Cds-CtH_Cds-HH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1190, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1588, - label = "Cds-CtH_Cds-HH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (880, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1589, - label = "Cds-CtH_Cds-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (15400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1590, - label = "Cds-CtH_Cds-HH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1591, - label = "Cds-CtH_Cds-HH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (347, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1592, - label = "Cds-CtH_Cds-HH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (5410, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1593, - label = "Cds-CtH_Cds-HH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1850, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1594, - label = "Cds-CtH_Cds-HH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (7140, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1595, - label = "Cds-CtH_Cds-HH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1760, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1596, - label = "Cds-CtH_Cds-HH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (281, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1597, - label = "Cds-CtH_Cds-HH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (6600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1598, - label = "Cds-CtH_Cds-HH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1490, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1599, - label = "Cds-CtH_Cds-HH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1600, - label = "Cds-CtH_Cds-HH;CdsJ-H", - kinetics = ArrheniusEP( - A = (9980, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1601, - label = "Cds-CtH_Cds-HH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (5290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1602, - label = "Cds-CtH_Cds-HH;CbJ", - kinetics = ArrheniusEP( - A = (15800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1603, - label = "Cds-CtH_Cds-CsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (14600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1604, - label = "Cds-CtH_Cds-CsH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1490, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1605, - label = "Cds-CtH_Cds-CsH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1190, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1606, - label = "Cds-CtH_Cds-CsH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (884, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1607, - label = "Cds-CtH_Cds-CsH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (15500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1608, - label = "Cds-CtH_Cds-CsH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2690, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1609, - label = "Cds-CtH_Cds-CsH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (348, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1610, - label = "Cds-CtH_Cds-CsH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (5430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1611, - label = "Cds-CtH_Cds-CsH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1850, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1612, - label = "Cds-CtH_Cds-CsH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (7170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1613, - label = "Cds-CtH_Cds-CsH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1760, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1614, - label = "Cds-CtH_Cds-CsH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (282, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1615, - label = "Cds-CtH_Cds-CsH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (6630, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1616, - label = "Cds-CtH_Cds-CsH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1490, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1617, - label = "Cds-CtH_Cds-CsH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (381, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1618, - label = "Cds-CtH_Cds-CsH;CdsJ-H", - kinetics = ArrheniusEP( - A = (10000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1619, - label = "Cds-CtH_Cds-CsH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (5310, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1620, - label = "Cds-CtH_Cds-CsH;CbJ", - kinetics = ArrheniusEP( - A = (15800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1621, - label = "Cds-CtH_Cds-CsCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (18400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1622, - label = "Cds-CtH_Cds-CsCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1870, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1623, - label = "Cds-CtH_Cds-CsCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1624, - label = "Cds-CtH_Cds-CsCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1625, - label = "Cds-CtH_Cds-CsCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (19400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1626, - label = "Cds-CtH_Cds-CsCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1627, - label = "Cds-CtH_Cds-CsCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (438, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1628, - label = "Cds-CtH_Cds-CsCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (6830, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1629, - label = "Cds-CtH_Cds-CsCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1630, - label = "Cds-CtH_Cds-CsCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (9020, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1631, - label = "Cds-CtH_Cds-CsCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1632, - label = "Cds-CtH_Cds-CsCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (355, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1633, - label = "Cds-CtH_Cds-CsCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (8340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1634, - label = "Cds-CtH_Cds-CsCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1880, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1635, - label = "Cds-CtH_Cds-CsCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (480, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1636, - label = "Cds-CtH_Cds-CsCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (12600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1637, - label = "Cds-CtH_Cds-CsCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (6690, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1638, - label = "Cds-CtH_Cds-CsCs;CbJ", - kinetics = ArrheniusEP( - A = (19900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1639, - label = "Cds-CtH_Cds-CdH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (16400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1640, - label = "Cds-CtH_Cds-CdH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1670, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1641, - label = "Cds-CtH_Cds-CdH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1642, - label = "Cds-CtH_Cds-CdH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (993, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1643, - label = "Cds-CtH_Cds-CdH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (17400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1644, - label = "Cds-CtH_Cds-CdH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3020, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1645, - label = "Cds-CtH_Cds-CdH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (391, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1646, - label = "Cds-CtH_Cds-CdH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (6100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1647, - label = "Cds-CtH_Cds-CdH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2080, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1648, - label = "Cds-CtH_Cds-CdH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (8050, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1649, - label = "Cds-CtH_Cds-CdH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1980, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1650, - label = "Cds-CtH_Cds-CdH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (317, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1651, - label = "Cds-CtH_Cds-CdH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (7440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1652, - label = "Cds-CtH_Cds-CdH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1653, - label = "Cds-CtH_Cds-CdH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (428, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1654, - label = "Cds-CtH_Cds-CdH;CdsJ-H", - kinetics = ArrheniusEP( - A = (11300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1655, - label = "Cds-CtH_Cds-CdH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (5970, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1656, - label = "Cds-CtH_Cds-CdH;CbJ", - kinetics = ArrheniusEP( - A = (17800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1657, - label = "Cds-CtH_Cds-CdCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (18700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1658, - label = "Cds-CtH_Cds-CdCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1659, - label = "Cds-CtH_Cds-CdCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1520, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1660, - label = "Cds-CtH_Cds-CdCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1130, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1661, - label = "Cds-CtH_Cds-CdCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (19700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1662, - label = "Cds-CtH_Cds-CdCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1663, - label = "Cds-CtH_Cds-CdCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (444, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1664, - label = "Cds-CtH_Cds-CdCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (6920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1665, - label = "Cds-CtH_Cds-CdCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2360, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1666, - label = "Cds-CtH_Cds-CdCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (9140, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1667, - label = "Cds-CtH_Cds-CdCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2250, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1668, - label = "Cds-CtH_Cds-CdCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (359, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1669, - label = "Cds-CtH_Cds-CdCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (8440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1670, - label = "Cds-CtH_Cds-CdCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1671, - label = "Cds-CtH_Cds-CdCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (486, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1672, - label = "Cds-CtH_Cds-CdCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (12800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1673, - label = "Cds-CtH_Cds-CdCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (6770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1674, - label = "Cds-CtH_Cds-CdCs;CbJ", - kinetics = ArrheniusEP( - A = (20200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-3.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1675, - label = "Cds-CtH_Cds-CdCd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (56900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1676, - label = "Cds-CtH_Cds-CdCd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (5780, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1677, - label = "Cds-CtH_Cds-CdCd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (4630, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1678, - label = "Cds-CtH_Cds-CdCd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (3430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1679, - label = "Cds-CtH_Cds-CdCd;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (60000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1680, - label = "Cds-CtH_Cds-CdCd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (10500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1681, - label = "Cds-CtH_Cds-CdCd;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (1350, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1682, - label = "Cds-CtH_Cds-CdCd;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (21100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1683, - label = "Cds-CtH_Cds-CdCd;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (7200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1684, - label = "Cds-CtH_Cds-CdCd;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (27800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1685, - label = "Cds-CtH_Cds-CdCd;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (6850, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1686, - label = "Cds-CtH_Cds-CdCd;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (1100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1687, - label = "Cds-CtH_Cds-CdCd;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (25700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1688, - label = "Cds-CtH_Cds-CdCd;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (5800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1689, - label = "Cds-CtH_Cds-CdCd;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (1480, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1690, - label = "Cds-CtH_Cds-CdCd;CdsJ-H", - kinetics = ArrheniusEP( - A = (38900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1691, - label = "Cds-CtH_Cds-CdCd;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (20600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1692, - label = "Cds-CtH_Cds-CdCd;CbJ", - kinetics = ArrheniusEP( - A = (61500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-4.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1693, - label = "Cds-CtH_Cds-CbH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (5370, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1694, - label = "Cds-CtH_Cds-CbH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (545, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1695, - label = "Cds-CtH_Cds-CbH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (437, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1696, - label = "Cds-CtH_Cds-CbH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (324, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1697, - label = "Cds-CtH_Cds-CbH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (5670, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1698, - label = "Cds-CtH_Cds-CbH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (987, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1699, - label = "Cds-CtH_Cds-CbH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (128, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1700, - label = "Cds-CtH_Cds-CbH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (1990, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1701, - label = "Cds-CtH_Cds-CbH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (679, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1702, - label = "Cds-CtH_Cds-CbH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2630, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1703, - label = "Cds-CtH_Cds-CbH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (646, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1704, - label = "Cds-CtH_Cds-CbH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (103, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1705, - label = "Cds-CtH_Cds-CbH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (2430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1706, - label = "Cds-CtH_Cds-CbH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (548, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1707, - label = "Cds-CtH_Cds-CbH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (140, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1708, - label = "Cds-CtH_Cds-CbH;CdsJ-H", - kinetics = ArrheniusEP( - A = (3670, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1709, - label = "Cds-CtH_Cds-CbH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1950, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1710, - label = "Cds-CtH_Cds-CbH;CbJ", - kinetics = ArrheniusEP( - A = (5800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1711, - label = "Cds-CtH_Cds-CbCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (11400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1712, - label = "Cds-CtH_Cds-CbCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1160, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1713, - label = "Cds-CtH_Cds-CbCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (928, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1714, - label = "Cds-CtH_Cds-CbCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (687, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1715, - label = "Cds-CtH_Cds-CbCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (12000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1716, - label = "Cds-CtH_Cds-CbCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2090, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1717, - label = "Cds-CtH_Cds-CbCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (271, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1718, - label = "Cds-CtH_Cds-CbCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (4220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1719, - label = "Cds-CtH_Cds-CbCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1720, - label = "Cds-CtH_Cds-CbCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (5570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1721, - label = "Cds-CtH_Cds-CbCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1370, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1722, - label = "Cds-CtH_Cds-CbCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (219, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1723, - label = "Cds-CtH_Cds-CbCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (5150, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1724, - label = "Cds-CtH_Cds-CbCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1160, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1725, - label = "Cds-CtH_Cds-CbCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (296, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1726, - label = "Cds-CtH_Cds-CbCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (7790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1727, - label = "Cds-CtH_Cds-CbCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (4130, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1728, - label = "Cds-CtH_Cds-CbCs;CbJ", - kinetics = ArrheniusEP( - A = (12300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1729, - label = "Cds-CtH_Cds-CtH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (21300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1730, - label = "Cds-CtH_Cds-CtH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1731, - label = "Cds-CtH_Cds-CtH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1732, - label = "Cds-CtH_Cds-CtH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1733, - label = "Cds-CtH_Cds-CtH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (22500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1734, - label = "Cds-CtH_Cds-CtH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (3920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1735, - label = "Cds-CtH_Cds-CtH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (507, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1736, - label = "Cds-CtH_Cds-CtH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (7900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1737, - label = "Cds-CtH_Cds-CtH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1738, - label = "Cds-CtH_Cds-CtH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (10400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1739, - label = "Cds-CtH_Cds-CtH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1740, - label = "Cds-CtH_Cds-CtH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (411, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1741, - label = "Cds-CtH_Cds-CtH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (9640, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1742, - label = "Cds-CtH_Cds-CtH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1743, - label = "Cds-CtH_Cds-CtH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (555, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1744, - label = "Cds-CtH_Cds-CtH;CdsJ-H", - kinetics = ArrheniusEP( - A = (14600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1745, - label = "Cds-CtH_Cds-CtH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (7730, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1746, - label = "Cds-CtH_Cds-CtH;CbJ", - kinetics = ArrheniusEP( - A = (23000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1747, - label = "Cds-CtH_Cds-CtCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (21800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1748, - label = "Cds-CtH_Cds-CtCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1749, - label = "Cds-CtH_Cds-CtCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1780, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1750, - label = "Cds-CtH_Cds-CtCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1320, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1751, - label = "Cds-CtH_Cds-CtCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (23000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1752, - label = "Cds-CtH_Cds-CtCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (4010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1753, - label = "Cds-CtH_Cds-CtCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (519, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1754, - label = "Cds-CtH_Cds-CtCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (8090, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1755, - label = "Cds-CtH_Cds-CtCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2760, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1756, - label = "Cds-CtH_Cds-CtCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (10700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1757, - label = "Cds-CtH_Cds-CtCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2630, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1758, - label = "Cds-CtH_Cds-CtCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (420, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1759, - label = "Cds-CtH_Cds-CtCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (9870, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1760, - label = "Cds-CtH_Cds-CtCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2230, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1761, - label = "Cds-CtH_Cds-CtCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (568, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1762, - label = "Cds-CtH_Cds-CtCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (14900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1763, - label = "Cds-CtH_Cds-CtCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (7920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1764, - label = "Cds-CtH_Cds-CtCs;CbJ", - kinetics = ArrheniusEP( - A = (23600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-3.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1765, - label = "Cds-CtH_Ca;CsJ-HHH", - kinetics = ArrheniusEP( - A = (15800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1766, - label = "Cds-CtH_Ca;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1767, - label = "Cds-CtH_Ca;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1280, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1768, - label = "Cds-CtH_Ca;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (951, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1769, - label = "Cds-CtH_Ca;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (16600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1770, - label = "Cds-CtH_Ca;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1771, - label = "Cds-CtH_Ca;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (374, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1772, - label = "Cds-CtH_Ca;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (5840, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1773, - label = "Cds-CtH_Ca;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1990, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1774, - label = "Cds-CtH_Ca;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (7710, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1775, - label = "Cds-CtH_Ca;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1776, - label = "Cds-CtH_Ca;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (303, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1777, - label = "Cds-CtH_Ca;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (7120, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1778, - label = "Cds-CtH_Ca;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1779, - label = "Cds-CtH_Ca;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (410, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1780, - label = "Cds-CtH_Ca;CdsJ-H", - kinetics = ArrheniusEP( - A = (10800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1781, - label = "Cds-CtH_Ca;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (5710, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1782, - label = "Cds-CtH_Ca;CbJ", - kinetics = ArrheniusEP( - A = (17000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1783, - label = "Cds-CtCs_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (7010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1784, - label = "Cds-CtCs_Cds-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (712, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1785, - label = "Cds-CtCs_Cds-HH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (571, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1786, - label = "Cds-CtCs_Cds-HH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (423, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1787, - label = "Cds-CtCs_Cds-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (7390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1788, - label = "Cds-CtCs_Cds-HH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1789, - label = "Cds-CtCs_Cds-HH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (167, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1790, - label = "Cds-CtCs_Cds-HH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1791, - label = "Cds-CtCs_Cds-HH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (887, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1792, - label = "Cds-CtCs_Cds-HH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1793, - label = "Cds-CtCs_Cds-HH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (843, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1794, - label = "Cds-CtCs_Cds-HH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (135, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1795, - label = "Cds-CtCs_Cds-HH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1796, - label = "Cds-CtCs_Cds-HH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (715, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1797, - label = "Cds-CtCs_Cds-HH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (182, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1798, - label = "Cds-CtCs_Cds-HH;CdsJ-H", - kinetics = ArrheniusEP( - A = (4790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1799, - label = "Cds-CtCs_Cds-HH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2540, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1800, - label = "Cds-CtCs_Cds-HH;CbJ", - kinetics = ArrheniusEP( - A = (7570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1801, - label = "Cds-CtCs_Cds-CsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (7040, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1802, - label = "Cds-CtCs_Cds-CsH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (715, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1803, - label = "Cds-CtCs_Cds-CsH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (573, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1804, - label = "Cds-CtCs_Cds-CsH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (425, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1805, - label = "Cds-CtCs_Cds-CsH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (7430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1806, - label = "Cds-CtCs_Cds-CsH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1807, - label = "Cds-CtCs_Cds-CsH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (167, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1808, - label = "Cds-CtCs_Cds-CsH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1809, - label = "Cds-CtCs_Cds-CsH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (890, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1810, - label = "Cds-CtCs_Cds-CsH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1811, - label = "Cds-CtCs_Cds-CsH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (847, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1812, - label = "Cds-CtCs_Cds-CsH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (135, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1813, - label = "Cds-CtCs_Cds-CsH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1814, - label = "Cds-CtCs_Cds-CsH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (718, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1815, - label = "Cds-CtCs_Cds-CsH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (183, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1816, - label = "Cds-CtCs_Cds-CsH;CdsJ-H", - kinetics = ArrheniusEP( - A = (4810, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1817, - label = "Cds-CtCs_Cds-CsH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2550, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1818, - label = "Cds-CtCs_Cds-CsH;CbJ", - kinetics = ArrheniusEP( - A = (7600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1819, - label = "Cds-CtCs_Cds-CsCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (8850, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1820, - label = "Cds-CtCs_Cds-CsCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (899, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1821, - label = "Cds-CtCs_Cds-CsCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (721, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1822, - label = "Cds-CtCs_Cds-CsCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (534, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1823, - label = "Cds-CtCs_Cds-CsCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (9340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1824, - label = "Cds-CtCs_Cds-CsCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1630, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1825, - label = "Cds-CtCs_Cds-CsCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (210, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1826, - label = "Cds-CtCs_Cds-CsCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (3280, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1827, - label = "Cds-CtCs_Cds-CsCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1120, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1828, - label = "Cds-CtCs_Cds-CsCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (4330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1829, - label = "Cds-CtCs_Cds-CsCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1070, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1830, - label = "Cds-CtCs_Cds-CsCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1831, - label = "Cds-CtCs_Cds-CsCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (4000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1832, - label = "Cds-CtCs_Cds-CsCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (903, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1833, - label = "Cds-CtCs_Cds-CsCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (230, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1834, - label = "Cds-CtCs_Cds-CsCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (6060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1835, - label = "Cds-CtCs_Cds-CsCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3210, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1836, - label = "Cds-CtCs_Cds-CsCs;CbJ", - kinetics = ArrheniusEP( - A = (9570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1837, - label = "Cds-CtCs_Cds-CdH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (7900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1838, - label = "Cds-CtCs_Cds-CdH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (803, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1839, - label = "Cds-CtCs_Cds-CdH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (644, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1840, - label = "Cds-CtCs_Cds-CdH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (477, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1841, - label = "Cds-CtCs_Cds-CdH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (8340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1842, - label = "Cds-CtCs_Cds-CdH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1450, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1843, - label = "Cds-CtCs_Cds-CdH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (188, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1844, - label = "Cds-CtCs_Cds-CdH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2930, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1845, - label = "Cds-CtCs_Cds-CdH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1846, - label = "Cds-CtCs_Cds-CdH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3870, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1847, - label = "Cds-CtCs_Cds-CdH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (951, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1848, - label = "Cds-CtCs_Cds-CdH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (152, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1849, - label = "Cds-CtCs_Cds-CdH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1850, - label = "Cds-CtCs_Cds-CdH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (806, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1851, - label = "Cds-CtCs_Cds-CdH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (206, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1852, - label = "Cds-CtCs_Cds-CdH;CdsJ-H", - kinetics = ArrheniusEP( - A = (5410, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1853, - label = "Cds-CtCs_Cds-CdH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2870, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1854, - label = "Cds-CtCs_Cds-CdH;CbJ", - kinetics = ArrheniusEP( - A = (8540, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1855, - label = "Cds-CtCs_Cds-CdCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (8970, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1856, - label = "Cds-CtCs_Cds-CdCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (911, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1857, - label = "Cds-CtCs_Cds-CdCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (731, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1858, - label = "Cds-CtCs_Cds-CdCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (541, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1859, - label = "Cds-CtCs_Cds-CdCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (9460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1860, - label = "Cds-CtCs_Cds-CdCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1650, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1861, - label = "Cds-CtCs_Cds-CdCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (213, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1862, - label = "Cds-CtCs_Cds-CdCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (3320, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1863, - label = "Cds-CtCs_Cds-CdCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1130, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1864, - label = "Cds-CtCs_Cds-CdCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (4390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1865, - label = "Cds-CtCs_Cds-CdCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1080, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1866, - label = "Cds-CtCs_Cds-CdCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (173, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1867, - label = "Cds-CtCs_Cds-CdCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (4060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1868, - label = "Cds-CtCs_Cds-CdCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (915, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1869, - label = "Cds-CtCs_Cds-CdCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (233, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1870, - label = "Cds-CtCs_Cds-CdCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (6130, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1871, - label = "Cds-CtCs_Cds-CdCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3250, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1872, - label = "Cds-CtCs_Cds-CdCs;CbJ", - kinetics = ArrheniusEP( - A = (9690, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1873, - label = "Cds-CtCs_Cds-CdCd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (27300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1874, - label = "Cds-CtCs_Cds-CdCd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2780, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1875, - label = "Cds-CtCs_Cds-CdCd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (2230, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1876, - label = "Cds-CtCs_Cds-CdCd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1650, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1877, - label = "Cds-CtCs_Cds-CdCd;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (28800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1878, - label = "Cds-CtCs_Cds-CdCd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (5020, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1879, - label = "Cds-CtCs_Cds-CdCd;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (650, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1880, - label = "Cds-CtCs_Cds-CdCd;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (10100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1881, - label = "Cds-CtCs_Cds-CdCd;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (3460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1882, - label = "Cds-CtCs_Cds-CdCd;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (13400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1883, - label = "Cds-CtCs_Cds-CdCd;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (3290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1884, - label = "Cds-CtCs_Cds-CdCd;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (526, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1885, - label = "Cds-CtCs_Cds-CdCd;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (12400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1886, - label = "Cds-CtCs_Cds-CdCd;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1887, - label = "Cds-CtCs_Cds-CdCd;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (711, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1888, - label = "Cds-CtCs_Cds-CdCd;CdsJ-H", - kinetics = ArrheniusEP( - A = (18700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1889, - label = "Cds-CtCs_Cds-CdCd;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (9910, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1890, - label = "Cds-CtCs_Cds-CdCd;CbJ", - kinetics = ArrheniusEP( - A = (29500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1891, - label = "Cds-CtCs_Cds-CbH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (2580, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1892, - label = "Cds-CtCs_Cds-CbH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (262, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1893, - label = "Cds-CtCs_Cds-CbH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (210, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1894, - label = "Cds-CtCs_Cds-CbH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (156, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1895, - label = "Cds-CtCs_Cds-CbH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (2720, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1896, - label = "Cds-CtCs_Cds-CbH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (474, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1897, - label = "Cds-CtCs_Cds-CbH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (61.3, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1898, - label = "Cds-CtCs_Cds-CbH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (956, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1899, - label = "Cds-CtCs_Cds-CbH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (326, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1900, - label = "Cds-CtCs_Cds-CbH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (1260, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1901, - label = "Cds-CtCs_Cds-CbH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (310, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1902, - label = "Cds-CtCs_Cds-CbH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (49.7, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1903, - label = "Cds-CtCs_Cds-CbH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1904, - label = "Cds-CtCs_Cds-CbH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (263, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1905, - label = "Cds-CtCs_Cds-CbH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (67.1, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1906, - label = "Cds-CtCs_Cds-CbH;CdsJ-H", - kinetics = ArrheniusEP( - A = (1760, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1907, - label = "Cds-CtCs_Cds-CbH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (936, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1908, - label = "Cds-CtCs_Cds-CbH;CbJ", - kinetics = ArrheniusEP( - A = (2790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1909, - label = "Cds-CtCs_Cds-CbCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (5470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1910, - label = "Cds-CtCs_Cds-CbCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (556, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1911, - label = "Cds-CtCs_Cds-CbCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (446, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1912, - label = "Cds-CtCs_Cds-CbCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1913, - label = "Cds-CtCs_Cds-CbCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (5770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1914, - label = "Cds-CtCs_Cds-CbCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1915, - label = "Cds-CtCs_Cds-CbCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (130, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1916, - label = "Cds-CtCs_Cds-CbCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2030, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1917, - label = "Cds-CtCs_Cds-CbCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (692, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1918, - label = "Cds-CtCs_Cds-CbCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (2680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1919, - label = "Cds-CtCs_Cds-CbCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (658, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1920, - label = "Cds-CtCs_Cds-CbCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (105, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1921, - label = "Cds-CtCs_Cds-CbCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (2470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1922, - label = "Cds-CtCs_Cds-CbCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (558, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1923, - label = "Cds-CtCs_Cds-CbCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (142, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1924, - label = "Cds-CtCs_Cds-CbCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (3740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1925, - label = "Cds-CtCs_Cds-CbCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (1980, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1926, - label = "Cds-CtCs_Cds-CbCs;CbJ", - kinetics = ArrheniusEP( - A = (5910, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1927, - label = "Cds-CtCs_Cds-CtH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (10200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1928, - label = "Cds-CtCs_Cds-CtH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1040, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1929, - label = "Cds-CtCs_Cds-CtH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (834, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1930, - label = "Cds-CtCs_Cds-CtH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (618, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1931, - label = "Cds-CtCs_Cds-CtH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (10800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1932, - label = "Cds-CtCs_Cds-CtH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1880, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1933, - label = "Cds-CtCs_Cds-CtH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (243, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1934, - label = "Cds-CtCs_Cds-CtH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (3800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1935, - label = "Cds-CtCs_Cds-CtH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1936, - label = "Cds-CtCs_Cds-CtH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (5010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1937, - label = "Cds-CtCs_Cds-CtH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1230, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1938, - label = "Cds-CtCs_Cds-CtH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (197, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1939, - label = "Cds-CtCs_Cds-CtH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (4630, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1940, - label = "Cds-CtCs_Cds-CtH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1040, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1941, - label = "Cds-CtCs_Cds-CtH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (266, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1942, - label = "Cds-CtCs_Cds-CtH;CdsJ-H", - kinetics = ArrheniusEP( - A = (7010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1943, - label = "Cds-CtCs_Cds-CtH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3720, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1944, - label = "Cds-CtCs_Cds-CtH;CbJ", - kinetics = ArrheniusEP( - A = (11100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1945, - label = "Cds-CtCs_Cds-CtCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (10500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1946, - label = "Cds-CtCs_Cds-CtCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1947, - label = "Cds-CtCs_Cds-CtCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (854, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1948, - label = "Cds-CtCs_Cds-CtCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (633, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1949, - label = "Cds-CtCs_Cds-CtCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (11100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1950, - label = "Cds-CtCs_Cds-CtCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1930, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1951, - label = "Cds-CtCs_Cds-CtCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (249, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1952, - label = "Cds-CtCs_Cds-CtCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (3890, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1953, - label = "Cds-CtCs_Cds-CtCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1954, - label = "Cds-CtCs_Cds-CtCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (5130, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1955, - label = "Cds-CtCs_Cds-CtCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1260, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1956, - label = "Cds-CtCs_Cds-CtCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (202, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1957, - label = "Cds-CtCs_Cds-CtCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (4740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1958, - label = "Cds-CtCs_Cds-CtCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1070, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1959, - label = "Cds-CtCs_Cds-CtCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (273, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1960, - label = "Cds-CtCs_Cds-CtCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (7170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1961, - label = "Cds-CtCs_Cds-CtCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (3800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1962, - label = "Cds-CtCs_Cds-CtCs;CbJ", - kinetics = ArrheniusEP( - A = (11300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1963, - label = "Cds-CtCs_Ca;CsJ-HHH", - kinetics = ArrheniusEP( - A = (7570, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1964, - label = "Cds-CtCs_Ca;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (769, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1965, - label = "Cds-CtCs_Ca;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (616, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1966, - label = "Cds-CtCs_Ca;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (457, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1967, - label = "Cds-CtCs_Ca;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (7980, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1968, - label = "Cds-CtCs_Ca;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1969, - label = "Cds-CtCs_Ca;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1970, - label = "Cds-CtCs_Ca;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (2800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1971, - label = "Cds-CtCs_Ca;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (957, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1972, - label = "Cds-CtCs_Ca;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (3700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1973, - label = "Cds-CtCs_Ca;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (911, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1974, - label = "Cds-CtCs_Ca;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (146, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1975, - label = "Cds-CtCs_Ca;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (3420, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1976, - label = "Cds-CtCs_Ca;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (772, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1977, - label = "Cds-CtCs_Ca;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (197, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1978, - label = "Cds-CtCs_Ca;CdsJ-H", - kinetics = ArrheniusEP( - A = (5180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1979, - label = "Cds-CtCs_Ca;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (2740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1980, - label = "Cds-CtCs_Ca;CbJ", - kinetics = ArrheniusEP( - A = (8180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1981, - label = "Ca_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (39000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1982, - label = "Ca_Cds-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (3960, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1983, - label = "Ca_Cds-HH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (3180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1984, - label = "Ca_Cds-HH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (2350, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1985, - label = "Ca_Cds-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (41200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1986, - label = "Ca_Cds-HH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (7170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1987, - label = "Ca_Cds-HH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (927, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1988, - label = "Ca_Cds-HH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (14500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1989, - label = "Ca_Cds-HH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (4940, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1990, - label = "Ca_Cds-HH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (19100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1991, - label = "Ca_Cds-HH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (4690, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1992, - label = "Ca_Cds-HH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (751, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1993, - label = "Ca_Cds-HH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (17600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1994, - label = "Ca_Cds-HH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (3980, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1995, - label = "Ca_Cds-HH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (1010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1996, - label = "Ca_Cds-HH;CdsJ-H", - kinetics = ArrheniusEP( - A = (26700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1997, - label = "Ca_Cds-HH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (14200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1998, - label = "Ca_Cds-HH;CbJ", - kinetics = ArrheniusEP( - A = (42200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 1999, - label = "Ca_Cds-CsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (44700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2000, - label = "Ca_Cds-CsH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (4540, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2001, - label = "Ca_Cds-CsH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (3640, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2002, - label = "Ca_Cds-CsH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (2700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2003, - label = "Ca_Cds-CsH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (47200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2004, - label = "Ca_Cds-CsH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (8220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2005, - label = "Ca_Cds-CsH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (1060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2006, - label = "Ca_Cds-CsH;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (16600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2007, - label = "Ca_Cds-CsH;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (5660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2008, - label = "Ca_Cds-CsH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (21900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2009, - label = "Ca_Cds-CsH;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (5380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2010, - label = "Ca_Cds-CsH;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (861, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2011, - label = "Ca_Cds-CsH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (20200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2012, - label = "Ca_Cds-CsH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (4560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2013, - label = "Ca_Cds-CsH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (1160, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2014, - label = "Ca_Cds-CsH;CdsJ-H", - kinetics = ArrheniusEP( - A = (30600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2015, - label = "Ca_Cds-CsH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (16200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2016, - label = "Ca_Cds-CsH;CbJ", - kinetics = ArrheniusEP( - A = (48300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2017, - label = "Ca_Cds-CsCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (57300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2018, - label = "Ca_Cds-CsCs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (5820, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2019, - label = "Ca_Cds-CsCs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (4670, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2020, - label = "Ca_Cds-CsCs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (3460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2021, - label = "Ca_Cds-CsCs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (60500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2022, - label = "Ca_Cds-CsCs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (10500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2023, - label = "Ca_Cds-CsCs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (1360, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2024, - label = "Ca_Cds-CsCs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (21200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2025, - label = "Ca_Cds-CsCs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (7250, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2026, - label = "Ca_Cds-CsCs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (28000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2027, - label = "Ca_Cds-CsCs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (6890, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2028, - label = "Ca_Cds-CsCs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (1100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2029, - label = "Ca_Cds-CsCs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (25900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2030, - label = "Ca_Cds-CsCs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (5840, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2031, - label = "Ca_Cds-CsCs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (1490, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2032, - label = "Ca_Cds-CsCs;CdsJ-H", - kinetics = ArrheniusEP( - A = (39200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2033, - label = "Ca_Cds-CsCs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (20800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2034, - label = "Ca_Cds-CsCs;CbJ", - kinetics = ArrheniusEP( - A = (61900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2035, - label = "Ct-H_Ct-H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (66900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2036, - label = "Ct-H_Ct-H;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (6800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2037, - label = "Ct-H_Ct-H;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (5450, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2038, - label = "Ct-H_Ct-H;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (4040, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2039, - label = "Ct-H_Ct-H;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (70600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2040, - label = "Ct-H_Ct-H;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (12300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2041, - label = "Ct-H_Ct-H;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (1590, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2042, - label = "Ct-H_Ct-H;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (24800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2043, - label = "Ct-H_Ct-H;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (8470, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2044, - label = "Ct-H_Ct-H;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (32800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2045, - label = "Ct-H_Ct-H;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (8060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2046, - label = "Ct-H_Ct-H;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (1290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2047, - label = "Ct-H_Ct-H;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (30300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2048, - label = "Ct-H_Ct-H;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (6830, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2049, - label = "Ct-H_Ct-H;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (1740, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2050, - label = "Ct-H_Ct-H;CdsJ-H", - kinetics = ArrheniusEP( - A = (45800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2051, - label = "Ct-H_Ct-H;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (24300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2052, - label = "Ct-H_Ct-H;CbJ", - kinetics = ArrheniusEP( - A = (72300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2053, - label = "Ct-H_Ct-Cs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (178000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2054, - label = "Ct-H_Ct-Cs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (18100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2055, - label = "Ct-H_Ct-Cs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (14500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2056, - label = "Ct-H_Ct-Cs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (10700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2057, - label = "Ct-H_Ct-Cs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (188000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2058, - label = "Ct-H_Ct-Cs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (32700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2059, - label = "Ct-H_Ct-Cs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (4220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2060, - label = "Ct-H_Ct-Cs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (65900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2061, - label = "Ct-H_Ct-Cs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (22500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (17.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2062, - label = "Ct-H_Ct-Cs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (87000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2063, - label = "Ct-H_Ct-Cs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (21400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2064, - label = "Ct-H_Ct-Cs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (3420, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2065, - label = "Ct-H_Ct-Cs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (80400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2066, - label = "Ct-H_Ct-Cs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (18100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2067, - label = "Ct-H_Ct-Cs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (4620, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2068, - label = "Ct-H_Ct-Cs;CdsJ-H", - kinetics = ArrheniusEP( - A = (122000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2069, - label = "Ct-H_Ct-Cs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (64500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2070, - label = "Ct-H_Ct-Cs;CbJ", - kinetics = ArrheniusEP( - A = (192000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2071, - label = "Ct-H_Ct-Cd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (21700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2072, - label = "Ct-H_Ct-Cd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2210, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2073, - label = "Ct-H_Ct-Cd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2074, - label = "Ct-H_Ct-Cd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (1310, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2075, - label = "Ct-H_Ct-Cd;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (22900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2076, - label = "Ct-H_Ct-Cd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (4000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2077, - label = "Ct-H_Ct-Cd;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (517, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2078, - label = "Ct-H_Ct-Cd;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (8060, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2079, - label = "Ct-H_Ct-Cd;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (2750, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2080, - label = "Ct-H_Ct-Cd;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (10600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2081, - label = "Ct-H_Ct-Cd;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (2620, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2082, - label = "Ct-H_Ct-Cd;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (419, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2083, - label = "Ct-H_Ct-Cd;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (9830, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2084, - label = "Ct-H_Ct-Cd;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2085, - label = "Ct-H_Ct-Cd;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (566, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2086, - label = "Ct-H_Ct-Cd;CdsJ-H", - kinetics = ArrheniusEP( - A = (14900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2087, - label = "Ct-H_Ct-Cd;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (7890, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2088, - label = "Ct-H_Ct-Cd;CbJ", - kinetics = ArrheniusEP( - A = (23500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2089, - label = "Ct-H_Ct-Ct;CsJ-HHH", - kinetics = ArrheniusEP( - A = (289000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2090, - label = "Ct-H_Ct-Ct;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (29300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2091, - label = "Ct-H_Ct-Ct;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (23500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2092, - label = "Ct-H_Ct-Ct;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (17400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2093, - label = "Ct-H_Ct-Ct;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (305000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2094, - label = "Ct-H_Ct-Ct;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (53100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2095, - label = "Ct-H_Ct-Ct;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (6860, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2096, - label = "Ct-H_Ct-Ct;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (107000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2097, - label = "Ct-H_Ct-Ct;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (36500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2098, - label = "Ct-H_Ct-Ct;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (141000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2099, - label = "Ct-H_Ct-Ct;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (34700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2100, - label = "Ct-H_Ct-Ct;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (5560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2101, - label = "Ct-H_Ct-Ct;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (131000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2102, - label = "Ct-H_Ct-Ct;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (29400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2103, - label = "Ct-H_Ct-Ct;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (7510, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2104, - label = "Ct-H_Ct-Ct;CdsJ-H", - kinetics = ArrheniusEP( - A = (197000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2105, - label = "Ct-H_Ct-Ct;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (105000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2106, - label = "Ct-H_Ct-Ct;CbJ", - kinetics = ArrheniusEP( - A = (312000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-2.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2107, - label = "Ct-Cs_Ct-H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (138000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2108, - label = "Ct-Cs_Ct-H;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (14000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2109, - label = "Ct-Cs_Ct-H;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (11300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2110, - label = "Ct-Cs_Ct-H;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (8350, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2111, - label = "Ct-Cs_Ct-H;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (146000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2112, - label = "Ct-Cs_Ct-H;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (25400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2113, - label = "Ct-Cs_Ct-H;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (3290, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2114, - label = "Ct-Cs_Ct-H;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (51300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2115, - label = "Ct-Cs_Ct-H;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (17500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2116, - label = "Ct-Cs_Ct-H;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (67700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2117, - label = "Ct-Cs_Ct-H;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (16600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2118, - label = "Ct-Cs_Ct-H;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (2660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2119, - label = "Ct-Cs_Ct-H;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (62600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2120, - label = "Ct-Cs_Ct-H;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (14100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2121, - label = "Ct-Cs_Ct-H;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (3600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2122, - label = "Ct-Cs_Ct-H;CdsJ-H", - kinetics = ArrheniusEP( - A = (94600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2123, - label = "Ct-Cs_Ct-H;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (50200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2124, - label = "Ct-Cs_Ct-H;CbJ", - kinetics = ArrheniusEP( - A = (150000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2125, - label = "Ct-Cs_Ct-Cs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (367000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2126, - label = "Ct-Cs_Ct-Cs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (37300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2127, - label = "Ct-Cs_Ct-Cs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (29900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2128, - label = "Ct-Cs_Ct-Cs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (22200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2129, - label = "Ct-Cs_Ct-Cs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (388000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2130, - label = "Ct-Cs_Ct-Cs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (67500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.28, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2131, - label = "Ct-Cs_Ct-Cs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (8730, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2132, - label = "Ct-Cs_Ct-Cs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (136000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (20.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2133, - label = "Ct-Cs_Ct-Cs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (46500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2134, - label = "Ct-Cs_Ct-Cs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (180000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2135, - label = "Ct-Cs_Ct-Cs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (44200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2136, - label = "Ct-Cs_Ct-Cs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (7070, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2137, - label = "Ct-Cs_Ct-Cs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (166000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2138, - label = "Ct-Cs_Ct-Cs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (37500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2139, - label = "Ct-Cs_Ct-Cs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (9560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2140, - label = "Ct-Cs_Ct-Cs;CdsJ-H", - kinetics = ArrheniusEP( - A = (251000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2141, - label = "Ct-Cs_Ct-Cs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (133000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2142, - label = "Ct-Cs_Ct-Cs;CbJ", - kinetics = ArrheniusEP( - A = (397000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2143, - label = "Ct-Cs_Ct-Cd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (44900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2144, - label = "Ct-Cs_Ct-Cd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (4560, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2145, - label = "Ct-Cs_Ct-Cd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (3660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2146, - label = "Ct-Cs_Ct-Cd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (2710, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2147, - label = "Ct-Cs_Ct-Cd;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (47400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2148, - label = "Ct-Cs_Ct-Cd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (8260, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2149, - label = "Ct-Cs_Ct-Cd;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (1070, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2150, - label = "Ct-Cs_Ct-Cd;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (16700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2151, - label = "Ct-Cs_Ct-Cd;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (5680, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2152, - label = "Ct-Cs_Ct-Cd;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (22000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2153, - label = "Ct-Cs_Ct-Cd;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (5410, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2154, - label = "Ct-Cs_Ct-Cd;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (865, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2155, - label = "Ct-Cs_Ct-Cd;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (20300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2156, - label = "Ct-Cs_Ct-Cd;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (4580, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2157, - label = "Ct-Cs_Ct-Cd;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (1170, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2158, - label = "Ct-Cs_Ct-Cd;CdsJ-H", - kinetics = ArrheniusEP( - A = (30700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2159, - label = "Ct-Cs_Ct-Cd;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (16300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2160, - label = "Ct-Cs_Ct-Cd;CbJ", - kinetics = ArrheniusEP( - A = (48600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2161, - label = "Ct-Cs_Ct-Ct;CsJ-HHH", - kinetics = ArrheniusEP( - A = (597000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2162, - label = "Ct-Cs_Ct-Ct;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (60600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2163, - label = "Ct-Cs_Ct-Ct;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (48600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2164, - label = "Ct-Cs_Ct-Ct;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (36000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2165, - label = "Ct-Cs_Ct-Ct;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (630000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2166, - label = "Ct-Cs_Ct-Ct;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (110000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2167, - label = "Ct-Cs_Ct-Ct;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (14200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2168, - label = "Ct-Cs_Ct-Ct;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (221000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2169, - label = "Ct-Cs_Ct-Ct;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (75500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2170, - label = "Ct-Cs_Ct-Ct;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (292000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2171, - label = "Ct-Cs_Ct-Ct;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (71800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2172, - label = "Ct-Cs_Ct-Ct;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (11500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2173, - label = "Ct-Cs_Ct-Ct;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (270000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2174, - label = "Ct-Cs_Ct-Ct;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (60800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2175, - label = "Ct-Cs_Ct-Ct;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (15500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2176, - label = "Ct-Cs_Ct-Ct;CdsJ-H", - kinetics = ArrheniusEP( - A = (408000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2177, - label = "Ct-Cs_Ct-Ct;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (216000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2178, - label = "Ct-Cs_Ct-Ct;CbJ", - kinetics = ArrheniusEP( - A = (645000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2179, - label = "Ct-Cd_Ct-H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (36900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2180, - label = "Ct-Cd_Ct-H;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (3750, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2181, - label = "Ct-Cd_Ct-H;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (3010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2182, - label = "Ct-Cd_Ct-H;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (2230, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2183, - label = "Ct-Cd_Ct-H;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (39000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2184, - label = "Ct-Cd_Ct-H;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (6790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2185, - label = "Ct-Cd_Ct-H;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (878, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2186, - label = "Ct-Cd_Ct-H;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (13700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2187, - label = "Ct-Cd_Ct-H;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (4670, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2188, - label = "Ct-Cd_Ct-H;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (18100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2189, - label = "Ct-Cd_Ct-H;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (4440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2190, - label = "Ct-Cd_Ct-H;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (711, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2191, - label = "Ct-Cd_Ct-H;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (16700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2192, - label = "Ct-Cd_Ct-H;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (3770, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2193, - label = "Ct-Cd_Ct-H;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (961, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2194, - label = "Ct-Cd_Ct-H;CdsJ-H", - kinetics = ArrheniusEP( - A = (25300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2195, - label = "Ct-Cd_Ct-H;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (13400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2196, - label = "Ct-Cd_Ct-H;CbJ", - kinetics = ArrheniusEP( - A = (39900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2197, - label = "Ct-Cd_Ct-Cs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (98100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2198, - label = "Ct-Cd_Ct-Cs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (9960, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2199, - label = "Ct-Cd_Ct-Cs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (7990, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2200, - label = "Ct-Cd_Ct-Cs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (5920, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2201, - label = "Ct-Cd_Ct-Cs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (103000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2202, - label = "Ct-Cd_Ct-Cs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (18000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2203, - label = "Ct-Cd_Ct-Cs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (2330, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2204, - label = "Ct-Cd_Ct-Cs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (36300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2205, - label = "Ct-Cd_Ct-Cs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (12400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2206, - label = "Ct-Cd_Ct-Cs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (48000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2207, - label = "Ct-Cd_Ct-Cs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (11800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2208, - label = "Ct-Cd_Ct-Cs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (1890, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2209, - label = "Ct-Cd_Ct-Cs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (44400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2210, - label = "Ct-Cd_Ct-Cs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (10000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2211, - label = "Ct-Cd_Ct-Cs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (2550, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2212, - label = "Ct-Cd_Ct-Cs;CdsJ-H", - kinetics = ArrheniusEP( - A = (67100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2213, - label = "Ct-Cd_Ct-Cs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (35600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2214, - label = "Ct-Cd_Ct-Cs;CbJ", - kinetics = ArrheniusEP( - A = (106000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2215, - label = "Ct-Cd_Ct-Cd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (12000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2216, - label = "Ct-Cd_Ct-Cd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2217, - label = "Ct-Cd_Ct-Cd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (977, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2218, - label = "Ct-Cd_Ct-Cd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (724, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2219, - label = "Ct-Cd_Ct-Cd;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (12700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2220, - label = "Ct-Cd_Ct-Cd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2221, - label = "Ct-Cd_Ct-Cd;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (285, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2222, - label = "Ct-Cd_Ct-Cd;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (4450, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2223, - label = "Ct-Cd_Ct-Cd;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (1520, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2224, - label = "Ct-Cd_Ct-Cd;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (5870, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2225, - label = "Ct-Cd_Ct-Cd;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (1440, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2226, - label = "Ct-Cd_Ct-Cd;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (231, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2227, - label = "Ct-Cd_Ct-Cd;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (5430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2228, - label = "Ct-Cd_Ct-Cd;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1220, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2229, - label = "Ct-Cd_Ct-Cd;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (312, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2230, - label = "Ct-Cd_Ct-Cd;CdsJ-H", - kinetics = ArrheniusEP( - A = (8210, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2231, - label = "Ct-Cd_Ct-Cd;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (4350, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2232, - label = "Ct-Cd_Ct-Cd;CbJ", - kinetics = ArrheniusEP( - A = (13000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2233, - label = "Ct-Cd_Ct-Ct;CsJ-HHH", - kinetics = ArrheniusEP( - A = (159000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2234, - label = "Ct-Cd_Ct-Ct;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (16200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2235, - label = "Ct-Cd_Ct-Ct;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (13000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2236, - label = "Ct-Cd_Ct-Ct;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (9610, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2237, - label = "Ct-Cd_Ct-Ct;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (168000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2238, - label = "Ct-Cd_Ct-Ct;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (29300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2239, - label = "Ct-Cd_Ct-Ct;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (3790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2240, - label = "Ct-Cd_Ct-Ct;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (59000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2241, - label = "Ct-Cd_Ct-Ct;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (20200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2242, - label = "Ct-Cd_Ct-Ct;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (77900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2243, - label = "Ct-Cd_Ct-Ct;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (19200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2244, - label = "Ct-Cd_Ct-Ct;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (3070, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2245, - label = "Ct-Cd_Ct-Ct;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (72000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2246, - label = "Ct-Cd_Ct-Ct;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (16200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2247, - label = "Ct-Cd_Ct-Ct;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (4140, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2248, - label = "Ct-Cd_Ct-Ct;CdsJ-H", - kinetics = ArrheniusEP( - A = (109000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2249, - label = "Ct-Cd_Ct-Ct;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (57800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2250, - label = "Ct-Cd_Ct-Ct;CbJ", - kinetics = ArrheniusEP( - A = (172000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2251, - label = "Ct-Ct_Ct-H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (102000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2252, - label = "Ct-Ct_Ct-H;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (10400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2253, - label = "Ct-Ct_Ct-H;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (8340, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (6.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2254, - label = "Ct-Ct_Ct-H;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (6180, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2255, - label = "Ct-Ct_Ct-H;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (108000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2256, - label = "Ct-Ct_Ct-H;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (18800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2257, - label = "Ct-Ct_Ct-H;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (2430, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2258, - label = "Ct-Ct_Ct-H;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (37900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2259, - label = "Ct-Ct_Ct-H;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (13000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (18.98, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2260, - label = "Ct-Ct_Ct-H;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (50100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2261, - label = "Ct-Ct_Ct-H;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (12300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2262, - label = "Ct-Ct_Ct-H;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (1970, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2263, - label = "Ct-Ct_Ct-H;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (46300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2264, - label = "Ct-Ct_Ct-H;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (10400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2265, - label = "Ct-Ct_Ct-H;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (2660, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2266, - label = "Ct-Ct_Ct-H;CdsJ-H", - kinetics = ArrheniusEP( - A = (70000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2267, - label = "Ct-Ct_Ct-H;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (37100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2268, - label = "Ct-Ct_Ct-H;CbJ", - kinetics = ArrheniusEP( - A = (111000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2269, - label = "Ct-Ct_Ct-Cs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (272000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2270, - label = "Ct-Ct_Ct-Cs;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (27600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2271, - label = "Ct-Ct_Ct-Cs;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (22100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2272, - label = "Ct-Ct_Ct-Cs;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (16400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2273, - label = "Ct-Ct_Ct-Cs;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (287000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2274, - label = "Ct-Ct_Ct-Cs;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (50000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (14.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2275, - label = "Ct-Ct_Ct-Cs;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (6460, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (13.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2276, - label = "Ct-Ct_Ct-Cs;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (101000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2277, - label = "Ct-Ct_Ct-Cs;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (34400, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (19.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2278, - label = "Ct-Ct_Ct-Cs;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (133000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2279, - label = "Ct-Ct_Ct-Cs;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (32700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2280, - label = "Ct-Ct_Ct-Cs;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (5230, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2281, - label = "Ct-Ct_Ct-Cs;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (123000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2282, - label = "Ct-Ct_Ct-Cs;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (27700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (12.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2283, - label = "Ct-Ct_Ct-Cs;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (7070, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2284, - label = "Ct-Ct_Ct-Cs;CdsJ-H", - kinetics = ArrheniusEP( - A = (186000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2285, - label = "Ct-Ct_Ct-Cs;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (98600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2286, - label = "Ct-Ct_Ct-Cs;CbJ", - kinetics = ArrheniusEP( - A = (294000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2287, - label = "Ct-Ct_Ct-Cd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (33300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (5.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2288, - label = "Ct-Ct_Ct-Cd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (3380, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2289, - label = "Ct-Ct_Ct-Cd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (2710, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2290, - label = "Ct-Ct_Ct-Cd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (2010, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (2.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2291, - label = "Ct-Ct_Ct-Cd;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (35100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2292, - label = "Ct-Ct_Ct-Cd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (6110, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2293, - label = "Ct-Ct_Ct-Cd;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (790, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.59, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2294, - label = "Ct-Ct_Ct-Cd;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (12300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2295, - label = "Ct-Ct_Ct-Cd;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (4210, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (16.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2296, - label = "Ct-Ct_Ct-Cd;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (16300, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2297, - label = "Ct-Ct_Ct-Cd;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (4000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2298, - label = "Ct-Ct_Ct-Cd;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (640, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2299, - label = "Ct-Ct_Ct-Cd;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (15000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (9.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2300, - label = "Ct-Ct_Ct-Cd;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (3390, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2301, - label = "Ct-Ct_Ct-Cd;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (865, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2302, - label = "Ct-Ct_Ct-Cd;CdsJ-H", - kinetics = ArrheniusEP( - A = (22700, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2303, - label = "Ct-Ct_Ct-Cd;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (12100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2304, - label = "Ct-Ct_Ct-Cd;CbJ", - kinetics = ArrheniusEP( - A = (35900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2305, - label = "Ct-Ct_Ct-Ct;CsJ-HHH", - kinetics = ArrheniusEP( - A = (441000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2306, - label = "Ct-Ct_Ct-Ct;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (44800, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2307, - label = "Ct-Ct_Ct-Ct;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (36000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (3.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2308, - label = "Ct-Ct_Ct-Ct;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (26600, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2309, - label = "Ct-Ct_Ct-Ct;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (466000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2310, - label = "Ct-Ct_Ct-Ct;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (81200, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2311, - label = "Ct-Ct_Ct-Ct;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (10500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (10.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2312, - label = "Ct-Ct_Ct-Ct;CsJ-CdCdH", - kinetics = ArrheniusEP( - A = (164000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2313, - label = "Ct-Ct_Ct-Ct;CsJ-CdCdCs", - kinetics = ArrheniusEP( - A = (55900, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (15.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2314, - label = "Ct-Ct_Ct-Ct;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (216000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2315, - label = "Ct-Ct_Ct-Ct;CsJ-CbCsH", - kinetics = ArrheniusEP( - A = (53100, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2316, - label = "Ct-Ct_Ct-Ct;CsJ-CbCsCs", - kinetics = ArrheniusEP( - A = (8500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.68, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2317, - label = "Ct-Ct_Ct-Ct;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (200000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2318, - label = "Ct-Ct_Ct-Ct;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (45000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2319, - label = "Ct-Ct_Ct-Ct;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (11500, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (7.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2320, - label = "Ct-Ct_Ct-Ct;CdsJ-H", - kinetics = ArrheniusEP( - A = (302000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (1.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2321, - label = "Ct-Ct_Ct-Ct;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (160000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (0.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2322, - label = "Ct-Ct_Ct-Ct;CbJ", - kinetics = ArrheniusEP( - A = (477000, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (-1.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2323, - label = "Cds-HH_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (2.31e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2324, - label = "Cds-HH_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (2.48e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2325, - label = "Cds-HH_Cds-CsCs;HJ", - kinetics = ArrheniusEP( - A = (2.88e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (-0.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2326, - label = "Cds-HH_Cds-CdH;HJ", - kinetics = ArrheniusEP( - A = (2.31e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (-0.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2327, - label = "Cds-HH_Cds-CdCs;HJ", - kinetics = ArrheniusEP( - A = (2.58e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (-0.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2328, - label = "Cds-HH_Cds-CdCd;HJ", - kinetics = ArrheniusEP( - A = (2.48e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (-1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2329, - label = "Cds-HH_Cds-CtH;HJ", - kinetics = ArrheniusEP( - A = (2.23e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (-0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2330, - label = "Cds-HH_Cds-CtCs;HJ", - kinetics = ArrheniusEP( - A = (2.56e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (-0.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2331, - label = "Cds-HH_Cds-CdCt;HJ", - kinetics = ArrheniusEP( - A = (7.57e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (-1.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2332, - label = "Cds-HH_Cds-CtCt;HJ", - kinetics = ArrheniusEP( - A = (2.25e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (-0.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2333, - label = "Cds-HH_Cds-CbH;HJ", - kinetics = ArrheniusEP( - A = (6e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.55, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2334, - label = "Cds-HH_Cds-CbCs;HJ", - kinetics = ArrheniusEP( - A = (1.77e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2335, - label = "Cds-HH_Ca;HJ", - kinetics = ArrheniusEP( - A = (2.09e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2336, - label = "Cds-CsH_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (1.36e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2337, - label = "Cds-CsH_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (1.46e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2338, - label = "Cds-CsH_Cds-CsCs;HJ", - kinetics = ArrheniusEP( - A = (1.69e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2339, - label = "Cds-CsH_Cds-CdH;HJ", - kinetics = ArrheniusEP( - A = (1.35e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2340, - label = "Cds-CsH_Cds-CdCs;HJ", - kinetics = ArrheniusEP( - A = (1.52e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2341, - label = "Cds-CsH_Cds-CdCd;HJ", - kinetics = ArrheniusEP( - A = (1.46e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (-0.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2342, - label = "Cds-CsH_Cds-CtH;HJ", - kinetics = ArrheniusEP( - A = (1.31e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2343, - label = "Cds-CsH_Cds-CtCs;HJ", - kinetics = ArrheniusEP( - A = (1.5e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2344, - label = "Cds-CsH_Cds-CdCt;HJ", - kinetics = ArrheniusEP( - A = (4.44e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (-0.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2345, - label = "Cds-CsH_Cds-CtCt;HJ", - kinetics = ArrheniusEP( - A = (1.32e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2346, - label = "Cds-CsH_Cds-CbH;HJ", - kinetics = ArrheniusEP( - A = (3.52e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2347, - label = "Cds-CsH_Cds-CbCs;HJ", - kinetics = ArrheniusEP( - A = (1.04e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2348, - label = "Cds-CsH_Ca;HJ", - kinetics = ArrheniusEP( - A = (1.23e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2349, - label = "Cds-CsCs_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (7.2e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2350, - label = "Cds-CsCs_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (7.72e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2351, - label = "Cds-CsCs_Cds-CsCs;HJ", - kinetics = ArrheniusEP( - A = (8.96e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.65, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2352, - label = "Cds-CsCs_Cds-CdH;HJ", - kinetics = ArrheniusEP( - A = (7.17e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2353, - label = "Cds-CsCs_Cds-CdCs;HJ", - kinetics = ArrheniusEP( - A = (8.03e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2354, - label = "Cds-CsCs_Cds-CdCd;HJ", - kinetics = ArrheniusEP( - A = (7.71e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2355, - label = "Cds-CsCs_Cds-CtH;HJ", - kinetics = ArrheniusEP( - A = (6.92e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2356, - label = "Cds-CsCs_Cds-CtCs;HJ", - kinetics = ArrheniusEP( - A = (7.96e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2357, - label = "Cds-CsCs_Cds-CdCt;HJ", - kinetics = ArrheniusEP( - A = (2.35e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2358, - label = "Cds-CsCs_Cds-CtCt;HJ", - kinetics = ArrheniusEP( - A = (6.98e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2359, - label = "Cds-CsCs_Cds-CbH;HJ", - kinetics = ArrheniusEP( - A = (1.87e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2360, - label = "Cds-CsCs_Cds-CbCs;HJ", - kinetics = ArrheniusEP( - A = (5.5e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2361, - label = "Cds-CsCs_Ca;HJ", - kinetics = ArrheniusEP( - A = (6.51e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2362, - label = "Cds-CdH_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (1.62e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2363, - label = "Cds-CdH_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (1.74e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.91, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2364, - label = "Cds-CdH_Cds-CsCs;HJ", - kinetics = ArrheniusEP( - A = (2.02e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2365, - label = "Cds-CdH_Cds-CdH;HJ", - kinetics = ArrheniusEP( - A = (1.62e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.92, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2366, - label = "Cds-CdH_Cds-CdCs;HJ", - kinetics = ArrheniusEP( - A = (1.81e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2367, - label = "Cds-CdH_Cds-CdCd;HJ", - kinetics = ArrheniusEP( - A = (1.74e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (-0.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2368, - label = "Cds-CdH_Cds-CtH;HJ", - kinetics = ArrheniusEP( - A = (1.56e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2369, - label = "Cds-CdH_Cds-CtCs;HJ", - kinetics = ArrheniusEP( - A = (1.79e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2370, - label = "Cds-CdH_Cds-CdCt;HJ", - kinetics = ArrheniusEP( - A = (5.31e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2371, - label = "Cds-CdH_Cds-CtCt;HJ", - kinetics = ArrheniusEP( - A = (1.57e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2372, - label = "Cds-CdH_Cds-CbH;HJ", - kinetics = ArrheniusEP( - A = (4.2e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2373, - label = "Cds-CdH_Cds-CbCs;HJ", - kinetics = ArrheniusEP( - A = (1.24e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2374, - label = "Cds-CdH_Ca;HJ", - kinetics = ArrheniusEP( - A = (1.47e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2375, - label = "Cds-CdCs_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (1.04e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2376, - label = "Cds-CdCs_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (1.11e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2377, - label = "Cds-CdCs_Cds-CsCs;HJ", - kinetics = ArrheniusEP( - A = (1.29e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2378, - label = "Cds-CdCs_Cds-CdH;HJ", - kinetics = ArrheniusEP( - A = (1.03e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.67, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2379, - label = "Cds-CdCs_Cds-CdCs;HJ", - kinetics = ArrheniusEP( - A = (1.16e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2380, - label = "Cds-CdCs_Cds-CdCd;HJ", - kinetics = ArrheniusEP( - A = (1.11e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2381, - label = "Cds-CdCs_Cds-CtH;HJ", - kinetics = ArrheniusEP( - A = (9.97e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2382, - label = "Cds-CdCs_Cds-CtCs;HJ", - kinetics = ArrheniusEP( - A = (1.15e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2383, - label = "Cds-CdCs_Cds-CdCt;HJ", - kinetics = ArrheniusEP( - A = (3.39e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.86, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2384, - label = "Cds-CdCs_Cds-CtCt;HJ", - kinetics = ArrheniusEP( - A = (1.01e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2385, - label = "Cds-CdCs_Cds-CbH;HJ", - kinetics = ArrheniusEP( - A = (2.69e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2386, - label = "Cds-CdCs_Cds-CbCs;HJ", - kinetics = ArrheniusEP( - A = (7.92e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2387, - label = "Cds-CdCs_Ca;HJ", - kinetics = ArrheniusEP( - A = (9.38e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2388, - label = "Cds-CdCd_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (1.35e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2389, - label = "Cds-CdCd_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (1.45e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2390, - label = "Cds-CdCd_Cds-CsCs;HJ", - kinetics = ArrheniusEP( - A = (1.68e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2391, - label = "Cds-CdCd_Cds-CdH;HJ", - kinetics = ArrheniusEP( - A = (1.34e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2392, - label = "Cds-CdCd_Cds-CdCs;HJ", - kinetics = ArrheniusEP( - A = (1.51e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2393, - label = "Cds-CdCd_Cds-CdCd;HJ", - kinetics = ArrheniusEP( - A = (1.45e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2394, - label = "Cds-CdCd_Cds-CtH;HJ", - kinetics = ArrheniusEP( - A = (1.3e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2395, - label = "Cds-CdCd_Cds-CtCs;HJ", - kinetics = ArrheniusEP( - A = (1.49e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2396, - label = "Cds-CdCd_Cds-CdCt;HJ", - kinetics = ArrheniusEP( - A = (4.41e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2397, - label = "Cds-CdCd_Cds-CtCt;HJ", - kinetics = ArrheniusEP( - A = (1.31e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2398, - label = "Cds-CdCd_Cds-CbH;HJ", - kinetics = ArrheniusEP( - A = (3.5e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.33, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2399, - label = "Cds-CdCd_Cds-CbCs;HJ", - kinetics = ArrheniusEP( - A = (1.03e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2400, - label = "Cds-CdCd_Ca;HJ", - kinetics = ArrheniusEP( - A = (1.22e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2401, - label = "Cds-CtH_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (1.49e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2402, - label = "Cds-CtH_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (1.6e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2403, - label = "Cds-CtH_Cds-CsCs;HJ", - kinetics = ArrheniusEP( - A = (1.85e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2404, - label = "Cds-CtH_Cds-CdH;HJ", - kinetics = ArrheniusEP( - A = (1.48e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2405, - label = "Cds-CtH_Cds-CdCs;HJ", - kinetics = ArrheniusEP( - A = (1.66e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2406, - label = "Cds-CtH_Cds-CdCd;HJ", - kinetics = ArrheniusEP( - A = (1.59e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.21, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2407, - label = "Cds-CtH_Cds-CtH;HJ", - kinetics = ArrheniusEP( - A = (1.43e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2408, - label = "Cds-CtH_Cds-CtCs;HJ", - kinetics = ArrheniusEP( - A = (1.65e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2409, - label = "Cds-CtH_Cds-CdCt;HJ", - kinetics = ArrheniusEP( - A = (4.87e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2410, - label = "Cds-CtH_Cds-CtCt;HJ", - kinetics = ArrheniusEP( - A = (1.44e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (0.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2411, - label = "Cds-CtH_Cds-CbH;HJ", - kinetics = ArrheniusEP( - A = (3.86e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2412, - label = "Cds-CtH_Cds-CbCs;HJ", - kinetics = ArrheniusEP( - A = (1.14e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2413, - label = "Cds-CtH_Ca;HJ", - kinetics = ArrheniusEP( - A = (1.35e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2414, - label = "Cds-CtCs_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (9.17e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.73, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2415, - label = "Cds-CtCs_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (9.84e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2416, - label = "Cds-CtCs_Cds-CsCs;HJ", - kinetics = ArrheniusEP( - A = (1.14e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.72, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2417, - label = "Cds-CtCs_Cds-CdH;HJ", - kinetics = ArrheniusEP( - A = (9.13e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.25, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2418, - label = "Cds-CtCs_Cds-CdCs;HJ", - kinetics = ArrheniusEP( - A = (1.02e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2419, - label = "Cds-CtCs_Cds-CdCd;HJ", - kinetics = ArrheniusEP( - A = (9.83e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2420, - label = "Cds-CtCs_Cds-CtH;HJ", - kinetics = ArrheniusEP( - A = (8.83e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2421, - label = "Cds-CtCs_Cds-CtCs;HJ", - kinetics = ArrheniusEP( - A = (1.01e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2422, - label = "Cds-CtCs_Cds-CdCt;HJ", - kinetics = ArrheniusEP( - A = (3e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2423, - label = "Cds-CtCs_Cds-CtCt;HJ", - kinetics = ArrheniusEP( - A = (8.9e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2424, - label = "Cds-CtCs_Cds-CbH;HJ", - kinetics = ArrheniusEP( - A = (2.38e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2425, - label = "Cds-CtCs_Cds-CbCs;HJ", - kinetics = ArrheniusEP( - A = (7.01e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2426, - label = "Cds-CtCs_Ca;HJ", - kinetics = ArrheniusEP( - A = (8.3e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2427, - label = "Cds-CdCt_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (1.36e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2428, - label = "Cds-CdCt_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (1.45e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2429, - label = "Cds-CdCt_Cds-CsCs;HJ", - kinetics = ArrheniusEP( - A = (1.69e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.29, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2430, - label = "Cds-CdCt_Cds-CdH;HJ", - kinetics = ArrheniusEP( - A = (1.35e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2431, - label = "Cds-CdCt_Cds-CdCs;HJ", - kinetics = ArrheniusEP( - A = (1.51e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.58, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2432, - label = "Cds-CdCt_Cds-CdCd;HJ", - kinetics = ArrheniusEP( - A = (1.45e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2433, - label = "Cds-CdCt_Cds-CtH;HJ", - kinetics = ArrheniusEP( - A = (1.3e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2434, - label = "Cds-CdCt_Cds-CtCs;HJ", - kinetics = ArrheniusEP( - A = (1.5e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2435, - label = "Cds-CdCt_Cds-CdCt;HJ", - kinetics = ArrheniusEP( - A = (4.43e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2436, - label = "Cds-CdCt_Cds-CtCt;HJ", - kinetics = ArrheniusEP( - A = (1.32e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.63, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2437, - label = "Cds-CdCt_Cds-CbH;HJ", - kinetics = ArrheniusEP( - A = (3.51e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2438, - label = "Cds-CdCt_Cds-CbCs;HJ", - kinetics = ArrheniusEP( - A = (1.04e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2439, - label = "Cds-CdCt_Ca;HJ", - kinetics = ArrheniusEP( - A = (1.23e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2440, - label = "Cds-CtCt_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (1.27e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2441, - label = "Cds-CtCt_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (1.36e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2442, - label = "Cds-CtCt_Cds-CsCs;HJ", - kinetics = ArrheniusEP( - A = (1.58e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2443, - label = "Cds-CtCt_Cds-CdH;HJ", - kinetics = ArrheniusEP( - A = (1.26e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2444, - label = "Cds-CtCt_Cds-CdCs;HJ", - kinetics = ArrheniusEP( - A = (1.41e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.18, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2445, - label = "Cds-CtCt_Cds-CdCd;HJ", - kinetics = ArrheniusEP( - A = (1.36e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2446, - label = "Cds-CtCt_Cds-CtH;HJ", - kinetics = ArrheniusEP( - A = (1.22e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2447, - label = "Cds-CtCt_Cds-CtCs;HJ", - kinetics = ArrheniusEP( - A = (1.4e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2448, - label = "Cds-CtCt_Cds-CdCt;HJ", - kinetics = ArrheniusEP( - A = (4.14e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2449, - label = "Cds-CtCt_Cds-CtCt;HJ", - kinetics = ArrheniusEP( - A = (1.23e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2450, - label = "Cds-CtCt_Cds-CbH;HJ", - kinetics = ArrheniusEP( - A = (3.28e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (5.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2451, - label = "Cds-CtCt_Cds-CbCs;HJ", - kinetics = ArrheniusEP( - A = (9.68e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.94, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2452, - label = "Cds-CtCt_Ca;HJ", - kinetics = ArrheniusEP( - A = (1.15e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (5.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2453, - label = "Cds-CbH_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (4.7e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.53, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2454, - label = "Cds-CbH_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (5.04e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2455, - label = "Cds-CbH_Cds-CsCs;HJ", - kinetics = ArrheniusEP( - A = (5.85e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2456, - label = "Cds-CbH_Cds-CdH;HJ", - kinetics = ArrheniusEP( - A = (4.68e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2457, - label = "Cds-CbH_Cds-CdCs;HJ", - kinetics = ArrheniusEP( - A = (5.24e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2458, - label = "Cds-CbH_Cds-CdCd;HJ", - kinetics = ArrheniusEP( - A = (5.03e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2459, - label = "Cds-CbH_Cds-CtH;HJ", - kinetics = ArrheniusEP( - A = (4.52e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2460, - label = "Cds-CbH_Cds-CtCs;HJ", - kinetics = ArrheniusEP( - A = (5.19e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.06, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2461, - label = "Cds-CbH_Cds-CdCt;HJ", - kinetics = ArrheniusEP( - A = (1.54e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.23, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2462, - label = "Cds-CbH_Cds-CtCt;HJ", - kinetics = ArrheniusEP( - A = (4.56e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.85, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2463, - label = "Cds-CbH_Cds-CbH;HJ", - kinetics = ArrheniusEP( - A = (1.22e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (5.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2464, - label = "Cds-CbH_Cds-CbCs;HJ", - kinetics = ArrheniusEP( - A = (3.59e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2465, - label = "Cds-CbH_Ca;HJ", - kinetics = ArrheniusEP( - A = (4.25e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2466, - label = "Cds-CbCs_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (6.73e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2467, - label = "Cds-CbCs_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (7.22e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.99, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2468, - label = "Cds-CbCs_Cds-CsCs;HJ", - kinetics = ArrheniusEP( - A = (8.37e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2469, - label = "Cds-CbCs_Cds-CdH;HJ", - kinetics = ArrheniusEP( - A = (6.7e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2470, - label = "Cds-CbCs_Cds-CdCs;HJ", - kinetics = ArrheniusEP( - A = (7.51e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.75, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2471, - label = "Cds-CbCs_Cds-CdCd;HJ", - kinetics = ArrheniusEP( - A = (7.21e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2472, - label = "Cds-CbCs_Cds-CtH;HJ", - kinetics = ArrheniusEP( - A = (6.48e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2473, - label = "Cds-CbCs_Cds-CtCs;HJ", - kinetics = ArrheniusEP( - A = (7.44e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2474, - label = "Cds-CbCs_Cds-CdCt;HJ", - kinetics = ArrheniusEP( - A = (2.2e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2475, - label = "Cds-CbCs_Cds-CtCt;HJ", - kinetics = ArrheniusEP( - A = (6.53e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2476, - label = "Cds-CbCs_Cds-CbH;HJ", - kinetics = ArrheniusEP( - A = (1.74e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (5.02, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2477, - label = "Cds-CbCs_Cds-CbCs;HJ", - kinetics = ArrheniusEP( - A = (5.14e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2478, - label = "Cds-CbCs_Ca;HJ", - kinetics = ArrheniusEP( - A = (6.09e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2479, - label = "Ct-H_Ct-H;HJ", - kinetics = ArrheniusEP( - A = (5.15e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2480, - label = "Ct-H_Ct-Cs;HJ", - kinetics = ArrheniusEP( - A = (1.5e+09, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2481, - label = "Ct-H_Ct-Cd;HJ", - kinetics = ArrheniusEP( - A = (5.7e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2482, - label = "Ct-H_Ct-Ct;HJ", - kinetics = ArrheniusEP( - A = (4.24e+09, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.48, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2483, - label = "Ct-Cs_Ct-H;HJ", - kinetics = ArrheniusEP( - A = (6.92e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2484, - label = "Ct-Cs_Ct-Cs;HJ", - kinetics = ArrheniusEP( - A = (2.02e+09, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2485, - label = "Ct-Cs_Ct-Cd;HJ", - kinetics = ArrheniusEP( - A = (7.66e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.93, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2486, - label = "Ct-Cs_Ct-Ct;HJ", - kinetics = ArrheniusEP( - A = (5.71e+09, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.77, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2487, - label = "Ct-Cd_Ct-H;HJ", - kinetics = ArrheniusEP( - A = (2.62e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2488, - label = "Ct-Cd_Ct-Cs;HJ", - kinetics = ArrheniusEP( - A = (7.63e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2489, - label = "Ct-Cd_Ct-Cd;HJ", - kinetics = ArrheniusEP( - A = (2.9e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2490, - label = "Ct-Cd_Ct-Ct;HJ", - kinetics = ArrheniusEP( - A = (2.16e+09, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.89, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2491, - label = "Ct-Ct_Ct-H;HJ", - kinetics = ArrheniusEP( - A = (8.37e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (4.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2492, - label = "Ct-Ct_Ct-Cs;HJ", - kinetics = ArrheniusEP( - A = (2.44e+09, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (5.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2493, - label = "Ct-Ct_Ct-Cd;HJ", - kinetics = ArrheniusEP( - A = (9.27e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.66, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2494, - label = "Ct-Ct_Ct-Ct;HJ", - kinetics = ArrheniusEP( - A = (6.9e+09, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2495, - label = "Ca_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (4.42e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.82, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2496, - label = "Ca_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (5.46e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (3.78, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2497, - label = "Ca_Cds-CsCs;HJ", - kinetics = ArrheniusEP( - A = (3.06e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (2.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2498, - label = "Cds-HH_Sd;HJ", - kinetics = ArrheniusEP( - A = (4.62e+08, 'cm^3/(mol*s)'), - n = 1.7, - alpha = 0, - E0 = (0.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2499, - label = "Cds-HH_Sd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (11500, 'cm^3/(mol*s)'), - n = 2.8, - alpha = 0, - E0 = (-0.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", -) - -entry( - index = 2500, - label = "Cds-HH_Sd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (557, 'cm^3/(mol*s)'), - n = 2.9, - alpha = 0, - E0 = (-2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", -) - -entry( - index = 2501, - label = "Cds-HH_Sd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (178, 'cm^3/(mol*s)'), - n = 2.9, - alpha = 0, - E0 = (-4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", -) - -entry( - index = 2502, - label = "Cds-HH_Sd;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (120, 'cm^3/(mol*s)'), - n = 3, - alpha = 0, - E0 = (-5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", -) - -entry( - index = 2511, - label = "Cds-HH_Sd;SsJ-H", - kinetics = ArrheniusEP( - A = (14600, 'cm^3/(mol*s)'), - n = 2.5, - alpha = 0, - E0 = (-1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2512, - label = "Cds-HH_Sd;SsJ-Cs", - kinetics = ArrheniusEP( - A = (858, 'cm^3/(mol*s)'), - n = 2.9, - alpha = 0, - E0 = (-0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2516, - label = "Cds-HH_Sd;SsJ-S2s", - kinetics = ArrheniusEP( - A = (31.9, 'cm^3/(mol*s)'), - n = 3, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2517, - label = "Cds-CsH_Sd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (871, 'cm^3/(mol*s)'), - n = 2.7, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2518, - label = "Cds-CsCs_Sd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (195, 'cm^3/(mol*s)'), - n = 2.6, - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2521, - label = "Sd_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (9.5e+08, 'cm^3/(mol*s)'), - n = 1.7, - alpha = 0, - E0 = (-0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2522, - label = "Sd_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (3760, 'cm^3/(mol*s)'), - n = 2.9, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2523, - label = "Sd_Cds-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (169, 'cm^3/(mol*s)'), - n = 3, - alpha = 0, - E0 = (-1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2524, - label = "Sd_Cds-HH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (64.4, 'cm^3/(mol*s)'), - n = 3, - alpha = 0, - E0 = (-2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2525, - label = "Sd_Cds-HH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (36.2, 'cm^3/(mol*s)'), - n = 3.1, - alpha = 0, - E0 = (-3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2534, - label = "Sd_Cds-HH;SsJ-H", - kinetics = ArrheniusEP( - A = (7220, 'cm^3/(mol*s)'), - n = 2.6, - alpha = 0, - E0 = (-6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2535, - label = "Sd_Cds-HH;SsJ-Cs", - kinetics = ArrheniusEP( - A = (382, 'cm^3/(mol*s)'), - n = 3, - alpha = 0, - E0 = (-3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2539, - label = "Sd_Cds-HH;SsJ-S2s", - kinetics = ArrheniusEP( - A = (13.4, 'cm^3/(mol*s)'), - n = 3.3, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2540, - label = "Sd_Cds-CsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (5360, 'cm^3/(mol*s)'), - n = 2.8, - alpha = 0, - E0 = (1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2541, - label = "Sd_Cds-CsCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (5290, 'cm^3/(mol*s)'), - n = 2.7, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2542, - label = "Sd_Cds-CdH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (1650, 'cm^3/(mol*s)'), - n = 3.2, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2543, - label = "Sd_Cds-CdCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (1680, 'cm^3/(mol*s)'), - n = 3.1, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2544, - label = "Cds-HH_Cds-HH;SsJ-H", - kinetics = ArrheniusEP( - A = (2490, 'cm^3/(mol*s)'), - n = 2.7, - alpha = 0, - E0 = (-0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2545, - label = "Cds-HH_Cds-HH;SsJ-Cs", - kinetics = ArrheniusEP( - A = (73.9, 'cm^3/(mol*s)'), - n = 3.1, - alpha = 0, - E0 = (1.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 2549, - label = "Cds-HH_Cds-HH;SsJ-S2s", - kinetics = ArrheniusEP( - A = (4.21, 'cm^3/(mol*s)'), - n = 3.3, - alpha = 0, - E0 = (7.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Aaron Vandeputte GAVs G3""", -) - -entry( - index = 3000, - label = "R_R;YJ", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", -) - -entry( - index = 3001, - label = "Cds-HH_Cds;HJ", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", -) - -entry( - index = 3002, - label = "Cds-CsH_Cds;HJ", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", -) - -entry( - index = 3003, - label = "Cds-CsCs_Cds;HJ", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", -) - -entry( - index = 3004, - label = "Cds-HH_Cds;CsJ", - kinetics = ArrheniusEP( - A = (8.5e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (7.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", -) - -entry( - index = 3005, - label = "Cds-CsH_Cds;CsJ", - kinetics = ArrheniusEP( - A = (8.5e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (10.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", -) - -entry( - index = 3006, - label = "Cds-CsCs_Cds;CsJ", - kinetics = ArrheniusEP( - A = (8.5e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (10.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", -) - -entry( - index = 3007, - label = "Cds-HH_Cds;O_rad/NonDe", - kinetics = ArrheniusEP( - A = (1e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (12.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", -) - -entry( - index = 3008, - label = "Cds-CsH_Cds;O_rad/NonDe", - kinetics = ArrheniusEP( - A = (1e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", -) - -entry( - index = 3009, - label = "Cds-CsCs_Cds;O_rad/NonDe", - kinetics = ArrheniusEP( - A = (1e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (7.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", -) - -entry( - index = 3010, - label = "Cds-HH_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (1.985e+09, 'cm^3/(mol*s)', '*|/', 2), - n = 1.28, - alpha = 0, - E0 = (1.29, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (1100, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [94] literature review.""", -) - -entry( - index = 3011, - label = "Cds-HH_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (1.655e+11, 'cm^3/(mol*s)', '*|/', 1.3), - n = 0, - alpha = 0, - E0 = (7.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [89] literature review.""", -) - -entry( - index = 3012, - label = "Cds-HH_Cds-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1990, 'cm^3/(mol*s)'), - n = 2.44, - alpha = 0, - E0 = (5.37, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Knyazev et al. [147]""", -) - -entry( - index = 3013, - label = "Cds-HH_Cds-HH;CsJ-OsHH", - kinetics = ArrheniusEP( - A = (2.41e+10, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (6.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [90] literature review.""", -) - -entry( - index = 3014, - label = "Cds-HH_Cds-HH;CdsJ-H", - kinetics = ArrheniusEP( - A = (1e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (2.01, 'kcal/mol'), - Tmin = (1260, 'K'), - Tmax = (1310, 'K'), - ), - rank = 10, - shortDesc = u"""Weissman and Benson [148] Estimated values.""", -) - -entry( - index = 3015, - label = "Cds-HH_Cds-HH;OJ_pri", - kinetics = ArrheniusEP( - A = (2.71e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [89] literature review.""", -) - -entry( - index = 3016, - label = "Cds-HH_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (1.3e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (1.56, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [149] experiments and limited review.""", -) - -entry( - index = 3017, - label = "Cds-HH_Cds-CsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (128000, 'cm^3/(mol*s)'), - n = 2.28, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Knyazev et al. [150]""", -) - -entry( - index = 3018, - label = "Cds-HH_Cds-CsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (1.69e+11, 'cm^3/(mol*s)', '*|/', 1.4), - n = 0, - alpha = 0, - E0 = (7.41, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] literature review.""", -) - -entry( - index = 3019, - label = "Cds-HH_Cds-CsH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (3.55e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (16.89, 'kcal/mol'), - Tmin = (762, 'K'), - Tmax = (811, 'K'), - ), - rank = 9, - shortDesc = u"""Barbe et al. [151] Data are estimated.""", -) - -entry( - index = 3020, - label = "Cds-HH_Cds-CsH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (3.07e+09, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - alpha = 0, - E0 = (5.88, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] literature review.""", -) - -entry( - index = 3021, - label = "Cds-HH_Cds-CdH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (3.155e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (7.49, 'kcal/mol'), - Tmin = (743, 'K'), - Tmax = (772, 'K'), - ), - rank = 10, - shortDesc = u"""Perrin et al. [152] Data are estimated.""", -) - -entry( - index = 3022, - label = "Cds-HH_Cds-CsCs;HJ", - kinetics = ArrheniusEP( - A = (6.21e+12, 'cm^3/(mol*s)'), - n = 0.25, - alpha = 0, - E0 = (1.46, 'kcal/mol'), - Tmin = (712, 'K'), - Tmax = (779, 'K'), - ), - rank = 9, - shortDesc = u"""Knyazev et al. [153]""", -) - -entry( - index = 3023, - label = "Cds-HH_Cds-CsCs;CsJ-HHH", - kinetics = ArrheniusEP( - A = (2.51e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (391, 'K'), - Tmax = (449, 'K'), - ), - rank = 9, - shortDesc = u"""Seres et al. [154] Data derived from fitting a complex mechanism.""", -) - -entry( - index = 3024, - label = "Cds-CsH_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (1.3e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (3.26, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [149] experiments and limited review.""", -) - -entry( - index = 3025, - label = "Cds-CsH_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (10000, 'cm^3/(mol*s)'), - n = 2.57, - alpha = 0, - E0 = (7.71, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Knyazev et al. [147]""", -) - -entry( - index = 3026, - label = "Cds-CsH_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (9.64e+10, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (8.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] literature review.""", -) - -entry( - index = 3027, - label = "Cds-CsCs_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (2.23e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (10.59, 'kcal/mol'), - Tmin = (560, 'K'), - Tmax = (650, 'K'), - ), - rank = 10, - shortDesc = u"""Slagle et al. [155] Data derived from detailed balance/reverse rate.""", -) - -entry( - index = 3028, - label = "Cds-HH_Ca;HJ", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (1.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", -) - -entry( - index = 3029, - label = "Cds-CsH_Ca;HJ", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", -) - -entry( - index = 3030, - label = "Cds-CsCs_Ca;HJ", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", -) - -entry( - index = 3031, - label = "Cds-HH_Ca;CsJ", - kinetics = ArrheniusEP( - A = (8.5e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (7.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", -) - -entry( - index = 3032, - label = "Cds-CsH_Ca;CsJ", - kinetics = ArrheniusEP( - A = (8.5e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (10.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", -) - -entry( - index = 3033, - label = "Cds-CsCs_Ca;CsJ", - kinetics = ArrheniusEP( - A = (8.5e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (10.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", -) - -entry( - index = 3034, - label = "Cds-HH_Ca;CsJ-HHH", - kinetics = ArrheniusEP( - A = (5.75e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (6.84, 'kcal/mol', '+|-', 0.2), - Tmin = (573, 'K'), - Tmax = (595, 'K'), - ), - rank = 10, - shortDesc = u"""Scherzer et al. [156] Data derived from fitting a complex mechanism.""", -) - -entry( - index = 3035, - label = "Ca_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (1.2e+11, 'cm^3/(mol*s)', '*|/', 2.5), - n = 0.69, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (350, 'K'), - Tmax = (1200, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang et al. [157]""", -) - -entry( - index = 3036, - label = "Ca_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (1.58e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (4.97, 'kcal/mol'), - Tmin = (996, 'K'), - Tmax = (1180, 'K'), - ), - rank = 10, - shortDesc = u"""Tsang [158] Data is estimated.""", -) - -entry( - index = 3037, - label = "CO_O;HJ", - kinetics = ArrheniusEP( - A = (1e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 18.""", -) - -entry( - index = 3038, - label = "CO_O;CsJ", - kinetics = ArrheniusEP( - A = (1e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] in his reaction type 18.""", -) - -entry( - index = 3039, - label = "CO_O;CO_pri_rad", - kinetics = ArrheniusEP( - A = (5.2e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (6.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Bozzelli et al. [144] based on CH3 addition to CO (Anastasi and Maw)""", -) - -entry( - index = 3040, - label = "CO_O;O_rad/OneDe", - kinetics = ArrheniusEP( - A = (1.3e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (7.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran esitmation [159] in DME oxidation modeling for ketohydroperoxide decomposition.""", -) - -entry( - index = 3041, - label = "CO-HH_O;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (7.94e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (6.7, 'kcal/mol', '+|-', 0.47), - Tmin = (333, 'K'), - Tmax = (363, 'K'), - ), - rank = 10, - shortDesc = u"""Knoll et al. [160] Data derived from fitting a complex mechanism.""", -) - -entry( - index = 3042, - label = "CO-CsCs_O;CsJ-HHH", - kinetics = ArrheniusEP( - A = (3.16e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (11.51, 'kcal/mol', '+|-', 1.15), - Tmin = (413, 'K'), - Tmax = (563, 'K'), - ), - rank = 5, - shortDesc = u"""Knoll et al. [161]""", -) - -entry( - index = 3043, - label = "Ct-H_Ct-H;HJ", - kinetics = ArrheniusEP( - A = (2.75e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (2.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""Warnatz [134] literature review.""", -) - -entry( - index = 3044, - label = "Ct-H_Ct-H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (1.875e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (7.77, 'kcal/mol'), - Tmin = (370, 'K'), - Tmax = (478, 'K'), - ), - rank = 9, - shortDesc = u"""E.W. Diau and M.C. Lin [162] RRK(M) extrapolation.""", -) - -entry( - index = 3045, - label = "Ct-H_Ct-H;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2.505e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (6.99, 'kcal/mol'), - Tmin = (373, 'K'), - Tmax = (473, 'K'), - ), - rank = 9, - shortDesc = u"""Kerr et al. [163] literature review.""", -) - -entry( - index = 3046, - label = "Ct-H_Ct-H;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (1.595e+10, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - alpha = 0, - E0 = (6.96, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [93] literature review.""", -) - -entry( - index = 3047, - label = "Ct-H_Ct-H;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (2.505e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (6.9, 'kcal/mol'), - Tmin = (363, 'K'), - Tmax = (577, 'K'), - ), - rank = 10, - shortDesc = u"""Kerr et al. [163] literature review.""", -) - -entry( - index = 3048, - label = "Ct-H_Ct-H;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (2.505e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (5.31, 'kcal/mol'), - Tmin = (373, 'K'), - Tmax = (493, 'K'), - ), - rank = 9, - shortDesc = u"""Dominguez et al. [164] Data derived from fitting a complex mechanism.""", -) - -entry( - index = 3049, - label = "Ct-H_Ct-H;CdsJ-H", - kinetics = ArrheniusEP( - A = (125500, 'cm^3/(mol*s)'), - n = 1.9, - alpha = 0, - E0 = (2.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Weissman et al. [121] Transition state theory.""", -) - -entry( - index = 3050, - label = "Ct-H_Ct-H;CdsJ-H", - kinetics = ArrheniusEP( - A = (3.155e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (4.9, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1300, 'K'), - ), - rank = 5, - shortDesc = u"""Duran et al. [165] Ab initio.""", -) - -entry( - index = 3051, - label = "Ct-H_Ct-H;CtJ_Ct", - kinetics = ArrheniusEP( - A = (5e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1300, 'K'), - ), - rank = 5, - shortDesc = u"""Duran et al. [165] Ab initio.""", -) - -entry( - index = 3052, - label = "Ct-H_Ct-H;OJ_pri", - kinetics = ArrheniusEP( - A = (6.05e+11, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - alpha = 0, - E0 = (0.46, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (1100, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [95] literature review.""", -) - -entry( - index = 3053, - label = "Ct-H_Ct-H;OJ_pri", - kinetics = ArrheniusEP( - A = (7.6e+07, 'cm^3/(mol*s)'), - n = 1.7, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (250, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""Miller et al. [166] Transition state theory.""", -) - -entry( - index = 3054, - label = "Ct-H_Ct-H;OJ_sec", - kinetics = ArrheniusEP( - A = (5.2e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Bozzelli et al. [144] based on CH3 addition to C2H2 (NIST)""", -) - -entry( - index = 3055, - label = "Cds-HH_Cds-HH;CdsJ=Cdd", - kinetics = ArrheniusEP( - A = (1.04, 'cm^3/(mol*s)'), - n = 3.05, - alpha = 0, - E0 = (13.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""A.G. Vandeputte, BMK/cbsb7 no 1D-HR (slow anyway)""", -) - -entry( - index = 3056, - label = "Ct-H_Ct-H;CdsJ=Cdd", - kinetics = ArrheniusEP( - A = (170000, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (13.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""A.G. Vandeputte, BMK/cbsb7 no 1D-HR (slow anyway)""", -) - -entry( - index = 3056, - label = "CO-NdH_O;OJ-O2s", - kinetics = ArrheniusEP( - A = (0.04245, 'cm^3/(mol*s)'), - n = 3.486, - alpha = 0, - E0 = (22.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), - rank = 10, -) - -entry( - index = 3057, - label = "CO-CsCs_O;OJ-O2s", - kinetics = ArrheniusEP( - A = (0.04245, 'cm^3/(mol*s)'), - n = 3.486, - alpha = 0, - E0 = (22.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), - rank = 10, -) - -entry( - index = 3058, - label = "CO-HH_O;OJ-O2s", - kinetics = ArrheniusEP( - A = (0.04245, 'cm^3/(mol*s)'), - n = 3.486, - alpha = 0, - E0 = (22.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), - rank = 10, -) - -entry( - index = 3059, - label = "CO-CsCs_O;OJ-O2s", - kinetics = ArrheniusEP( - A = (0.04245, 'cm^3/(mol*s)'), - n = 3.486, - alpha = 0, - E0 = (22.64, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1600, 'K'), - ), - rank = 10, -) - -entry( - index = 3060, - label = "Cds-HH_Cds-HH;OJ-O2s", - kinetics = ArrheniusEP( - A = (35.6, 'cm^3/(mol*s)'), - n = 3.22, - alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), - ), - rank = 4, - shortDesc = u"""pp, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 3061, - label = "Cds-HH_Cds-CsH;OJ-O2s", - kinetics = ArrheniusEP( - A = (791, 'cm^3/(mol*s)'), - n = 2.78, - alpha = 0, - E0 = (9.5, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), - ), - rank = 4, - shortDesc = u"""ps, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 3062, - label = "Cds-HH_Cds-CsCs;OJ-O2s", - kinetics = ArrheniusEP( - A = (1350, 'cm^3/(mol*s)'), - n = 2.67, - alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), - ), - rank = 4, - shortDesc = u"""pt, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 3063, - label = "Cds-CsH_Cds-HH;OJ-O2s", - kinetics = ArrheniusEP( - A = (10.6, 'cm^3/(mol*s)'), - n = 3.29, - alpha = 0, - E0 = (9.1, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), - ), - rank = 4, - shortDesc = u"""sp, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 3064, - label = "Cds-CsH_Cds-CsH;OJ-O2s", - kinetics = ArrheniusEP( - A = (46.2, 'cm^3/(mol*s)'), - n = 3.09, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), - ), - rank = 4, - shortDesc = u"""ss, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 3065, - label = "Cds-CsH_Cds-CsCs;OJ-O2s", - kinetics = ArrheniusEP( - A = (186, 'cm^3/(mol*s)'), - n = 2.95, - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), - ), - rank = 4, - shortDesc = u"""st, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 3066, - label = "Cds-CsCs_Cds-HH;OJ-O2s", - kinetics = ArrheniusEP( - A = (0.337, 'cm^3/(mol*s)'), - n = 3.67, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), - ), - rank = 4, - shortDesc = u"""tp, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 3067, - label = "Cds-CsCs_Cds-CsH;OJ-O2s", - kinetics = ArrheniusEP( - A = (0.172, 'cm^3/(mol*s)'), - n = 3.7, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), - ), - rank = 4, - shortDesc = u"""ts, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 3068, - label = "Cds-CsCs_Cds-CsCs;OJ-O2s", - kinetics = ArrheniusEP( - A = (1.69, 'cm^3/(mol*s)'), - n = 3.44, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (400, 'K'), - Tmax = (1100, 'K'), - ), - rank = 4, - shortDesc = u"""tt, CBS-QB3 calculations, with hindered rotor treatment.""", -) - -entry( - index = 3069, - label = "Cds-HH_Cds-CsH;OJ_pri", - kinetics = ArrheniusEP( - A = (320000, 'cm^3/(mol*s)'), - n = 2.03, - alpha = 0, - E0 = (-3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""propene+OH rate coefficient""", - longDesc = -u""" -Ref Ab Initio Kinetics for the Decomposition of Hydroxybutyl and Butoxy Radicals of n-Butanol,Zhang P.,Klippenstein S.K.,Law C.K. -The thermochemistry for the species is obtained from Mike's n-butanol paper dx.doi.org/10.1016/j.combustflame.2010.06.002 -Original rate is too high (~ factor of 10) replaced with propene+OH rate coefficient -""", -) - -entry( - index = 3070, - label = "Cds-HH_Cds-Cs\O2s/H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (532000, 'cm^3/(mol*s)'), - n = 1.85, - alpha = 0, - E0 = (5.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, -) - -entry( - index = 3071, - label = "Cds-HH_Cds-OsH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1071, 'cm^3/(mol*s)'), - n = 2.72, - alpha = 0, - E0 = (8.24, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, -) - -entry( - index = 3072, - label = "Cds-HH_Cds-CsH;CsJ-OsHH", - kinetics = ArrheniusEP( - A = (1.381e+06, 'cm^3/(mol*s)'), - n = 1.76, - alpha = 0, - E0 = (8.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, -) - -entry( - index = 3073, - label = "CO-HH_O;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (120.1, 'cm^3/(mol*s)'), - n = 2.8, - alpha = 0, - E0 = (1.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, -) - -entry( - index = 3074, - label = "CO-NdH_O;HJ", - kinetics = ArrheniusEP( - A = (9.6e+09, 'cm^3/(mol*s)'), - n = 0.935, - alpha = 0, - E0 = (4.17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, -) - -entry( - index = 3077, - label = "Cds-OsH_Sd;HJ", - kinetics = ArrheniusEP( - A = (2.79e+08, 'cm^3/(mol*s)'), - n = 1.63, - alpha = 0, - E0 = (2.71, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CCSD(T)-F12a/vtz-f12 1DHR""", -) - -entry( - index = 3078, - label = "Cds-OsH_Sd;CsJ-HHH", - kinetics = ArrheniusEP( - A = (23200, 'cm^3/(mol*s)'), - n = 2.35, - alpha = 0, - E0 = (5.49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CCSD(T)-F12a/vtz-F12 1DHR""", -) - -entry( - index = 3079, - label = "Cds-OsH_Sd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (1650, 'cm^3/(mol*s)'), - n = 2.54, - alpha = 0, - E0 = (3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CCSD(T)-F12a/vtz-F12 1dHR""", -) - -entry( - index = 3081, - label = "Sd_Cds-CsH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (169, 'cm^3/(mol*s)'), - n = 3, - alpha = 0, - E0 = (-1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""based on 2523""", -) - -entry( - index = 3082, - label = "Cds-CsH_Sd;HJ", - kinetics = ArrheniusEP( - A = (2.13e+09, 'cm^3/(mol*s)'), - n = 1.43, - alpha = 0, - E0 = (1.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", -) - -entry( - index = 3083, - label = "Cds-CsH_Sd;CsJ-SsCsH", - kinetics = ArrheniusEP( - A = (2.57, 'cm^3/(mol*s)'), - n = 3.04, - alpha = 0, - E0 = (-1.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", -) - -entry( - index = 3087, - label = "Sd_Cds-CsH;CsJ", - kinetics = ArrheniusEP( - A = (3.91e+06, 'cm^3/(mol*s)'), - n = 1.66, - alpha = 0, - E0 = (-0.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", -) - -entry( - index = 3088, - label = "C=S_O;HJ", - kinetics = ArrheniusEP( - A = (8.41e+09, 'cm^3/(mol*s)'), - n = 1.23, - alpha = 0, - E0 = (7.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CAC calc CCSD(T)-F12a/vtz-f12 1dhr""", -) - -entry( - index = 3089, - label = "C=S_O;CsJ", - kinetics = ArrheniusEP( - A = (8.04e+06, 'cm^3/(mol*s)'), - n = 1.68, - alpha = 0, - E0 = (12.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CAC calc CCSD(T)-F12a/vtz-f12 1dhr""", -) - -entry( - index = 3090, - label = "Cds-CsH_Sd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (2310, 'cm^3/(mol*s)'), - n = 2.56, - alpha = 0, - E0 = (0.54, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", -) - -entry( - index = 3091, - label = "Cds-CsH_Sd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (50.8, 'cm^3/(mol*s)'), - n = 2.9, - alpha = 0, - E0 = (-1.22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", -) - -entry( - index = 3092, - label = "Cds-CsH_Sd;SsJ-H", - kinetics = ArrheniusEP( - A = (1.18e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (-1.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (700, 'K'), - ), - rank = 9, - shortDesc = u"""AA calcs""", -) - -entry( - index = 3093, - label = "Cds-CsH_Sd;SsJ-H", - kinetics = ArrheniusEP( - A = (2.46e+14, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (2.93, 'kcal/mol'), - Tmin = (701, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""AA calcs""", -) - -entry( - index = 3094, - label = "Cds-SsH_Sd;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (1.95e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""AA calcs""", -) - -entry( - index = 3095, - label = "Cds-SsCs_Sd;HJ", - kinetics = ArrheniusEP( - A = (1.62e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (4.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""AA calcs""", -) - -entry( - index = 3096, - label = "Cdd-Sd_Sd;HJ", - kinetics = ArrheniusEP( - A = (5.02e+09, 'cm^3/(mol*s)'), - n = 1.34, - alpha = 0, - E0 = (6.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", -) - -entry( - index = 3097, - label = "Cdd-Sd_Sd;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (971000, 'cm^3/(mol*s)'), - n = 1.95, - alpha = 0, - E0 = (9.11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", -) - -entry( - index = 3098, - label = "Sd_Cds-OsCs;HJ", - kinetics = ArrheniusEP( - A = (5.54e+08, 'cm^3/(mol*s)'), - n = 1.24, - alpha = 0, - E0 = (-0.35, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", -) - -entry( - index = 3099, - label = "Cds-OsH_Cds-CsH;SsJ-H", - kinetics = ArrheniusEP( - A = (128000, 'cm^3/(mol*s)'), - n = 2.39, - alpha = 0, - E0 = (-3.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", -) - -entry( - index = 3100, - label = "Cds-HH_Cds-HH;O_atom_triplet", - kinetics = ArrheniusEP( - A = (4.42e+07, 'cm^3/(mol*s)'), - n = 1.55, - alpha = 0, - E0 = (-0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - -entry( - index = 3100, - label = "Cds-OsCs_Sd;HJ", - kinetics = ArrheniusEP( - A = (2.01e+09, 'cm^3/(mol*s)'), - n = 1.21, - alpha = 0, - E0 = (-1.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CAC calc CCSD(T)-F12a/vtz-F12 1dhr""", -) - -entry( - index = 3101, - label = "Cds-CsH_Cds-HH;O_atom_triplet", - kinetics = ArrheniusEP( - A = (4.17e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (-1.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - -entry( - index = 3101, - label = "Cds-SsH_Cds;SsJ-Cd", - kinetics = ArrheniusEP( - A = (9.46, 'cm^3/(mol*s)'), - n = 3.08, - alpha = 0, - E0 = (-6.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""CAC calc CBS-QB3, HO approx""", -) - -entry( - index = 3102, - label = "Cds-CsH_Sd;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (288, 'cm^3/(mol*s)'), - n = 2.55, - alpha = 0, - E0 = (5.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3, 1dhr""", -) - -entry( - index = 3102, - label = "Cds-HH_Cds-CsH;O_atom_triplet", - kinetics = ArrheniusEP( - A = (1.06e+08, 'cm^3/(mol*s)'), - n = 1.58, - alpha = 0, - E0 = (-2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - -entry( - index = 3103, - label = "Cds-HH_Cds-CsH;CsJ-CbHH", - kinetics = ArrheniusEP( - A = (53200, 'cm^3/(mol*s)'), - n = 2.1, - alpha = 0, - E0 = (10.01, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3, 1dhr""", -) - -entry( - index = 3103, - label = "Cds-HH_Cds-HH;O2b", - kinetics = ArrheniusEP( - A = (111, 'cm^3/(mol*s)'), - n = 2.9, - alpha = 0, - E0 = (31.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - -entry( - index = 3104, - label = "Cds-CsH_Cds-HH;O2b", - kinetics = ArrheniusEP( - A = (44.2, 'cm^3/(mol*s)'), - n = 3.08, - alpha = 0, - E0 = (30.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - -entry( - index = 3105, - label = "Cds-HH_Cds-CsH;O2b", - kinetics = ArrheniusEP( - A = (276, 'cm^3/(mol*s)'), - n = 2.78, - alpha = 0, - E0 = (29.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - -entry( - index = 3106, - label = "Cds-HH_Cds-CdH;O2b", - kinetics = ArrheniusEP( - A = (130, 'cm^3/(mol*s)'), - n = 3.01, - alpha = 0, - E0 = (23.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - -entry( - index = 3107, - label = "Cds-OJH_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (6.5e+06, 'cm^3/(mol*s)'), - n = 1.86, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - -entry( - index = 3108, - label = "Cds-OJH_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (1.08e+07, 'cm^3/(mol*s)'), - n = 1.84, - alpha = 0, - E0 = (7.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - -entry( - index = 3109, - label = "Cds-OJH_Cds-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (335, 'cm^3/(mol*s)'), - n = 2.68, - alpha = 0, - E0 = (9.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", -) - -entry( - index = 3113, - label = "Cds-HH_Cds-Cs\H3/H;HJ", - kinetics = ArrheniusEP( - A = (1.84e+09, 'cm^3/(mol*s)'), - n = 1.553, - alpha = 0, - E0 = (1.57, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CCSD(T)/cc-pVTZ""", -) - -entry( - index = 3114, - label = "Cds-CsH_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (1.17e+08, 'cm^3/(mol*s)'), - n = 1.68, - alpha = 0, - E0 = (2.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""CCSD(T)/cc-pVTZ""", -) - -entry( - index = 3115, - label = "Cds-HH_Cds-Cs\H3/H;CsJ-OsHH", - kinetics = ArrheniusEP( - A = (2550, 'cm^3/(mol*s)'), - n = 2.562, - alpha = 0, - E0 = (5.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""same as 3108""", -) - -entry( - index = 3116, - label = "Cds-HH_Cds-OsH;HJ", - kinetics = ArrheniusEP( - A = (6.67e+12, 'cm^3/(mol*s)'), - n = 0.1, - alpha = 0, - E0 = (1.544, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", -) - -entry( - index = 3117, - label = "CO-HH_O;CsJ-HHH", - kinetics = ArrheniusEP( - A = (216, 'cm^3/(mol*s)'), - n = 2.97, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", -) - -entry( - index = 3118, - label = "Od_CO-CsH;HJ", - kinetics = ArrheniusEP( - A = (4e+09, 'cm^3/(mol*s)'), - n = 1.39, - alpha = 0, - E0 = (8.577, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 4, - shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", -) - -entry( - index = 3119, - label = "Cds-HH_Cds-Cs\H3/H;OJ_pri", - kinetics = ArrheniusEP( - A = (2.31e+06, 'cm^3/(mol*s)'), - n = 1.76, - alpha = 0, - E0 = (-2.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""SSM calc CBS-QB3 1dhr""", -) - -entry( - index = 3119, - label = "CO-HH_O;HJ", - kinetics = ArrheniusEP( - A = (6.31e+07, 'cm^3/(mol*s)'), - n = 1.8, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = -u""" -AGV BMK/cbsb7 with 1dHR -""", -) - -entry( - index = 3120, - label = "Cds-OsH_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (2.182e+10, 'cm^3/(mol*s)'), - n = 0.859, - alpha = 0, - E0 = (1.618, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""SSM calc CBS-QB3 1dhr""", -) - -entry( - index = 3120, - label = "CO-CsH_O;HJ", - kinetics = ArrheniusEP( - A = (8.76e+06, 'cm^3/(mol*s)'), - n = 1.99, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = -u""" -AGV BMK/cbsb7 with 1dHR -""", -) - -entry( - index = 3121, - label = "Cds-HH_Cds-CsH;HJ", - kinetics = ArrheniusEP( - A = (5.014e+08, 'cm^3/(mol*s)'), - n = 1.733, - alpha = 0, - E0 = (0.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""SSM calc CBS-QB3 1dhr""", - longDesc = -u""" -Update: changed rank to 5. A.G. Vandeputte. GA estimate is probably better. -""", -) - -entry( - index = 3121, - label = "CO-CsH_O;HJ", - kinetics = ArrheniusEP( - A = (792000, 'cm^3/(mol*s)'), - n = 2.4, - alpha = 0, - E0 = (8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = -u""" -AGV BMK/cbsb7 with 1dHR -""", -) - -entry( - index = 3122, - label = "Cds-HH_Cds-Cs\O2s/H;HJ", - kinetics = ArrheniusEP( - A = (5.014e+08, 'cm^3/(mol*s)'), - n = 1.733, - alpha = 0, - E0 = (0.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""SSM calc CBS-QB3 1dhr""", -) - -entry( - index = 3122, - label = "CO-CdH_O;HJ", - kinetics = ArrheniusEP( - A = (7.5e+06, 'cm^3/(mol*s)'), - n = 2.16, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = -u""" -AGV BMK/cbsb7 with 1dHR -""", -) - -entry( - index = 3123, - label = "Cds-CsH_Cds-OsH;HJ", - kinetics = ArrheniusEP( - A = (3.72e+08, 'cm^3/(mol*s)'), - n = 1.477, - alpha = 0, - E0 = (1.61, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""SSM calc CBS-QB3 1dhr""", -) - -entry( - index = 3123, - label = "CO-CdCs_O;HJ", - kinetics = ArrheniusEP( - A = (3.97e+07, 'cm^3/(mol*s)'), - n = 1.88, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = -u""" -AGV BMK/cbsb7 with 1dHR -""", -) - -entry( - index = 3124, - label = "Cds-HH_Cds-OsH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (41670, 'cm^3/(mol*s)'), - n = 2.299, - alpha = 0, - E0 = (6.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""SSM calc CBS-QB3 1dhr""", -) - -entry( - index = 3124, - label = "CO-CtH_O;HJ", - kinetics = ArrheniusEP( - A = (2.99e+06, 'cm^3/(mol*s)'), - n = 2.12, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = -u""" -AGV BMK/cbsb7 with 1dHR -""", -) - -entry( - index = 3125, - label = "Od_CO;HJ", - kinetics = ArrheniusEP( - A = (386700, 'cm^3/(mol*s)'), - n = 2.941, - alpha = 0, - E0 = (8.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""SSM calc CBS-QB3 1dhr, gave parent same value as one of the children""", -) - -entry( - index = 3125, - label = "CO-CtCs_O;HJ", - kinetics = ArrheniusEP( - A = (1.59e+07, 'cm^3/(mol*s)'), - n = 1.84, - alpha = 0, - E0 = (7.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = -u""" -AGV BMK/cbsb7 with 1dHR -""", -) - -entry( - index = 3126, - label = "Od_CO-CsH;HJ", - kinetics = ArrheniusEP( - A = (386700, 'cm^3/(mol*s)'), - n = 2.941, - alpha = 0, - E0 = (8.52, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""SSM calc CBS-QB3 1dhr""", -) - -entry( - index = 3126, - label = "Od_CO-HH;HJ", - kinetics = ArrheniusEP( - A = (2330, 'cm^3/(mol*s)'), - n = 3.17, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = -u""" -AGV BMK/cbsb7 with 1dHR -""", -) - -entry( - index = 3127, - label = "Cds-HH_Cds-HH;CsJ-OsHH", - kinetics = ArrheniusEP( - A = (2550, 'cm^3/(mol*s)'), - n = 2.562, - alpha = 0, - E0 = (5.04, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""SSM calc CBS-QB3 1dhr""", -) - -entry( - index = 3127, - label = "Od_CO-CsH;HJ", - kinetics = ArrheniusEP( - A = (1460, 'cm^3/(mol*s)'), - n = 3.14, - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = -u""" -AGV BMK/cbsb7 with 1dHR -""", -) - -entry( - index = 3128, - label = "Cds-Cs\O2s/H_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (1.73e+08, 'cm^3/(mol*s)'), - n = 1.583, - alpha = 0, - E0 = (1.81, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""SSM calc CBS-QB3 1dhr""", -) - -entry( - index = 3128, - label = "Od_CO-CsCs;HJ", - kinetics = ArrheniusEP( - A = (32300, 'cm^3/(mol*s)'), - n = 2.98, - alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = -u""" -AGV BMK/cbsb7 with 1dHR -""", -) - -entry( - index = 3129, - label = "CO-HH_O;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (0.0034, 'cm^3/(mol*s)'), - n = 2.48, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""SSM calc CBS-QB3 1dhr""", -) - -entry( - index = 3129, - label = "Od_CO-CdH;HJ", - kinetics = ArrheniusEP( - A = (373000, 'cm^3/(mol*s)'), - n = 2.53, - alpha = 0, - E0 = (5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = -u""" -AGV BMK/cbsb7 with 1dHR -""", -) - -entry( - index = 3130, - label = "CO-CsH_O;HJ", - kinetics = ArrheniusEP( - A = (8, 'cm^3/(mol*s)'), - n = 2.41, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""SSM calc CBS-QB3 1dhr""", -) - -entry( - index = 3130, - label = "Od_CO-CdCs;HJ", - kinetics = ArrheniusEP( - A = (6.39e+06, 'cm^3/(mol*s)'), - n = 2.09, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = -u""" -AGV BMK/cbsb7 with 1dHR -""", -) - -entry( - index = 3131, - label = "CO-HH_O;HJ", - kinetics = ArrheniusEP( - A = (8.1e+11, 'cm^3/(mol*s)'), - n = 0.37, - alpha = 0, - E0 = (5.19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""High-P Limit from EFRC Mechanism""", -) - -entry( - index = 3131, - label = "Od_CO-CtH;HJ", - kinetics = ArrheniusEP( - A = (1.07e+06, 'cm^3/(mol*s)'), - n = 2.43, - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = -u""" -AGV BMK/cbsb7 with 1dHR -""", -) - -entry( - index = 3132, - label = "Od_CO-CtCs;HJ", - kinetics = ArrheniusEP( - A = (1.83e+07, 'cm^3/(mol*s)'), - n = 1.99, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = -u""" -AGV BMK/cbsb7 with 1dHR -""", -) - -entry( - index = 3133, - label = "Cds-HH_Cds-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (675, 'cm^3/(mol*s)', '*|/', 2), - n = 2.7, - alpha = 0, - E0 = (47279.2, 'J/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Wang CBS-QB3""", - longDesc = -u""" -Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 - - Table 4 - allyl + ethene <=> pent-1-en-5-yl - - CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions - around single bonds, tunneling with Eckart potentials. -""", -) - -entry( - index = 3134, - label = "Cds-HH_Cds-CsH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (780, 'cm^3/(mol*s)', '*|/', 2), - n = 2.53, - alpha = 0, - E0 = (46024, 'J/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Wang CBS-QB3""", - longDesc = -u""" -Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 - - Table 4 - allyl + propene = hex-1-en-5-yl - - CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions - around single bonds, tunneling with Eckart potentials. -""", -) - -entry( - index = 3134, - label = "Ca_Cds-HH;CdsJ=Cdd", - kinetics = ArrheniusEP( - A = (1.04, 'cm^3/(mol*s)'), - n = 3.05, - alpha = 0, - E0 = (13.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""A.G. Vandeputte estimate. Equal to Cds-HH_Cds-HH;CdsJ=Cdd""", -) - -entry( - index = 3135, - label = "Cds-CsH_Cds-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (34.3, 'cm^3/(mol*s)', '*|/', 2), - n = 2.84, - alpha = 0, - E0 = (51044.8, 'J/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Wang CBS-QB3""", - longDesc = -u""" -Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 - - Table 4 - allyl + propene = 4-methylpent-1-en-5-yl - - CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions - around single bonds, tunneling with Eckart potentials. -""", -) - -entry( - index = 3136, - label = "Cds-CsH_Cds-CsH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (119, 'cm^3/(mol*s)', '*|/', 2), - n = 2.7, - alpha = 0, - E0 = (46860.8, 'J/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Wang CBS-QB3""", - longDesc = -u""" -Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 - - Table 4 - allyl + 2-butene = 4-methylhex-1-en-5-yl - - CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions - around single bonds, tunneling with Eckart potentials. -""", -) - -entry( - index = 3200, - label = "N3t_N3t;CH2_triplet", - kinetics = ArrheniusEP( - A = (1.6e+32, 'cm^3/(mol*s)'), - n = -7.07, - alpha = 0, - E0 = (19.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH2 + N2 = CH2NN (B&D #22a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3201, - label = "N3t_N3t;CH_doublet", - kinetics = ArrheniusEP( - A = (3.6e+28, 'cm^3/(mol*s)'), - n = -5.84, - alpha = 0, - E0 = (2.62, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH + N2 = HCNN (B&D #24a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -Here CH is in its ground state (doublet), as specified in B&D p. 221: The initially formed adduct from CH+N2 is a doublet, and there's a surface crossing to eventually form HCN + N. -""", -) - -entry( - index = 3202, - label = "N3d-H_N3d-H;HJ", - kinetics = ArrheniusEP( - A = (9.91e+34, 'cm^3/(mol*s)'), - n = -7.67, - alpha = 0, - E0 = (12.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: N2H2 + H = N2H3 (B&D #31a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3203, - label = "Ct-H_N3t;OJ_pri", - kinetics = ArrheniusEP( - A = (2.8e+30, 'cm^3/(mol*s)'), - n = -6.37, - alpha = 0, - E0 = (5.34, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HCN + OH = NCHOH (B&D #42b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3204, - label = "Ct-H_N3t;HJ", - kinetics = ArrheniusEP( - A = (7.24e+29, 'cm^3/(mol*s)'), - n = -6.87, - alpha = 0, - E0 = (7.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HCN + H = H2CN (B&D #45a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3205, - label = "N3t_Ct-H;HJ", - kinetics = ArrheniusEP( - A = (7.24e+29, 'cm^3/(mol*s)'), - n = -6.87, - alpha = 0, - E0 = (7.46, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HCN + H = HCNH (B&D #46) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3206, - label = "Cds-HH_N3d;HJ", - kinetics = ArrheniusEP( - A = (7.32e+29, 'cm^3/(mol*s)'), - n = -6.51, - alpha = 0, - E0 = (8.31, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CNH + H = CH3NH (B&D #49a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3207, - label = "N3d-H_Cds-HH;HJ", - kinetics = ArrheniusEP( - A = (9.86e+36, 'cm^3/(mol*s)'), - n = -8.41, - alpha = 0, - E0 = (12.44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: H2CNH + H = CH2NH2 (B&D #50) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3208, - label = "N3t_Ct-H;O_atom_triplet", + index = 3000, + label = "R_R;YJ", kinetics = ArrheniusEP( - A = (9.99e+25, 'cm^3/(mol*s)'), - n = -5.73, + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (11.8, 'kcal/mol'), + E0 = (0.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HCN + O = HCNO (B&D #54) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", + rank = 0, + shortDesc = u"""Default""", ) diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index fea39b0d35..943cd08f85 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -1,16 +1,16 @@ C2H2O-2 -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 C u0 p0 c0 {1,D} {5,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 O u0 p2 c0 {2,D} +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} C2H2O-3 -1 *2 O u0 p2 c0 {2,D} -2 *1 C u0 p0 c0 {1,D} {3,D} -3 C u0 p0 c0 {2,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} C7H10 1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} @@ -54,25 +54,25 @@ multiplicity 2 C7H13 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {6,S} {15,S} -3 *2 C u1 p0 c0 {7,S} {10,S} {11,S} -4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} -6 *3 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} -7 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {20,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 *2 C u1 p0 c0 {1,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} C10H9-33 @@ -177,23 +177,23 @@ multiplicity 2 hex1en5yl multiplicity 2 -1 C u0 p0 c0 {2,D} {7,S} {8,S} -2 C u0 p0 c0 {1,D} {5,S} {12,S} -3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -4 *2 C u1 p0 c0 {3,S} {6,S} {13,S} -5 *3 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} -6 *1 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} C10H11-18 multiplicity 2 @@ -252,12 +252,12 @@ multiplicity 2 C2H3O-2 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 *3 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {3,D} +2 *2 C u1 p0 c0 {3,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} C10H8-15 1 C u0 p0 c0 {2,S} {3,B} {4,B} @@ -366,22 +366,22 @@ C7H8-2 C10H11-12 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} 4 C u0 p0 c0 {1,S} {7,D} {8,S} -5 C u0 p0 c0 {2,S} {9,D} {16,S} -6 *2 C u1 p0 c0 {3,S} {7,S} {17,S} -7 C u0 p0 c0 {4,D} {6,S} {18,S} +5 *2 C u1 p0 c0 {3,S} {7,S} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {5,S} {18,S} 8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} 10 C u0 p0 c0 {8,D} {9,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 *3 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} @@ -634,23 +634,23 @@ multiplicity 2 hept1en5yl multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {6,S} {10,S} -3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -4 *2 C u1 p0 c0 {5,S} {7,S} {14,S} -5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} -6 *3 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} @@ -1118,15 +1118,15 @@ multiplicity 2 CH2CH2NH2 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 N u0 p1 c0 {4,S} {8,S} {9,S} -6 *3 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} C9H8 1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} @@ -1289,18 +1289,18 @@ multiplicity 2 1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} 2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} 3 C u0 p0 c0 {1,S} {2,S} {9,D} -4 C u0 p0 c0 {1,S} {6,D} {14,S} -5 *2 C u1 p0 c0 {1,S} {7,S} {15,S} -6 C u0 p0 c0 {4,D} {8,S} {16,S} -7 C u0 p0 c0 {5,S} {8,D} {17,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {15,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {8,S} {16,S} +7 C u0 p0 c0 {4,S} {8,D} {17,S} 8 C u0 p0 c0 {6,S} {7,D} {18,S} 9 C u0 p0 c0 {3,D} {19,S} {20,S} 10 *3 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} @@ -1414,21 +1414,21 @@ multiplicity 2 C9H9-13 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {10,S} -3 C u0 p0 c0 {1,B} {6,B} {11,S} -4 *2 C u1 p0 c0 {1,S} {8,S} {15,S} -5 C u0 p0 c0 {2,B} {7,B} {12,S} -6 C u0 p0 c0 {3,B} {7,B} {13,S} +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *2 C u1 p0 c0 {1,S} {8,S} {15,S} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} 7 C u0 p0 c0 {5,B} {6,B} {14,S} -8 *1 C u0 p0 c0 {4,S} {9,D} {16,S} +8 *1 C u0 p0 c0 {2,S} {9,D} {16,S} 9 C u0 p0 c0 {8,D} {17,S} {18,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {2,S} 16 *3 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {9,S} @@ -1708,20 +1708,20 @@ multiplicity 2 2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} 3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} 4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {2,S} {10,D} {17,S} -6 *2 C u1 p0 c0 {2,S} {8,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {18,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} 7 C u0 p0 c0 {3,S} {9,D} {15,S} -8 C u0 p0 c0 {4,D} {6,S} {21,S} +8 C u0 p0 c0 {4,D} {5,S} {21,S} 9 C u0 p0 c0 {7,D} {10,S} {19,S} -10 C u0 p0 c0 {5,D} {9,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {20,S} 11 H u0 p0 c0 {1,S} 12 *3 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {8,S} @@ -1884,15 +1884,15 @@ multiplicity 2 C6H7-8 multiplicity 2 1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 *2 C u1 p0 c0 {1,S} {5,S} {10,S} -4 C u0 p0 c0 {2,D} {6,S} {11,S} -5 C u0 p0 c0 {3,S} {6,D} {12,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {6,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} 6 C u0 p0 c0 {4,S} {5,D} {13,S} 7 H u0 p0 c0 {1,S} 8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} @@ -1921,22 +1921,22 @@ C9H10-8 C10H11-11 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} 4 C u0 p0 c0 {1,S} {7,S} {8,D} -5 C u0 p0 c0 {2,S} {7,D} {16,S} -6 *2 C u1 p0 c0 {3,S} {9,S} {17,S} -7 C u0 p0 c0 {4,S} {5,D} {18,S} +5 *2 C u1 p0 c0 {3,S} {9,S} {17,S} +6 C u0 p0 c0 {2,S} {7,D} {16,S} +7 C u0 p0 c0 {4,S} {6,D} {18,S} 8 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {6,S} {10,D} {21,S} +9 C u0 p0 c0 {5,S} {10,D} {21,S} 10 C u0 p0 c0 {8,S} {9,D} {20,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 *3 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {10,S} @@ -2151,22 +2151,22 @@ C4H6-2 10 H u0 p0 c0 {4,S} CH2CHNH2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *1 C u0 p0 c0 {1,D} {5,S} {6,S} -5 N u0 p1 c0 {4,S} {7,S} {8,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} +1 N u0 p1 c0 {2,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} C4H2-2 -1 *2 C u0 p0 c0 {3,T} {5,S} -2 C u0 p0 c0 {4,T} {6,S} -3 *1 C u0 p0 c0 {1,T} {4,S} -4 C u0 p0 c0 {2,T} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 *2 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} C6H8-6 1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} @@ -2250,19 +2250,19 @@ C6H8-3 C4H9-1 multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} C9H9-20 multiplicity 2 @@ -2354,38 +2354,38 @@ C7H8-10 15 H u0 p0 c0 {7,S} C7H8-15 -1 *1 C u0 p0 c0 {2,B} {4,B} {9,S} -2 *2 C u0 p0 c0 {1,B} {3,B} {10,S} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} 3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {1,B} {6,B} {8,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {4,B} {5,B} {7,S} -7 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {4,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 *1 C u0 p0 c0 {3,B} {6,B} {12,S} +6 *2 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} C7H8-14 -1 *2 C u0 p0 c0 {2,B} {4,B} {9,S} -2 C u0 p0 c0 {1,B} {3,B} {10,S} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 *1 C u0 p0 c0 {1,B} {6,B} {8,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {4,B} {5,B} {7,S} -7 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 *2 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} C4H5-9 multiplicity 2 @@ -2413,12 +2413,12 @@ multiplicity 2 C2H3O multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u1 p0 c0 {1,S} {6,D} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 O u0 p2 c0 {2,D} +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u1 p0 c0 {1,D} {2,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} C4H5-3 multiplicity 2 @@ -2710,12 +2710,12 @@ C9H8-12 CH2NH2 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *1 N u0 p1 c0 {1,S} {5,S} {6,S} -5 *3 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} +1 *1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} C5H7-2 multiplicity 2 @@ -2733,21 +2733,21 @@ multiplicity 2 12 H u0 p0 c0 {5,S} CH2NH -1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *1 N u0 p1 c0 {1,D} {5,S} -5 H u0 p0 c0 {4,S} +1 *1 N u0 p1 c0 {2,D} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} C4H3-2 multiplicity 2 -1 C u0 p0 c0 {3,T} {5,S} -2 *2 C u1 p0 c0 {4,D} {6,S} -3 C u0 p0 c0 {1,T} {4,S} -4 *1 C u0 p0 c0 {2,D} {3,S} {7,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 *2 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} C6H9-9 multiplicity 2 @@ -2823,23 +2823,23 @@ multiplicity 2 methylpentenyl multiplicity 2 -1 C u0 p0 c0 {4,D} {7,S} {8,S} -2 *2 C u1 p0 c0 {6,S} {10,S} {11,S} -3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {1,D} {5,S} {9,S} -5 *3 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *2 C u1 p0 c0 {1,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} C6H9-7 multiplicity 2 @@ -2991,73 +2991,73 @@ multiplicity 2 C3H5O-6 multiplicity 2 -1 *3 O u0 p2 c0 {4,S} {5,S} -2 *2 C u1 p0 c0 {3,D} {4,S} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +1 *3 O u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 *2 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} C3H5O-7 multiplicity 2 -1 *3 O u0 p2 c0 {4,S} {5,S} -2 *2 C u1 p0 c0 {4,S} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *1 C u0 p0 c0 {1,S} {2,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C3H5O-4 -multiplicity 2 -1 *3 O u0 p2 c0 {3,S} {5,S} -2 *2 C u1 p0 c0 {3,D} {4,S} -3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} -4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {1,S} +1 *3 O u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +C3H5O-4 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {9,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {8,S} +4 *2 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} C3H5O-5 multiplicity 2 -1 *3 O u0 p2 c0 {3,S} {6,S} -2 *2 C u1 p0 c0 {3,D} {5,S} -3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +1 *3 O u0 p2 c0 {3,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u1 p0 c0 {3,D} {8,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} C3H5O-2 multiplicity 2 -1 O u0 p2 c0 {2,D} -2 *2 C u1 p0 c0 {1,D} {4,S} -3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} C3H5O-3 multiplicity 2 1 O u0 p2 c0 {3,D} -2 *2 C u1 p0 c0 {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} 3 *1 C u0 p0 c0 {1,D} {2,S} {4,S} -4 *3 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +4 *2 C u1 p0 c0 {3,S} {8,S} {9,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} @@ -3300,10 +3300,10 @@ C4H4-3 8 H u0 p0 c0 {4,S} CH2O -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 O u0 p2 c0 {1,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} C4H4-8 1 *1 C u0 p0 c0 {3,D} {5,S} {6,S} @@ -3733,15 +3733,15 @@ C2H2 C3H5O multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,D} -3 *3 C u1 p0 c0 {2,S} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 O u0 p2 c0 {2,D} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *3 C u1 p0 c0 {3,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} C9H10 1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} @@ -3903,19 +3903,19 @@ multiplicity 2 C7H9-12 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *2 C u1 p0 c0 {2,S} {6,S} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {16,S} -6 C u0 p0 c0 {4,S} {7,D} {14,S} +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {7,S} {16,S} +6 C u0 p0 c0 {3,S} {7,D} {14,S} 7 C u0 p0 c0 {5,S} {6,D} {15,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {5,S} @@ -4107,18 +4107,18 @@ multiplicity 2 13 H u0 p0 c0 {8,S} butene2 -1 *1 C u0 p0 c0 {2,D} {3,S} {11,S} -2 *2 C u0 p0 c0 {1,D} {4,S} {12,S} -3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *2 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} C8H6 1 C u0 p0 c0 {2,B} {3,B} {7,S} @@ -4643,37 +4643,37 @@ multiplicity 2 C2H3O3 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,D} -2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 *3 O u0 p2 c0 {1,S} {4,S} -4 O u0 p2 c0 {3,S} {8,S} -5 O u0 p2 c0 {1,D} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} +1 *3 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {4,D} +4 *1 C u0 p0 c0 {1,S} {3,D} {5,S} +5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} NNH multiplicity 2 -1 *2 N u1 p1 c0 {2,D} -2 *1 N u0 p1 c0 {1,D} {3,S} -3 *3 H u0 p0 c0 {2,S} +1 *1 N u0 p1 c0 {2,D} {3,S} +2 *2 N u1 p1 c0 {1,D} +3 *3 H u0 p0 c0 {1,S} pent1en5yl multiplicity 2 -1 C u0 p0 c0 {3,D} {6,S} {7,S} -2 *2 C u1 p0 c0 {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,D} {5,S} {10,S} -4 *1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *3 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *2 C u1 p0 c0 {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} OH multiplicity 2 @@ -4961,11 +4961,11 @@ C10H8-7 18 H u0 p0 c0 {10,S} C2H2O -1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} C9H11-8 multiplicity 2 @@ -5316,17 +5316,17 @@ C10H8-14 C4H7O2 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 *3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *2 O u1 p2 c0 {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *2 O u1 p2 c0 {4,S} +2 O u0 p2 c0 {6,D} +3 *3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} @@ -5371,33 +5371,33 @@ C10H8-19 18 H u0 p0 c0 {10,S} C7H6-3 -1 C u0 p0 c0 {2,D} {7,D} -2 C u0 p0 c0 {1,D} {8,S} {9,S} -3 *2 C u0 p0 c0 {4,S} {5,D} {12,S} -4 C u0 p0 c0 {3,S} {6,D} {13,S} -5 *1 C u0 p0 c0 {3,D} {7,S} {10,S} -6 C u0 p0 c0 {4,D} {7,S} {11,S} -7 C u0 p0 c0 {1,D} {5,S} {6,S} +1 C u0 p0 c0 {2,S} {3,S} {7,D} +2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *2 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u0 p0 c0 {7,D} {12,S} {13,S} +7 C u0 p0 c0 {1,D} {6,D} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} C7H6-2 -1 *2 C u0 p0 c0 {2,T} {8,S} -2 *1 C u0 p0 c0 {1,T} {6,S} -3 C u0 p0 c0 {4,S} {5,D} {10,S} -4 C u0 p0 c0 {3,S} {6,D} {9,S} -5 C u0 p0 c0 {3,D} {7,S} {11,S} -6 C u0 p0 c0 {2,S} {4,D} {7,S} -7 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *1 C u0 p0 c0 {2,S} {7,T} +7 *2 C u0 p0 c0 {6,T} {13,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {7,S} C7H9-6 @@ -5581,25 +5581,25 @@ C3H4-4 C7H13_2 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {6,S} {13,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *2 C u1 p0 c0 {3,S} {7,S} {17,S} -5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -6 *3 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {20,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {17,S} +6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} C10H6-2 @@ -5722,17 +5722,17 @@ C10H9-4 multiplicity 2 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} 2 C u0 p0 c0 {1,S} {5,S} {6,D} -3 C u0 p0 c0 {1,S} {7,D} {12,S} -4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {8,S} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} 5 C u0 p0 c0 {2,S} {9,D} {16,S} 6 C u0 p0 c0 {2,D} {10,S} {17,S} -7 C u0 p0 c0 {3,D} {9,S} {14,S} -8 C u0 p0 c0 {4,S} {10,D} {18,S} +7 C u0 p0 c0 {4,D} {9,S} {14,S} +8 C u0 p0 c0 {3,S} {10,D} {18,S} 9 C u0 p0 c0 {5,D} {7,S} {15,S} 10 C u0 p0 c0 {6,S} {8,D} {19,S} 11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {9,S} 16 H u0 p0 c0 {5,S} @@ -5925,10 +5925,10 @@ multiplicity 2 HOSO multiplicity 2 -1 *1 O u0 p2 c0 {2,S} {4,S} -2 *2 S u1 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {1,S} +1 *2 S u1 p1 c0 {2,S} {3,D} +2 *1 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {2,S} C7H9-21 multiplicity 2 @@ -6084,59 +6084,59 @@ multiplicity 2 C7H9-29 multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {8,S} -2 C u0 p0 c0 {1,D} {5,S} {9,S} -3 *2 C u1 p0 c0 {1,S} {7,S} {11,S} -4 C u0 p0 c0 {5,D} {7,S} {10,S} -5 C u0 p0 c0 {2,S} {4,D} {6,S} -6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -7 *1 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +1 *1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {13,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {16,S} +7 C u0 p0 c0 {5,S} {6,D} {15,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} C7H9-28 multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {9,S} -2 C u0 p0 c0 {1,D} {4,S} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 *2 C u1 p0 c0 {2,S} {7,S} {11,S} -5 C u0 p0 c0 {3,D} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,S} {7,D} {14,S} +7 C u0 p0 c0 {5,S} {6,D} {15,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} C4H3 multiplicity 2 -1 C u0 p0 c0 {2,T} {5,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *2 C u1 p0 c0 {2,S} {4,D} -4 *1 C u0 p0 c0 {3,D} {6,S} {7,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {4,S} C4H2 -1 *1 C u0 p0 c0 {3,T} {5,S} -2 C u0 p0 c0 {4,T} {6,S} -3 *2 C u0 p0 c0 {1,T} {4,S} -4 C u0 p0 c0 {2,T} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 *1 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} C4H5 multiplicity 2 @@ -6163,16 +6163,16 @@ C4H4 C4H7 multiplicity 2 1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 *3 C u1 p0 c0 {2,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *3 C u1 p0 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} C4H6 1 *2 C u0 p0 c0 {2,S} {3,D} {5,S} @@ -6287,19 +6287,19 @@ multiplicity 2 C7H9-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} 3 C u0 p0 c0 {1,S} {6,D} {11,S} -4 C u0 p0 c0 {1,S} {7,D} {12,S} -5 *2 C u1 p0 c0 {2,S} {6,S} {13,S} -6 C u0 p0 c0 {3,D} {5,S} {14,S} -7 C u0 p0 c0 {4,D} {15,S} {16,S} +4 *2 C u1 p0 c0 {2,S} {6,S} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {3,D} {4,S} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 *3 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} @@ -6348,53 +6348,53 @@ multiplicity 2 C7H7-4 multiplicity 2 -1 *2 C u1 p0 c0 {2,D} {8,S} -2 *1 C u0 p0 c0 {1,D} {6,S} {9,S} -3 C u0 p0 c0 {4,S} {5,D} {11,S} -4 C u0 p0 c0 {3,S} {6,D} {10,S} -5 C u0 p0 c0 {3,D} {7,S} {12,S} -6 C u0 p0 c0 {2,S} {4,D} {7,S} -7 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *1 C u0 p0 c0 {2,S} {7,D} {13,S} +7 *2 C u1 p0 c0 {6,D} {14,S} 8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} C7H7-5 multiplicity 2 -1 C u0 p0 c0 {2,D} {6,D} -2 C u0 p0 c0 {1,D} {8,S} {9,S} -3 C u0 p0 c0 {4,D} {5,S} {11,S} -4 C u0 p0 c0 {3,D} {6,S} {10,S} -5 *2 C u1 p0 c0 {3,S} {7,S} {12,S} -6 C u0 p0 c0 {1,D} {4,S} {7,S} -7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,D} +3 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 C u0 p0 c0 {7,D} {13,S} {14,S} +7 C u0 p0 c0 {2,D} {6,D} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} -14 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} C7H9-8 multiplicity 2 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} 2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {14,S} -6 C u0 p0 c0 {4,S} {7,D} {15,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} 7 C u0 p0 c0 {5,S} {6,D} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} @@ -6417,15 +6417,15 @@ multiplicity 2 14 H u0 p0 c0 {7,S} butene1_2 -1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,D} {4,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *2 C u0 p0 c0 {3,D} {11,S} {12,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} @@ -6447,16 +6447,76823 @@ C8H6-2 14 H u0 p0 c0 {8,S} butene1_1 -1 *1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,D} {4,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *1 C u0 p0 c0 {3,D} {11,S} {12,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C3H7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C4H9-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C3H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C5H11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {2,S} {15,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C6H13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {18,S} {19,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +C4H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} + +C6H11-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 *2 C u1 p0 c0 {2,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C5H9 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C7H13-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 *2 C u1 p0 c0 {2,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C5H7-3 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C7H11-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 *2 C u1 p0 c0 {2,S} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C6H9-12 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C8H13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {15,S} +6 *2 C u1 p0 c0 {2,S} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H9 +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C10H13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {10,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {17,S} +6 C u0 p0 c0 {4,B} {9,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {19,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {6,B} {8,B} {21,S} +10 *2 C u1 p0 c0 {2,S} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +C9H11-15 +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {9,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {20,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {5,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C11H15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {10,B} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {24,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {8,B} {10,B} {22,S} +10 C u0 p0 c0 {6,B} {9,B} {23,S} +11 *2 C u1 p0 c0 {2,S} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C5H7-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C4H5-12 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C6H9-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {2,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C5H7-5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +C7H11-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C4H7-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C5H9-2 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C8H9-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {6,B} {7,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u0 p0 c0 {4,B} {5,B} {13,S} +8 *2 C u1 p0 c0 {1,S} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +C4H9-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C5H11-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +C6H13-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {19,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} + +C7H15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {22,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} + +C7H13-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {17,S} +6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {20,S} +7 C u0 p0 c0 {1,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C8H13-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H13-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {2,S} {3,S} {18,S} +6 C u0 p0 c0 {4,B} {9,B} {19,S} +7 C u0 p0 c0 {4,B} {10,B} {21,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {8,B} {22,S} +10 C u0 p0 c0 {7,B} {8,B} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} + +C11H15-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {4,S} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {5,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C12H17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {24,S} +8 C u0 p0 c0 {6,B} {12,B} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {26,S} +10 C u0 p0 c0 {11,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {8,B} {10,B} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} + +C6H9-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C7H11-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {17,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C8H13-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {20,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C5H9-3 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {11,S} +4 *3 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-3 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C4H8 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C5H11-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} + +C6H13-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} + +C7H15-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} + +C8H17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} + +C7H13-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C9H15-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {9,D} {22,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H15-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {10,B} {23,S} +8 C u0 p0 c0 {6,B} {9,B} {24,S} +9 C u0 p0 c0 {8,B} {11,B} {22,S} +10 C u0 p0 c0 {7,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C12H17-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {11,B} {25,S} +9 C u0 p0 c0 {7,B} {10,B} {28,S} +10 C u0 p0 c0 {9,B} {12,B} {26,S} +11 C u0 p0 c0 {8,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} + +C13H19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {29,S} +10 C u0 p0 c0 {8,B} {12,B} {32,S} +11 C u0 p0 c0 {9,B} {13,B} {28,S} +12 C u0 p0 c0 {10,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {10,S} + +C7H11-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} + +C8H13-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} + +C9H15-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} + +C6H11-4 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *3 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-5 +multiplicity 2 +1 *1 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *3 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C10H13-3 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {10,B} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {23,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {8,B} {19,S} +10 C u0 p0 c0 {6,B} {8,B} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} + +C5H9-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {2,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C7H11-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {2,S} {5,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 *2 C u1 p0 c0 {2,S} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {17,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {1,S} {9,D} {17,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {10,D} {19,S} +8 C u0 p0 c0 {4,D} {20,S} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {2,S} {10,S} {16,S} +5 C u0 p0 c0 {3,B} {9,B} {18,S} +6 C u0 p0 c0 {3,B} {8,B} {21,S} +7 C u0 p0 c0 {8,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {7,B} {20,S} +9 C u0 p0 c0 {5,B} {7,B} {22,S} +10 C u0 p0 c0 {4,S} {11,D} {17,S} +11 C u0 p0 c0 {10,D} {23,S} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C12H15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {2,S} {11,S} {19,S} +6 C u0 p0 c0 {4,B} {9,B} {21,S} +7 C u0 p0 c0 {4,B} {8,B} {22,S} +8 C u0 p0 c0 {7,B} {10,B} {23,S} +9 C u0 p0 c0 {6,B} {10,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {25,S} +11 C u0 p0 c0 {5,S} {12,D} {20,S} +12 C u0 p0 c0 {11,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {12,S} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {28,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {6,S} {13,D} {23,S} +13 C u0 p0 c0 {12,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C7H9-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {2,S} {5,S} {15,S} +5 C u0 p0 c0 {4,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {6,S} {18,S} +6 C u0 p0 c0 {5,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C7H11-11 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {7,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H8 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 *1 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C6H11-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C8H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} + +C10H17-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {22,S} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H15-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {4,S} {10,D} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {10,D} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {6,D} {27,S} {28,S} +11 C u0 p0 c0 {8,D} {23,S} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C12H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {10,B} {24,S} +8 C u0 p0 c0 {4,S} {12,D} {20,S} +9 C u0 p0 c0 {6,B} {11,B} {22,S} +10 C u0 p0 c0 {7,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {8,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {10,B} {24,S} +8 C u0 p0 c0 {6,B} {11,B} {26,S} +9 C u0 p0 c0 {5,S} {13,D} {23,S} +10 C u0 p0 c0 {7,B} {12,B} {25,S} +11 C u0 p0 c0 {8,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {9,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {13,B} {29,S} +9 C u0 p0 c0 {7,B} {12,B} {31,S} +10 C u0 p0 c0 {6,S} {14,D} {26,S} +11 C u0 p0 c0 {12,B} {13,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 C u0 p0 c0 {8,B} {11,B} {30,S} +14 C u0 p0 c0 {10,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C8H11-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C7H11-12 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-7 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *3 C u0 p0 c0 {1,S} {2,S} {7,D} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C11H13-2 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {10,B} {21,S} +6 C u0 p0 c0 {4,B} {9,B} {22,S} +7 C u0 p0 c0 {3,S} {11,D} {17,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {8,B} {18,S} +10 C u0 p0 c0 {5,B} {8,B} {19,S} +11 C u0 p0 c0 {7,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C6H8-7 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {1,S} {6,D} {8,S} +4 *1 C u0 p0 c0 {1,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C7H11-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,D} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {9,D} {22,S} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C9H13-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {7,D} {14,S} +5 C u0 p0 c0 {3,S} {8,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {21,S} {22,S} +8 C u0 p0 c0 {5,D} {17,S} {18,S} +9 C u0 p0 c0 {6,D} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} + +C10H15-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {4,S} {9,D} {18,S} +7 C u0 p0 c0 {4,S} {10,D} {19,S} +8 C u0 p0 c0 {5,D} {24,S} {25,S} +9 C u0 p0 c0 {6,D} {20,S} {21,S} +10 C u0 p0 c0 {7,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} + +C11H17-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 C u0 p0 c0 {5,S} {10,D} {21,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {27,S} {28,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {8,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} + +C11H15-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {16,S} +6 C u0 p0 c0 {3,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {11,D} {18,S} +8 C u0 p0 c0 {4,D} {23,S} {24,S} +9 C u0 p0 c0 {5,D} {25,S} {26,S} +10 C u0 p0 c0 {6,D} {19,S} {20,S} +11 C u0 p0 c0 {7,D} {21,S} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C12H17-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 C u0 p0 c0 {1,S} {10,D} {19,S} +7 C u0 p0 c0 {4,S} {11,D} {20,S} +8 C u0 p0 c0 {4,S} {12,D} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {24,S} {25,S} +11 C u0 p0 c0 {7,D} {26,S} {27,S} +12 C u0 p0 c0 {8,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C13H15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {11,B} {20,S} +6 C u0 p0 c0 {4,B} {10,B} {21,S} +7 C u0 p0 c0 {3,S} {12,D} {18,S} +8 C u0 p0 c0 {3,S} {13,D} {19,S} +9 C u0 p0 c0 {10,B} {11,B} {22,S} +10 C u0 p0 c0 {6,B} {9,B} {23,S} +11 C u0 p0 c0 {5,B} {9,B} {24,S} +12 C u0 p0 c0 {7,D} {25,S} {26,S} +13 C u0 p0 c0 {8,D} {27,S} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C14H17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +6 C u0 p0 c0 {4,B} {11,B} {23,S} +7 C u0 p0 c0 {4,B} {10,B} {25,S} +8 C u0 p0 c0 {5,S} {13,D} {21,S} +9 C u0 p0 c0 {5,S} {14,D} {22,S} +10 C u0 p0 c0 {7,B} {12,B} {24,S} +11 C u0 p0 c0 {6,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {8,D} {28,S} {29,S} +14 C u0 p0 c0 {9,D} {30,S} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +7 C u0 p0 c0 {5,B} {11,B} {28,S} +8 C u0 p0 c0 {5,B} {13,B} {30,S} +9 C u0 p0 c0 {6,S} {14,D} {24,S} +10 C u0 p0 c0 {6,S} {15,D} {25,S} +11 C u0 p0 c0 {7,B} {12,B} {26,S} +12 C u0 p0 c0 {11,B} {13,B} {27,S} +13 C u0 p0 c0 {8,B} {12,B} {29,S} +14 C u0 p0 c0 {9,D} {31,S} {32,S} +15 C u0 p0 c0 {10,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C9H11-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {7,D} {14,S} +5 C u0 p0 c0 {3,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {8,D} {17,S} +6 C u0 p0 c0 {4,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {9,D} {20,S} +7 C u0 p0 c0 {5,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C8H11-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {2,S} {7,D} {12,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 C u0 p0 c0 {4,D} {16,S} {17,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C9H13-5 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {9,D} {15,S} +6 C u0 p0 c0 {4,S} {8,D} {16,S} +7 C u0 p0 c0 {3,D} {17,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C12H13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {10,B} {20,S} +5 C u0 p0 c0 {3,B} {9,B} {21,S} +6 C u0 p0 c0 {2,S} {11,D} {15,S} +7 C u0 p0 c0 {2,S} {12,D} {16,S} +8 C u0 p0 c0 {9,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {8,B} {18,S} +10 C u0 p0 c0 {4,B} {8,B} {19,S} +11 C u0 p0 c0 {6,D} {22,S} {23,S} +12 C u0 p0 c0 {7,D} {24,S} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} + +C10H13-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {2,S} {4,S} {18,S} +6 C u0 p0 c0 {4,B} {8,B} {19,S} +7 C u0 p0 c0 {4,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} + +C11H15-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {5,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C12H17-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {7,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} + +C11H13-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {2,S} {3,S} {17,S} +5 C u0 p0 c0 {1,S} {11,D} {16,S} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 C u0 p0 c0 {3,B} {9,B} {20,S} +8 C u0 p0 c0 {9,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {8,B} {21,S} +10 C u0 p0 c0 {6,B} {8,B} {22,S} +11 C u0 p0 c0 {5,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C12H15-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {2,S} {4,S} {20,S} +6 C u0 p0 c0 {1,S} {12,D} {19,S} +7 C u0 p0 c0 {4,B} {11,B} {21,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {10,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {7,B} {9,B} {25,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {13,D} {22,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {24,S} +9 C u0 p0 c0 {5,B} {12,B} {27,S} +10 C u0 p0 c0 {11,B} {12,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 C u0 p0 c0 {9,B} {10,B} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C13H15-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {7,B} {8,B} +4 *2 C u1 p0 c0 {2,S} {3,S} {19,S} +5 C u0 p0 c0 {1,S} {12,D} {17,S} +6 C u0 p0 c0 {1,S} {13,D} {18,S} +7 C u0 p0 c0 {3,B} {10,B} {20,S} +8 C u0 p0 c0 {3,B} {11,B} {24,S} +9 C u0 p0 c0 {10,B} {11,B} {21,S} +10 C u0 p0 c0 {7,B} {9,B} {22,S} +11 C u0 p0 c0 {8,B} {9,B} {23,S} +12 C u0 p0 c0 {5,D} {25,S} {26,S} +13 C u0 p0 c0 {6,D} {27,S} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C14H17-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {8,B} {9,B} +5 C u0 p0 c0 {1,S} {13,D} {20,S} +6 C u0 p0 c0 {1,S} {14,D} {21,S} +7 *2 C u1 p0 c0 {2,S} {4,S} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {4,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {5,D} {28,S} {29,S} +14 C u0 p0 c0 {6,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {18,S} {19,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {2,S} {4,S} {20,S} +6 C u0 p0 c0 {3,B} {13,B} {27,S} +7 C u0 p0 c0 {3,B} {14,B} {30,S} +8 C u0 p0 c0 {4,B} {10,B} {21,S} +9 C u0 p0 c0 {4,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {12,B} {23,S} +11 C u0 p0 c0 {9,B} {12,B} {24,S} +12 C u0 p0 c0 {10,B} {11,B} {25,S} +13 C u0 p0 c0 {6,B} {15,B} {26,S} +14 C u0 p0 c0 {7,B} {15,B} {28,S} +15 C u0 p0 c0 {13,B} {14,B} {29,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {7,S} + +C16H17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {17,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {23,S} +7 C u0 p0 c0 {4,B} {15,B} {30,S} +8 C u0 p0 c0 {4,B} {14,B} {32,S} +9 C u0 p0 c0 {5,B} {11,B} {24,S} +10 C u0 p0 c0 {5,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {13,B} {26,S} +12 C u0 p0 c0 {10,B} {13,B} {27,S} +13 C u0 p0 c0 {11,B} {12,B} {28,S} +14 C u0 p0 c0 {8,B} {16,B} {29,S} +15 C u0 p0 c0 {7,B} {16,B} {31,S} +16 C u0 p0 c0 {14,B} {15,B} {33,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {8,S} +33 H u0 p0 c0 {16,S} + +C17H19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {7,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {26,S} +8 C u0 p0 c0 {5,B} {17,B} {32,S} +9 C u0 p0 c0 {5,B} {16,B} {36,S} +10 C u0 p0 c0 {6,B} {12,B} {27,S} +11 C u0 p0 c0 {6,B} {13,B} {28,S} +12 C u0 p0 c0 {10,B} {14,B} {29,S} +13 C u0 p0 c0 {11,B} {14,B} {30,S} +14 C u0 p0 c0 {12,B} {13,B} {31,S} +15 C u0 p0 c0 {16,B} {17,B} {33,S} +16 C u0 p0 c0 {9,B} {15,B} {34,S} +17 C u0 p0 c0 {8,B} {15,B} {35,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {8,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {9,S} + +C11H11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +5 C u0 p0 c0 {3,B} {7,B} {18,S} +6 C u0 p0 c0 {3,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} + +C12H13-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {11,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {2,S} {4,S} {19,S} +6 C u0 p0 c0 {4,B} {8,B} {23,S} +7 C u0 p0 c0 {4,B} {9,B} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {10,B} {21,S} +10 C u0 p0 c0 {8,B} {9,B} {22,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} + +C13H15-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {22,S} +7 C u0 p0 c0 {5,B} {10,B} {23,S} +8 C u0 p0 c0 {5,B} {9,B} {24,S} +9 C u0 p0 c0 {8,B} {11,B} {25,S} +10 C u0 p0 c0 {7,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C10H11-25 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {5,B} {6,B} +3 *2 C u1 p0 c0 {1,S} {2,S} {14,S} +4 *3 C u0 p0 c0 {1,S} {10,D} {13,S} +5 C u0 p0 c0 {2,B} {7,B} {15,S} +6 C u0 p0 c0 {2,B} {8,B} {19,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} +10 C u0 p0 c0 {4,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C11H13-4 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {11,D} +4 C u0 p0 c0 {5,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {17,S} +6 C u0 p0 c0 {4,B} {9,B} {19,S} +7 C u0 p0 c0 {4,B} {10,B} {20,S} +8 C u0 p0 c0 {9,B} {10,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {21,S} +10 C u0 p0 c0 {7,B} {8,B} {22,S} +11 C u0 p0 c0 {3,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C14H13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {4,S} {7,B} {8,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +5 C u0 p0 c0 {2,B} {13,B} {26,S} +6 C u0 p0 c0 {2,B} {14,B} {27,S} +7 C u0 p0 c0 {3,B} {9,B} {18,S} +8 C u0 p0 c0 {3,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {11,B} {20,S} +10 C u0 p0 c0 {8,B} {11,B} {21,S} +11 C u0 p0 c0 {9,B} {10,B} {22,S} +12 C u0 p0 c0 {13,B} {14,B} {23,S} +13 C u0 p0 c0 {5,B} {12,B} {24,S} +14 C u0 p0 c0 {6,B} {12,B} {25,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {6,S} + +C9H10-10 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,D} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {16,S} +5 C u0 p0 c0 {3,B} {7,B} {17,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {15,S} +9 *1 C u0 p0 c0 {2,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} + +C11H15-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C12H17-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} + +C13H19-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {28,S} +10 C u0 p0 c0 {8,B} {12,B} {29,S} +11 C u0 p0 c0 {9,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {13,B} {31,S} +13 C u0 p0 c0 {11,B} {12,B} {32,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} + +C12H15-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {7,B} {8,B} +6 C u0 p0 c0 {2,S} {12,D} {20,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {5,B} {11,B} {24,S} +9 C u0 p0 c0 {7,B} {10,B} {21,S} +10 C u0 p0 c0 {9,B} {11,B} {23,S} +11 C u0 p0 c0 {8,B} {10,B} {25,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {13,D} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {9,B} {10,B} +8 C u0 p0 c0 {1,S} {14,D} {26,S} +9 C u0 p0 c0 {7,B} {13,B} {29,S} +10 C u0 p0 c0 {7,B} {11,B} {30,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {11,B} {13,B} {28,S} +13 C u0 p0 c0 {9,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C14H17-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {13,D} {21,S} +7 C u0 p0 c0 {1,S} {14,D} {22,S} +8 C u0 p0 c0 {5,B} {10,B} {24,S} +9 C u0 p0 c0 {5,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {12,B} {23,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {7,D} {30,S} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {9,B} {10,B} +7 C u0 p0 c0 {1,S} {14,D} {24,S} +8 C u0 p0 c0 {1,S} {15,D} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {26,S} +10 C u0 p0 c0 {6,B} {12,B} {30,S} +11 C u0 p0 c0 {9,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H17-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +3 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 C u0 p0 c0 {4,S} {9,B} {10,B} +7 C u0 p0 c0 {5,B} {16,B} {30,S} +8 C u0 p0 c0 {5,B} {14,B} {32,S} +9 C u0 p0 c0 {6,B} {11,B} {24,S} +10 C u0 p0 c0 {6,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {13,B} {26,S} +12 C u0 p0 c0 {10,B} {13,B} {27,S} +13 C u0 p0 c0 {11,B} {12,B} {28,S} +14 C u0 p0 c0 {8,B} {15,B} {29,S} +15 C u0 p0 c0 {14,B} {16,B} {31,S} +16 C u0 p0 c0 {7,B} {15,B} {33,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {8,S} +33 H u0 p0 c0 {16,S} + +C17H19-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {18,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {5,S} {24,S} {25,S} {26,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {5,S} {10,B} {11,B} +8 C u0 p0 c0 {6,B} {15,B} {32,S} +9 C u0 p0 c0 {6,B} {17,B} {33,S} +10 C u0 p0 c0 {7,B} {12,B} {27,S} +11 C u0 p0 c0 {7,B} {13,B} {28,S} +12 C u0 p0 c0 {10,B} {14,B} {29,S} +13 C u0 p0 c0 {11,B} {14,B} {30,S} +14 C u0 p0 c0 {12,B} {13,B} {31,S} +15 C u0 p0 c0 {8,B} {16,B} {34,S} +16 C u0 p0 c0 {15,B} {17,B} {35,S} +17 C u0 p0 c0 {9,B} {16,B} {36,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {8,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} + +C18H21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {6,S} {27,S} {28,S} {29,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 C u0 p0 c0 {6,S} {11,B} {12,B} +9 C u0 p0 c0 {7,B} {16,B} {36,S} +10 C u0 p0 c0 {7,B} {18,B} {39,S} +11 C u0 p0 c0 {8,B} {13,B} {30,S} +12 C u0 p0 c0 {8,B} {14,B} {31,S} +13 C u0 p0 c0 {11,B} {15,B} {32,S} +14 C u0 p0 c0 {12,B} {15,B} {33,S} +15 C u0 p0 c0 {13,B} {14,B} {34,S} +16 C u0 p0 c0 {9,B} {17,B} {35,S} +17 C u0 p0 c0 {16,B} {18,B} {37,S} +18 C u0 p0 c0 {10,B} {17,B} {38,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {9,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {10,S} + +C12H13-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {20,S} +7 C u0 p0 c0 {5,B} {10,B} {23,S} +8 C u0 p0 c0 {6,B} {9,B} {21,S} +9 C u0 p0 c0 {8,B} {10,B} {22,S} +10 C u0 p0 c0 {7,B} {9,B} {24,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {12,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {10,B} {26,S} +8 C u0 p0 c0 {6,B} {11,B} {27,S} +9 C u0 p0 c0 {10,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {9,B} {24,S} +11 C u0 p0 c0 {8,B} {9,B} {25,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} + +C14H17-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {30,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} + +C11H13-5 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,B} {7,B} +5 *3 C u0 p0 c0 {1,S} {11,D} {17,S} +6 C u0 p0 c0 {4,B} {8,B} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {22,S} +11 C u0 p0 c0 {5,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C12H15-5 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *3 C u0 p0 c0 {1,S} {2,S} {12,D} +6 C u0 p0 c0 {4,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {10,B} {23,S} +8 C u0 p0 c0 {6,B} {9,B} {24,S} +9 C u0 p0 c0 {8,B} {11,B} {21,S} +10 C u0 p0 c0 {7,B} {11,B} {22,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {5,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C15H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {16,S} {17,S} +2 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +5 C u0 p0 c0 {3,S} {8,B} {9,B} +6 C u0 p0 c0 {4,B} {14,B} {29,S} +7 C u0 p0 c0 {4,B} {15,B} {30,S} +8 C u0 p0 c0 {5,B} {10,B} {21,S} +9 C u0 p0 c0 {5,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {12,B} {23,S} +11 C u0 p0 c0 {9,B} {12,B} {24,S} +12 C u0 p0 c0 {10,B} {11,B} {25,S} +13 C u0 p0 c0 {14,B} {15,B} {28,S} +14 C u0 p0 c0 {6,B} {13,B} {26,S} +15 C u0 p0 c0 {7,B} {13,B} {27,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {15,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {7,S} + +C5H7-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C6H9-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {2,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C7H11-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C8H13-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C7H9-31 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u1 p0 c0 {2,S} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 *2 C u1 p0 c0 {2,S} {7,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {7,D} {18,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H11-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,D} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {3,D} {18,S} {19,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 *2 C u1 p0 c0 {2,S} {9,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {4,D} {21,S} {22,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H11-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {9,B} {17,S} +5 C u0 p0 c0 {3,B} {8,B} {20,S} +6 *2 C u1 p0 c0 {2,S} {10,S} {16,S} +7 C u0 p0 c0 {8,B} {9,B} {18,S} +8 C u0 p0 c0 {5,B} {7,B} {19,S} +9 C u0 p0 c0 {4,B} {7,B} {21,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} + +C12H13-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {8,B} {20,S} +6 C u0 p0 c0 {4,B} {9,B} {24,S} +7 *2 C u1 p0 c0 {2,S} {11,S} {19,S} +8 C u0 p0 c0 {5,B} {10,B} {21,S} +9 C u0 p0 c0 {6,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {12,S} + +C13H15-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {23,S} +7 C u0 p0 c0 {5,B} {11,B} {24,S} +8 *2 C u1 p0 c0 {2,S} {12,S} {22,S} +9 C u0 p0 c0 {6,B} {10,B} {25,S} +10 C u0 p0 c0 {9,B} {11,B} {26,S} +11 C u0 p0 c0 {7,B} {10,B} {27,S} +12 C u0 p0 c0 {8,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C7H7-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {4,T} {14,S} +7 C u0 p0 c0 {5,T} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} + +C8H9-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {2,S} {6,S} {15,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {17,S} +8 C u0 p0 c0 {6,T} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} + +C9H11-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {7,S} {18,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {19,S} +9 C u0 p0 c0 {7,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C6H7-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +C7H9-32 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C5H6-3 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +C6H9-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} + +C7H11-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} + +C8H13-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} + +C9H15-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} + +C8H11-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +7 C u0 p0 c0 {1,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H13-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {4,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {5,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H13-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +6 C u0 p0 c0 {4,B} {10,B} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {9,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {23,S} +10 C u0 p0 c0 {6,B} {8,B} {24,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {4,S} {12,S} +7 C u0 p0 c0 {5,B} {11,B} {23,S} +8 C u0 p0 c0 {5,B} {10,B} {26,S} +9 C u0 p0 c0 {10,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {25,S} +11 C u0 p0 c0 {7,B} {9,B} {27,S} +12 C u0 p0 c0 {6,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {13,S} +8 C u0 p0 c0 {6,B} {11,B} {26,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {11,B} {12,B} {27,S} +11 C u0 p0 c0 {8,B} {10,B} {28,S} +12 C u0 p0 c0 {9,B} {10,B} {30,S} +13 C u0 p0 c0 {7,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C8H9-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {2,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {17,S} +8 C u0 p0 c0 {6,T} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} + +C9H11-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {20,S} +9 C u0 p0 c0 {7,T} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} + +C10H13-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {23,S} +10 C u0 p0 c0 {8,T} {22,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {9,S} + +C7H9-33 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {6,S} +4 *3 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-6 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C11H11-3 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +5 C u0 p0 c0 {3,B} {8,B} {20,S} +6 C u0 p0 c0 {3,B} {9,B} {21,S} +7 C u0 p0 c0 {8,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {6,B} {7,B} {19,S} +10 C u0 p0 c0 {4,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} + +C4H7-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C5H9-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,D} {13,S} {14,S} +5 *2 C u1 p0 c0 {2,S} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C6H11-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,D} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C7H13-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,D} {19,S} {20,S} +7 *2 C u1 p0 c0 {2,S} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C7H11-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {7,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {2,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C8H13-11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {8,D} {20,S} {21,S} +8 *2 C u1 p0 c0 {2,S} {7,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C8H11-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {8,D} {18,S} {19,S} +8 *2 C u1 p0 c0 {2,S} {7,D} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C9H13-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 C u0 p0 c0 {1,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {4,D} {19,S} {20,S} +8 C u0 p0 c0 {9,D} {21,S} {22,S} +9 *2 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H11-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {19,S} +9 C u0 p0 c0 {10,D} {20,S} {21,S} +10 *2 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C11H13-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {11,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {9,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {22,S} +7 C u0 p0 c0 {6,B} {8,B} {19,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {5,B} {8,B} {21,S} +10 C u0 p0 c0 {11,D} {23,S} {24,S} +11 *2 C u1 p0 c0 {2,S} {10,D} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} + +C12H15-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {10,B} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {9,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {8,B} {24,S} +10 C u0 p0 c0 {6,B} {8,B} {25,S} +11 C u0 p0 c0 {12,D} {26,S} {27,S} +12 *2 C u1 p0 c0 {2,S} {11,D} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} + +C7H9-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,D} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {4,D} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} + +C8H11-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,D} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {5,D} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C5H7-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 *2 C u1 p0 c0 {1,S} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C6H9-17 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C4H9-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C5H11-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C6H13-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 *2 C u1 p0 c0 {2,S} {18,S} {19,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +C7H15-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +7 *2 C u1 p0 c0 {2,S} {21,S} {22,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} + +C7H13-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 *2 C u1 p0 c0 {2,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 *2 C u1 p0 c0 {2,S} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C8H13-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 *2 C u1 p0 c0 {1,S} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 *2 C u1 p0 c0 {2,S} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H13-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {9,B} {17,S} +6 C u0 p0 c0 {4,B} {8,B} {20,S} +7 C u0 p0 c0 {8,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {7,B} {19,S} +9 C u0 p0 c0 {5,B} {7,B} {21,S} +10 *2 C u1 p0 c0 {1,S} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +C11H15-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {24,S} +8 C u0 p0 c0 {7,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 *2 C u1 p0 c0 {2,S} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C12H17-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {10,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {26,S} +11 C u0 p0 c0 {7,B} {9,B} {27,S} +12 *2 C u1 p0 c0 {2,S} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C6H9-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C7H11-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {1,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C8H13-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C5H9-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *2 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {1,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C5H11-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +C6H13-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {19,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} + +C7H15-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {22,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} + +C8H17-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {25,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} + +C8H15-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {20,S} +7 C u0 p0 c0 {2,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {23,S} +8 C u0 p0 c0 {1,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C9H15-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +6 C u0 p0 c0 {2,S} {8,D} {19,S} +7 C u0 p0 c0 {2,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {21,S} +7 C u0 p0 c0 {1,S} {9,D} {22,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H15-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {5,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C12H17-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {24,S} +8 C u0 p0 c0 {6,B} {11,B} {28,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {11,B} {12,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 C u0 p0 c0 {9,B} {10,B} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} + +C13H19-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {6,S} {27,S} +9 C u0 p0 c0 {7,B} {12,B} {31,S} +10 C u0 p0 c0 {7,B} {13,B} {32,S} +11 C u0 p0 c0 {12,B} {13,B} {28,S} +12 C u0 p0 c0 {9,B} {11,B} {29,S} +13 C u0 p0 c0 {10,B} {11,B} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} + +C7H11-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {17,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C8H13-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {20,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C9H15-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {23,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} + +C6H11-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {14,S} +5 *3 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *3 C u0 p0 c0 {1,S} {3,S} {7,D} +6 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C10H13-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +6 C u0 p0 c0 {4,B} {8,B} {19,S} +7 C u0 p0 c0 {4,B} {10,B} {22,S} +8 C u0 p0 c0 {6,B} {9,B} {20,S} +9 C u0 p0 c0 {8,B} {10,B} {21,S} +10 C u0 p0 c0 {7,B} {9,B} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C5H10 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *1 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} + +C6H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} + +C7H15-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} + +C8H17-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} + +C9H19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +9 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} + +C8H15-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {2,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C10H19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {10,D} {27,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} + +C10H17-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {2,S} {9,D} {22,S} +8 C u0 p0 c0 {2,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C12H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} + +C13H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {14,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {29,S} +10 C u0 p0 c0 {8,B} {13,B} {32,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {11,B} {13,B} {30,S} +13 C u0 p0 c0 {10,B} {12,B} {31,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {10,S} + +C14H21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {8,S} {28,S} {29,S} {30,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {12,B} {31,S} +11 C u0 p0 c0 {9,B} {14,B} {33,S} +12 C u0 p0 c0 {10,B} {13,B} {32,S} +13 C u0 p0 c0 {12,B} {14,B} {34,S} +14 C u0 p0 c0 {11,B} {13,B} {35,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} + +C8H13-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} + +C9H15-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} + +C10H17-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} + +C7H13-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *3 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *3 C u0 p0 c0 {1,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C11H15-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {11,B} {24,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C5H8-2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C6H11-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 *2 C u1 p0 c0 {2,S} {8,S} {23,S} +8 C u0 p0 c0 {7,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C8H13-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {16,S} +5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {7,S} {19,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 *2 C u1 p0 c0 {2,S} {8,S} {22,S} +8 C u0 p0 c0 {7,S} {10,D} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H15-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {17,S} +6 C u0 p0 c0 {2,S} {8,D} {18,S} +7 C u0 p0 c0 {4,S} {10,D} {19,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {5,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C11H17-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {21,S} +6 C u0 p0 c0 {1,S} {9,D} {19,S} +7 C u0 p0 c0 {1,S} {10,D} {20,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H15-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {11,S} {19,S} +6 C u0 p0 c0 {4,B} {10,B} {23,S} +7 C u0 p0 c0 {4,B} {8,B} {25,S} +8 C u0 p0 c0 {7,B} {9,B} {21,S} +9 C u0 p0 c0 {8,B} {10,B} {22,S} +10 C u0 p0 c0 {6,B} {9,B} {24,S} +11 C u0 p0 c0 {5,S} {12,D} {20,S} +12 C u0 p0 c0 {11,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {14,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {12,S} {22,S} +7 C u0 p0 c0 {5,B} {10,B} {24,S} +8 C u0 p0 c0 {5,B} {9,B} {28,S} +9 C u0 p0 c0 {8,B} {11,B} {25,S} +10 C u0 p0 c0 {7,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {6,S} {13,D} {23,S} +13 C u0 p0 c0 {12,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {13,S} {25,S} +8 C u0 p0 c0 {6,B} {11,B} {28,S} +9 C u0 p0 c0 {6,B} {10,B} {29,S} +10 C u0 p0 c0 {9,B} {12,B} {27,S} +11 C u0 p0 c0 {8,B} {12,B} {30,S} +12 C u0 p0 c0 {10,B} {11,B} {31,S} +13 C u0 p0 c0 {7,S} {14,D} {26,S} +14 C u0 p0 c0 {13,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C8H11-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {15,S} +5 C u0 p0 c0 {4,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {6,S} {18,S} +6 C u0 p0 c0 {5,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {21,S} +7 C u0 p0 c0 {6,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C7H11-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {7,D} +5 *2 C u1 p0 c0 {1,S} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C11H13-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {10,S} {16,S} +5 C u0 p0 c0 {3,B} {9,B} {21,S} +6 C u0 p0 c0 {3,B} {8,B} {22,S} +7 C u0 p0 c0 {8,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {7,B} {19,S} +9 C u0 p0 c0 {5,B} {7,B} {20,S} +10 C u0 p0 c0 {4,S} {11,D} {17,S} +11 C u0 p0 c0 {10,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C6H10 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C7H13-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C10H19-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {27,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} + +C9H15-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {2,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,D} {22,S} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {26,S} {27,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} + +C11H19-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {9,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {7,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {29,S} {30,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} + +C11H17-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +6 C u0 p0 c0 {2,S} {9,D} {20,S} +7 C u0 p0 c0 {2,S} {10,D} {21,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {1,S} {11,D} {24,S} +9 C u0 p0 c0 {6,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C13H17-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {24,S} +8 C u0 p0 c0 {6,B} {12,B} {25,S} +9 C u0 p0 c0 {5,S} {13,D} {23,S} +10 C u0 p0 c0 {11,B} {12,B} {26,S} +11 C u0 p0 c0 {7,B} {10,B} {27,S} +12 C u0 p0 c0 {8,B} {10,B} {28,S} +13 C u0 p0 c0 {9,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {11,B} {29,S} +9 C u0 p0 c0 {7,B} {13,B} {31,S} +10 C u0 p0 c0 {6,S} {14,D} {26,S} +11 C u0 p0 c0 {8,B} {12,B} {27,S} +12 C u0 p0 c0 {11,B} {13,B} {28,S} +13 C u0 p0 c0 {9,B} {12,B} {30,S} +14 C u0 p0 c0 {10,D} {32,S} {33,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {11,S} +8 C u0 p0 c0 {1,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {13,B} {33,S} +10 C u0 p0 c0 {8,B} {12,B} {34,S} +11 C u0 p0 c0 {7,S} {15,D} {29,S} +12 C u0 p0 c0 {10,B} {14,B} {30,S} +13 C u0 p0 c0 {9,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {11,D} {35,S} {36,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C9H13-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C8H13-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *3 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 *3 C u0 p0 c0 {1,S} {3,S} {8,D} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C12H15-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {11,B} {24,S} +7 C u0 p0 c0 {5,B} {10,B} {25,S} +8 C u0 p0 c0 {4,S} {12,D} {20,S} +9 C u0 p0 c0 {10,B} {11,B} {22,S} +10 C u0 p0 c0 {7,B} {9,B} {21,S} +11 C u0 p0 c0 {6,B} {9,B} {23,S} +12 C u0 p0 c0 {8,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C7H10-3 +1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {11,S} +4 C u0 p0 c0 {2,S} {7,D} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 C u0 p0 c0 {4,D} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +C8H13-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {8,D} {16,S} +6 C u0 p0 c0 {4,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {9,D} {22,S} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {10,D} {25,S} +9 C u0 p0 c0 {7,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C10H15-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,D} {17,S} +6 C u0 p0 c0 {4,S} {9,D} {18,S} +7 C u0 p0 c0 {4,S} {10,D} {19,S} +8 C u0 p0 c0 {5,D} {24,S} {25,S} +9 C u0 p0 c0 {6,D} {20,S} {21,S} +10 C u0 p0 c0 {7,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} + +C11H17-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {9,D} {20,S} +7 C u0 p0 c0 {5,S} {10,D} {21,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {27,S} {28,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {8,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} + +C12H19-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {6,S} {11,D} {24,S} +9 C u0 p0 c0 {6,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {30,S} {31,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {9,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} + +C12H17-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {10,D} {19,S} +7 C u0 p0 c0 {4,S} {12,D} {20,S} +8 C u0 p0 c0 {4,S} {11,D} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {24,S} {25,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {7,D} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C13H19-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 C u0 p0 c0 {1,S} {11,D} {22,S} +8 C u0 p0 c0 {5,S} {12,D} {23,S} +9 C u0 p0 c0 {5,S} {13,D} {24,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {27,S} {28,S} +12 C u0 p0 c0 {8,D} {29,S} {30,S} +13 C u0 p0 c0 {9,D} {31,S} {32,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C14H17-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {12,B} {24,S} +7 C u0 p0 c0 {5,B} {11,B} {27,S} +8 C u0 p0 c0 {4,S} {13,D} {21,S} +9 C u0 p0 c0 {4,S} {14,D} {22,S} +10 C u0 p0 c0 {11,B} {12,B} {23,S} +11 C u0 p0 c0 {7,B} {10,B} {25,S} +12 C u0 p0 c0 {6,B} {10,B} {26,S} +13 C u0 p0 c0 {8,D} {28,S} {29,S} +14 C u0 p0 c0 {9,D} {30,S} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {12,B} {27,S} +8 C u0 p0 c0 {6,B} {11,B} {28,S} +9 C u0 p0 c0 {5,S} {14,D} {24,S} +10 C u0 p0 c0 {5,S} {15,D} {25,S} +11 C u0 p0 c0 {8,B} {13,B} {26,S} +12 C u0 p0 c0 {7,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {9,D} {31,S} {32,S} +15 C u0 p0 c0 {10,D} {33,S} {34,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {10,S} {11,S} +8 C u0 p0 c0 {6,B} {12,B} {32,S} +9 C u0 p0 c0 {6,B} {13,B} {33,S} +10 C u0 p0 c0 {7,S} {15,D} {27,S} +11 C u0 p0 c0 {7,S} {16,D} {28,S} +12 C u0 p0 c0 {8,B} {14,B} {29,S} +13 C u0 p0 c0 {9,B} {14,B} {30,S} +14 C u0 p0 c0 {12,B} {13,B} {31,S} +15 C u0 p0 c0 {10,D} {34,S} {35,S} +16 C u0 p0 c0 {11,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {8,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C10H13-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {8,D} {17,S} +6 C u0 p0 c0 {4,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,D} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {9,D} {23,S} +8 C u0 p0 c0 {6,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C9H13-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +4 *3 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {3,S} {9,D} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {9,D} {18,S} +7 C u0 p0 c0 {5,S} {10,D} {19,S} +8 C u0 p0 c0 {4,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C13H15-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +4 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {10,B} {23,S} +6 C u0 p0 c0 {4,B} {11,B} {24,S} +7 C u0 p0 c0 {3,S} {12,D} {18,S} +8 C u0 p0 c0 {3,S} {13,D} {19,S} +9 C u0 p0 c0 {10,B} {11,B} {21,S} +10 C u0 p0 c0 {5,B} {9,B} {20,S} +11 C u0 p0 c0 {6,B} {9,B} {22,S} +12 C u0 p0 c0 {7,D} {25,S} {26,S} +13 C u0 p0 c0 {8,D} {27,S} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C10H13-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +6 C u0 p0 c0 {4,B} {10,B} {22,S} +7 C u0 p0 c0 {4,B} {8,B} {23,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {8,B} {10,B} {20,S} +10 C u0 p0 c0 {6,B} {9,B} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} + +C11H15-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +7 C u0 p0 c0 {5,B} {11,B} {22,S} +8 C u0 p0 c0 {5,B} {9,B} {26,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {24,S} +11 C u0 p0 c0 {7,B} {10,B} {25,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} + +C12H17-11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {14,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {26,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} + +C13H19-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {14,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {7,S} {27,S} +9 C u0 p0 c0 {7,B} {11,B} {30,S} +10 C u0 p0 c0 {7,B} {13,B} {32,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {11,B} {13,B} {29,S} +13 C u0 p0 c0 {10,B} {12,B} {31,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {10,S} + +C12H15-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {20,S} +6 C u0 p0 c0 {2,S} {12,D} {19,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {4,B} {10,B} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {24,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {23,S} +7 C u0 p0 c0 {1,S} {13,D} {22,S} +8 C u0 p0 c0 {5,B} {11,B} {24,S} +9 C u0 p0 c0 {5,B} {10,B} {26,S} +10 C u0 p0 c0 {9,B} {12,B} {25,S} +11 C u0 p0 c0 {8,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {26,S} +8 C u0 p0 c0 {1,S} {14,D} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {6,B} {12,B} {30,S} +11 C u0 p0 c0 {9,B} {13,B} {28,S} +12 C u0 p0 c0 {10,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C14H17-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {22,S} +6 C u0 p0 c0 {2,S} {13,D} {20,S} +7 C u0 p0 c0 {2,S} {14,D} {21,S} +8 C u0 p0 c0 {4,B} {11,B} {23,S} +9 C u0 p0 c0 {4,B} {10,B} {26,S} +10 C u0 p0 c0 {9,B} {12,B} {24,S} +11 C u0 p0 c0 {8,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {7,D} {30,S} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {25,S} +7 C u0 p0 c0 {1,S} {14,D} {23,S} +8 C u0 p0 c0 {1,S} {15,D} {24,S} +9 C u0 p0 c0 {5,B} {11,B} {26,S} +10 C u0 p0 c0 {5,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {13,B} {28,S} +12 C u0 p0 c0 {10,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H17-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {23,S} +7 C u0 p0 c0 {4,B} {11,B} {24,S} +8 C u0 p0 c0 {4,B} {12,B} {25,S} +9 C u0 p0 c0 {5,B} {14,B} {29,S} +10 C u0 p0 c0 {5,B} {15,B} {30,S} +11 C u0 p0 c0 {7,B} {13,B} {26,S} +12 C u0 p0 c0 {8,B} {13,B} {27,S} +13 C u0 p0 c0 {11,B} {12,B} {28,S} +14 C u0 p0 c0 {9,B} {16,B} {31,S} +15 C u0 p0 c0 {10,B} {16,B} {32,S} +16 C u0 p0 c0 {14,B} {15,B} {33,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} + +C17H19-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {18,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {7,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {26,S} +8 C u0 p0 c0 {5,B} {12,B} {27,S} +9 C u0 p0 c0 {5,B} {14,B} {29,S} +10 C u0 p0 c0 {6,B} {15,B} {32,S} +11 C u0 p0 c0 {6,B} {17,B} {34,S} +12 C u0 p0 c0 {8,B} {13,B} {28,S} +13 C u0 p0 c0 {12,B} {14,B} {30,S} +14 C u0 p0 c0 {9,B} {13,B} {31,S} +15 C u0 p0 c0 {10,B} {16,B} {33,S} +16 C u0 p0 c0 {15,B} {17,B} {35,S} +17 C u0 p0 c0 {11,B} {16,B} {36,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} + +C18H21-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 C u0 p0 c0 {8,S} {11,B} {12,B} +8 *2 C u1 p0 c0 {2,S} {7,S} {29,S} +9 C u0 p0 c0 {6,B} {13,B} {32,S} +10 C u0 p0 c0 {6,B} {15,B} {34,S} +11 C u0 p0 c0 {7,B} {16,B} {38,S} +12 C u0 p0 c0 {7,B} {18,B} {39,S} +13 C u0 p0 c0 {9,B} {14,B} {30,S} +14 C u0 p0 c0 {13,B} {15,B} {31,S} +15 C u0 p0 c0 {10,B} {14,B} {33,S} +16 C u0 p0 c0 {11,B} {17,B} {35,S} +17 C u0 p0 c0 {16,B} {18,B} {36,S} +18 C u0 p0 c0 {12,B} {17,B} {37,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {11,S} +39 H u0 p0 c0 {12,S} + +C12H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +6 C u0 p0 c0 {4,B} {9,B} {22,S} +7 C u0 p0 c0 {4,B} {8,B} {24,S} +8 C u0 p0 c0 {7,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {10,B} {21,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} + +C13H15-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {12,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {22,S} +7 C u0 p0 c0 {5,B} {10,B} {24,S} +8 C u0 p0 c0 {5,B} {9,B} {27,S} +9 C u0 p0 c0 {8,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} + +C14H17-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {25,S} +8 C u0 p0 c0 {6,B} {10,B} {27,S} +9 C u0 p0 c0 {6,B} {12,B} {28,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {29,S} +12 C u0 p0 c0 {9,B} {11,B} {30,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C11H13-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +5 *3 C u0 p0 c0 {1,S} {11,D} {16,S} +6 C u0 p0 c0 {3,B} {8,B} {20,S} +7 C u0 p0 c0 {3,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 C u0 p0 c0 {5,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C12H15-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {12,D} +5 C u0 p0 c0 {6,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {20,S} +7 C u0 p0 c0 {5,B} {10,B} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {24,S} +9 C u0 p0 c0 {10,B} {11,B} {21,S} +10 C u0 p0 c0 {7,B} {9,B} {22,S} +11 C u0 p0 c0 {8,B} {9,B} {25,S} +12 C u0 p0 c0 {4,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C15H15-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +3 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {20,S} +6 C u0 p0 c0 {3,B} {10,B} {21,S} +7 C u0 p0 c0 {3,B} {12,B} {24,S} +8 C u0 p0 c0 {4,B} {14,B} {27,S} +9 C u0 p0 c0 {4,B} {13,B} {30,S} +10 C u0 p0 c0 {6,B} {11,B} {22,S} +11 C u0 p0 c0 {10,B} {12,B} {23,S} +12 C u0 p0 c0 {7,B} {11,B} {25,S} +13 C u0 p0 c0 {9,B} {15,B} {26,S} +14 C u0 p0 c0 {8,B} {15,B} {28,S} +15 C u0 p0 c0 {13,B} {14,B} {29,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {9,S} + +C10H12 +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {2,S} {3,D} {17,S} +6 C u0 p0 c0 {4,B} {8,B} {18,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {7,S} + +C11H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {10,B} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {11,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} + +C12H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {27,S} +9 C u0 p0 c0 {7,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {10,B} {12,B} {26,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} + +C13H19-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {28,S} +10 C u0 p0 c0 {8,B} {13,B} {30,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {11,B} {13,B} {31,S} +13 C u0 p0 c0 {10,B} {12,B} {32,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} + +C14H21-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +6 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {28,S} {29,S} {30,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {12,B} {33,S} +11 C u0 p0 c0 {9,B} {14,B} {35,S} +12 C u0 p0 c0 {10,B} {13,B} {31,S} +13 C u0 p0 c0 {12,B} {14,B} {32,S} +14 C u0 p0 c0 {11,B} {13,B} {34,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {11,S} + +C13H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {8,B} {9,B} +7 C u0 p0 c0 {2,S} {13,D} {23,S} +8 C u0 p0 c0 {6,B} {12,B} {26,S} +9 C u0 p0 c0 {6,B} {10,B} {27,S} +10 C u0 p0 c0 {9,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {25,S} +12 C u0 p0 c0 {8,B} {11,B} {28,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {15,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {9,B} {10,B} +8 C u0 p0 c0 {2,S} {14,D} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {27,S} +10 C u0 p0 c0 {7,B} {13,B} {31,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {11,B} {13,B} {29,S} +13 C u0 p0 c0 {10,B} {12,B} {30,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {10,B} {11,B} +9 C u0 p0 c0 {1,S} {15,D} {29,S} +10 C u0 p0 c0 {8,B} {13,B} {31,S} +11 C u0 p0 c0 {8,B} {12,B} {33,S} +12 C u0 p0 c0 {11,B} {14,B} {30,S} +13 C u0 p0 c0 {10,B} {14,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {34,S} +15 C u0 p0 c0 {9,D} {35,S} {36,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C15H19-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {9,B} {10,B} +7 C u0 p0 c0 {2,S} {14,D} {24,S} +8 C u0 p0 c0 {2,S} {15,D} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {6,B} {12,B} {30,S} +11 C u0 p0 c0 {9,B} {13,B} {26,S} +12 C u0 p0 c0 {10,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {10,B} {11,B} +8 C u0 p0 c0 {1,S} {15,D} {27,S} +9 C u0 p0 c0 {1,S} {16,D} {28,S} +10 C u0 p0 c0 {7,B} {12,B} {29,S} +11 C u0 p0 c0 {7,B} {13,B} {33,S} +12 C u0 p0 c0 {10,B} {14,B} {30,S} +13 C u0 p0 c0 {11,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {9,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C17H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {5,S} {24,S} {25,S} {26,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 C u0 p0 c0 {5,S} {10,B} {11,B} +8 C u0 p0 c0 {6,B} {12,B} {27,S} +9 C u0 p0 c0 {6,B} {13,B} {28,S} +10 C u0 p0 c0 {7,B} {16,B} {33,S} +11 C u0 p0 c0 {7,B} {15,B} {36,S} +12 C u0 p0 c0 {8,B} {14,B} {29,S} +13 C u0 p0 c0 {9,B} {14,B} {30,S} +14 C u0 p0 c0 {12,B} {13,B} {31,S} +15 C u0 p0 c0 {11,B} {17,B} {32,S} +16 C u0 p0 c0 {10,B} {17,B} {34,S} +17 C u0 p0 c0 {15,B} {16,B} {35,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {11,S} + +C18H21-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {19,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {6,S} {27,S} {28,S} {29,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 C u0 p0 c0 {6,S} {11,B} {12,B} +9 C u0 p0 c0 {7,B} {17,B} {38,S} +10 C u0 p0 c0 {7,B} {18,B} {39,S} +11 C u0 p0 c0 {8,B} {13,B} {32,S} +12 C u0 p0 c0 {8,B} {15,B} {34,S} +13 C u0 p0 c0 {11,B} {14,B} {30,S} +14 C u0 p0 c0 {13,B} {15,B} {31,S} +15 C u0 p0 c0 {12,B} {14,B} {33,S} +16 C u0 p0 c0 {17,B} {18,B} {35,S} +17 C u0 p0 c0 {9,B} {16,B} {36,S} +18 C u0 p0 c0 {10,B} {16,B} {37,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {12,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {9,S} +39 H u0 p0 c0 {10,S} + +C19H23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {27,S} {28,S} {29,S} +6 C u0 p0 c0 {7,S} {30,S} {31,S} {32,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {9,S} +8 C u0 p0 c0 {1,S} {10,B} {11,B} +9 C u0 p0 c0 {7,S} {12,B} {13,B} +10 C u0 p0 c0 {8,B} {14,B} {33,S} +11 C u0 p0 c0 {8,B} {16,B} {35,S} +12 C u0 p0 c0 {9,B} {18,B} {38,S} +13 C u0 p0 c0 {9,B} {19,B} {40,S} +14 C u0 p0 c0 {10,B} {15,B} {34,S} +15 C u0 p0 c0 {14,B} {16,B} {36,S} +16 C u0 p0 c0 {11,B} {15,B} {37,S} +17 C u0 p0 c0 {18,B} {19,B} {39,S} +18 C u0 p0 c0 {12,B} {17,B} {41,S} +19 C u0 p0 c0 {13,B} {17,B} {42,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {13,S} +41 H u0 p0 c0 {18,S} +42 H u0 p0 c0 {19,S} + +C13H15-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {26,S} +8 C u0 p0 c0 {6,B} {9,B} {27,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {24,S} +11 C u0 p0 c0 {7,B} {10,B} {25,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} + +C14H17-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {13,S} {16,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {29,S} +9 C u0 p0 c0 {7,B} {11,B} {30,S} +10 C u0 p0 c0 {8,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} + +C15H19-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {12,B} {31,S} +10 C u0 p0 c0 {8,B} {13,B} {33,S} +11 C u0 p0 c0 {12,B} {13,B} {29,S} +12 C u0 p0 c0 {9,B} {11,B} {30,S} +13 C u0 p0 c0 {10,B} {11,B} {32,S} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {15,S} + +C12H15-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {7,B} {8,B} +6 *3 C u0 p0 c0 {1,S} {12,D} {20,S} +7 C u0 p0 c0 {5,B} {11,B} {21,S} +8 C u0 p0 c0 {5,B} {9,B} {22,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {24,S} +11 C u0 p0 c0 {7,B} {10,B} {25,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 *3 C u0 p0 c0 {1,S} {3,S} {13,D} +7 C u0 p0 c0 {5,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {11,B} {25,S} +9 C u0 p0 c0 {7,B} {12,B} {26,S} +10 C u0 p0 c0 {11,B} {12,B} {24,S} +11 C u0 p0 c0 {8,B} {10,B} {27,S} +12 C u0 p0 c0 {9,B} {10,B} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C16H17-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {17,S} +2 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {4,S} {9,B} {10,B} +7 C u0 p0 c0 {5,B} {11,B} {24,S} +8 C u0 p0 c0 {5,B} {13,B} {26,S} +9 C u0 p0 c0 {6,B} {15,B} {29,S} +10 C u0 p0 c0 {6,B} {16,B} {33,S} +11 C u0 p0 c0 {7,B} {12,B} {25,S} +12 C u0 p0 c0 {11,B} {13,B} {27,S} +13 C u0 p0 c0 {8,B} {12,B} {28,S} +14 C u0 p0 c0 {15,B} {16,B} {30,S} +15 C u0 p0 c0 {9,B} {14,B} {31,S} +16 C u0 p0 c0 {10,B} {14,B} {32,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {10,S} + +C5H6-4 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +C6H9-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C7H11-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C8H13-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C9H15-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 *2 C u1 p0 c0 {2,S} {8,S} {23,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} + +C8H11-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,D} {15,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {7,D} {18,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *2 C u1 p0 c0 {2,S} {9,S} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H13-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {8,D} {16,S} +5 C u0 p0 c0 {2,S} {7,D} {17,S} +6 *2 C u1 p0 c0 {1,S} {9,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {4,D} {21,S} {22,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {19,S} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 *2 C u1 p0 c0 {2,S} {10,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {5,D} {24,S} {25,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H13-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {11,S} {19,S} +6 C u0 p0 c0 {4,B} {8,B} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {14,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {12,S} {22,S} +7 C u0 p0 c0 {5,B} {10,B} {26,S} +8 C u0 p0 c0 {5,B} {11,B} {27,S} +9 C u0 p0 c0 {10,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {9,B} {24,S} +11 C u0 p0 c0 {8,B} {9,B} {25,S} +12 C u0 p0 c0 {6,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} + +C14H17-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {13,S} {25,S} +8 C u0 p0 c0 {6,B} {11,B} {26,S} +9 C u0 p0 c0 {6,B} {12,B} {30,S} +10 C u0 p0 c0 {11,B} {12,B} {27,S} +11 C u0 p0 c0 {8,B} {10,B} {28,S} +12 C u0 p0 c0 {9,B} {10,B} {29,S} +13 C u0 p0 c0 {7,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} + +C8H9-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {15,S} +5 C u0 p0 c0 {2,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {16,S} +8 C u0 p0 c0 {6,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C9H11-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {18,S} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {20,S} +9 C u0 p0 c0 {7,T} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} + +C10H13-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {21,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {23,S} +10 C u0 p0 c0 {8,T} {22,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {9,S} + +C7H9-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {1,S} {7,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C11H11-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {9,B} {20,S} +5 C u0 p0 c0 {3,B} {8,B} {21,S} +6 *2 C u1 p0 c0 {1,S} {10,S} {16,S} +7 C u0 p0 c0 {8,B} {9,B} {18,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {4,B} {7,B} {19,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {11,S} + +C6H8-8 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C7H11-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} + +C8H13-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} + +C9H15-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} + +C10H17-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} + +C9H13-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +6 C u0 p0 c0 {2,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +7 C u0 p0 c0 {2,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {10,S} +8 C u0 p0 c0 {1,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H15-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {10,S} +6 C u0 p0 c0 {2,S} {9,D} {20,S} +7 C u0 p0 c0 {2,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {5,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {11,S} +7 C u0 p0 c0 {1,S} {9,D} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {6,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H15-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {12,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {10,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {26,S} +11 C u0 p0 c0 {7,B} {9,B} {27,S} +12 C u0 p0 c0 {5,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +8 C u0 p0 c0 {6,B} {10,B} {27,S} +9 C u0 p0 c0 {6,B} {12,B} {28,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {29,S} +12 C u0 p0 c0 {9,B} {11,B} {30,S} +13 C u0 p0 c0 {7,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {8,S} {26,S} {27,S} {28,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {6,S} {14,S} +9 C u0 p0 c0 {7,B} {13,B} {29,S} +10 C u0 p0 c0 {7,B} {11,B} {31,S} +11 C u0 p0 c0 {10,B} {12,B} {30,S} +12 C u0 p0 c0 {11,B} {13,B} {32,S} +13 C u0 p0 c0 {9,B} {12,B} {33,S} +14 C u0 p0 c0 {8,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C9H11-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {20,S} +9 C u0 p0 c0 {7,T} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} + +C10H13-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {22,S} +10 C u0 p0 c0 {8,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} + +C11H15-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {9,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {25,S} +11 C u0 p0 c0 {9,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C8H11-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 *3 C u0 p0 c0 {1,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *3 C u0 p0 c0 {1,S} {3,S} {7,D} +6 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C12H13-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +6 C u0 p0 c0 {4,B} {10,B} {23,S} +7 C u0 p0 c0 {4,B} {9,B} {24,S} +8 C u0 p0 c0 {9,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {20,S} +10 C u0 p0 c0 {6,B} {8,B} {22,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} + +C4H6-3 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 *2 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C5H9-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,D} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C6H11-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,D} {16,S} {17,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C7H13-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {7,D} {19,S} {20,S} +7 *2 C u1 p0 c0 {2,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C8H15-11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {8,D} {22,S} {23,S} +8 *2 C u1 p0 c0 {2,S} {7,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C7H11-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {7,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C8H13-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {8,D} {20,S} {21,S} +8 *2 C u1 p0 c0 {2,S} {7,D} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C9H15-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 C u0 p0 c0 {9,D} {23,S} {24,S} +9 *2 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} + +C9H13-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {9,D} {21,S} {22,S} +9 *2 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H15-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {7,D} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {10,D} {24,S} {25,S} +10 *2 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C11H13-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {9,B} {20,S} +6 C u0 p0 c0 {4,B} {8,B} {22,S} +7 C u0 p0 c0 {8,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {7,B} {19,S} +9 C u0 p0 c0 {5,B} {7,B} {21,S} +10 C u0 p0 c0 {11,D} {23,S} {24,S} +11 *2 C u1 p0 c0 {1,S} {10,D} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} + +C12H15-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {12,S} {14,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {23,S} +7 C u0 p0 c0 {5,B} {8,B} {24,S} +8 C u0 p0 c0 {7,B} {10,B} {21,S} +9 C u0 p0 c0 {6,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {25,S} +11 C u0 p0 c0 {12,D} {26,S} {27,S} +12 *2 C u1 p0 c0 {2,S} {11,D} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} + +C13H17-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {26,S} +8 C u0 p0 c0 {6,B} {10,B} {28,S} +9 C u0 p0 c0 {10,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {25,S} +11 C u0 p0 c0 {7,B} {9,B} {27,S} +12 C u0 p0 c0 {13,D} {29,S} {30,S} +13 *2 C u1 p0 c0 {2,S} {12,D} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} + +C7H9-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,D} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {4,D} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} + +C8H11-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,D} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C9H13-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,D} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {6,D} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C6H9-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C7H11-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {7,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C10H11-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {18,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {7,B} {8,B} {17,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {5,B} {6,B} {16,S} +9 C u0 p0 c0 {10,D} {20,S} {21,S} +10 *2 C u1 p0 c0 {1,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C4H8-2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C5H11-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C6H13-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {1,S} {18,S} {19,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +C7H15-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {1,S} {21,S} {22,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} + +C8H17-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +8 *2 C u1 p0 c0 {2,S} {24,S} {25,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} + +C7H13-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 *2 C u1 p0 c0 {1,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {8,D} {19,S} +7 *2 C u1 p0 c0 {1,S} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {9,D} {22,S} +8 *2 C u1 p0 c0 {2,S} {23,S} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C9H15-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {8,D} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 *2 C u1 p0 c0 {1,S} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {9,D} {20,S} +7 C u0 p0 c0 {2,S} {10,D} {21,S} +8 *2 C u1 p0 c0 {1,S} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H15-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {20,S} +7 C u0 p0 c0 {5,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 *2 C u1 p0 c0 {1,S} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C12H17-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 *2 C u1 p0 c0 {1,S} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C13H19-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {11,B} {27,S} +9 C u0 p0 c0 {7,B} {10,B} {30,S} +10 C u0 p0 c0 {9,B} {12,B} {26,S} +11 C u0 p0 c0 {8,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 *2 C u1 p0 c0 {2,S} {31,S} {32,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C7H11-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C8H13-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 *2 C u1 p0 c0 {1,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C9H15-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 *2 C u1 p0 c0 {1,S} {22,S} {23,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} + +C6H11-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {13,S} +5 *2 C u1 p0 c0 {1,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *3 C u0 p0 c0 {1,S} {4,S} {7,D} +6 *2 C u1 p0 c0 {1,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C10H13-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {9,B} {20,S} +6 C u0 p0 c0 {4,B} {8,B} {21,S} +7 C u0 p0 c0 {8,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 C u0 p0 c0 {5,B} {7,B} {19,S} +10 *2 C u1 p0 c0 {1,S} {22,S} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +C5H10-2 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *2 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} + +C6H13-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {19,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} + +C7H15-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {22,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} + +C8H17-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {7,S} {25,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} + +C9H19-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} +9 *2 C u1 p0 c0 {2,S} {8,S} {28,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} + +C8H15-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {20,S} +7 C u0 p0 c0 {2,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {23,S} +8 C u0 p0 c0 {2,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C10H19-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {1,S} {7,S} {26,S} +9 C u0 p0 c0 {2,S} {10,D} {27,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} + +C10H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +7 C u0 p0 c0 {2,S} {9,D} {22,S} +8 C u0 p0 c0 {2,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {24,S} +8 C u0 p0 c0 {2,S} {10,D} {25,S} +9 C u0 p0 c0 {2,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {29,S} {30,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C12H17-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {5,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} + +C13H19-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {14,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {1,S} {6,S} {27,S} +9 C u0 p0 c0 {7,B} {11,B} {28,S} +10 C u0 p0 c0 {7,B} {13,B} {31,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {11,B} {13,B} {30,S} +13 C u0 p0 c0 {10,B} {12,B} {32,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} + +C14H21-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +7 C u0 p0 c0 {9,S} {27,S} {28,S} {29,S} +8 C u0 p0 c0 {1,S} {10,B} {11,B} +9 *2 C u1 p0 c0 {2,S} {7,S} {30,S} +10 C u0 p0 c0 {8,B} {13,B} {34,S} +11 C u0 p0 c0 {8,B} {14,B} {35,S} +12 C u0 p0 c0 {13,B} {14,B} {31,S} +13 C u0 p0 c0 {10,B} {12,B} {32,S} +14 C u0 p0 c0 {11,B} {12,B} {33,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {11,S} + +C8H13-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {20,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C9H15-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {23,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} + +C10H17-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {1,S} {7,S} {26,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {27,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} + +C7H13-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {17,S} +6 *3 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 *3 C u0 p0 c0 {1,S} {4,S} {8,D} +7 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C11H15-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {5,B} {11,B} {24,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C6H12 +1 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {6,D} +6 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} + +C7H15-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} + +C8H17-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} + +C9H19-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} +9 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} + +C10H21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +8 C u0 p0 c0 {10,S} {26,S} {27,S} {28,S} +9 C u0 p0 c0 {10,S} {29,S} {30,S} {31,S} +10 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {9,S} + +C9H17-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C10H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +9 C u0 p0 c0 {2,S} {10,D} {27,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} + +C11H21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +8 C u0 p0 c0 {9,S} {27,S} {28,S} {29,S} +9 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +10 C u0 p0 c0 {2,S} {11,D} {30,S} +11 C u0 p0 c0 {10,D} {31,S} {32,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {11,S} + +C11H19-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {10,D} {25,S} +9 C u0 p0 c0 {2,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C12H21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +8 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +9 C u0 p0 c0 {2,S} {11,D} {28,S} +10 C u0 p0 c0 {2,S} {12,D} {29,S} +11 C u0 p0 c0 {9,D} {30,S} {31,S} +12 C u0 p0 c0 {10,D} {32,S} {33,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C13H19-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {28,S} +10 C u0 p0 c0 {8,B} {12,B} {29,S} +11 C u0 p0 c0 {9,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {13,B} {31,S} +13 C u0 p0 c0 {11,B} {12,B} {32,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} + +C14H21-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {8,S} {28,S} {29,S} {30,S} +8 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +9 C u0 p0 c0 {2,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {12,B} {32,S} +11 C u0 p0 c0 {9,B} {14,B} {35,S} +12 C u0 p0 c0 {10,B} {13,B} {31,S} +13 C u0 p0 c0 {12,B} {14,B} {33,S} +14 C u0 p0 c0 {11,B} {13,B} {34,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {11,S} + +C15H23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {9,S} {28,S} {29,S} {30,S} +8 C u0 p0 c0 {9,S} {31,S} {32,S} {33,S} +9 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +10 C u0 p0 c0 {2,S} {11,B} {12,B} +11 C u0 p0 c0 {10,B} {13,B} {35,S} +12 C u0 p0 c0 {10,B} {15,B} {38,S} +13 C u0 p0 c0 {11,B} {14,B} {34,S} +14 C u0 p0 c0 {13,B} {15,B} {36,S} +15 C u0 p0 c0 {12,B} {14,B} {37,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {8,S} +33 H u0 p0 c0 {8,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {12,S} + +C9H15-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} + +C10H17-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} + +C11H19-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +8 C u0 p0 c0 {9,S} {27,S} {28,S} {29,S} +9 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {30,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {11,S} + +C8H15-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 *3 C u0 p0 c0 {1,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +7 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +8 *3 C u0 p0 c0 {1,S} {6,S} {9,D} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C12H17-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 *3 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {25,S} +9 C u0 p0 c0 {7,B} {12,B} {27,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {9,B} {11,B} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} + +C6H10-2 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u0 p0 c0 {3,D} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C7H13-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {8,S} {23,S} +8 C u0 p0 c0 {7,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C10H19-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +8 *2 C u1 p0 c0 {2,S} {9,S} {26,S} +9 C u0 p0 c0 {8,S} {10,D} {27,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} + +C9H15-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {18,S} +6 C u0 p0 c0 {2,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} + +C10H17-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {8,S} {21,S} +7 C u0 p0 c0 {2,S} {9,D} {22,S} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {26,S} {27,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} + +C11H19-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {9,S} {24,S} +8 C u0 p0 c0 {2,S} {10,D} {25,S} +9 C u0 p0 c0 {7,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {29,S} {30,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} + +C11H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {8,S} {19,S} +6 C u0 p0 c0 {2,S} {9,D} {20,S} +7 C u0 p0 c0 {2,S} {10,D} {21,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {25,S} {26,S} +10 C u0 p0 c0 {7,D} {27,S} {28,S} +11 C u0 p0 c0 {8,D} {23,S} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C12H19-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u1 p0 c0 {1,S} {9,S} {24,S} +7 C u0 p0 c0 {2,S} {10,D} {22,S} +8 C u0 p0 c0 {2,S} {11,D} {23,S} +9 C u0 p0 c0 {6,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C13H17-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {12,S} {22,S} +7 C u0 p0 c0 {5,B} {11,B} {27,S} +8 C u0 p0 c0 {5,B} {10,B} {28,S} +9 C u0 p0 c0 {10,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {25,S} +11 C u0 p0 c0 {7,B} {9,B} {26,S} +12 C u0 p0 c0 {6,S} {13,D} {23,S} +13 C u0 p0 c0 {12,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {13,S} {25,S} +8 C u0 p0 c0 {6,B} {10,B} {28,S} +9 C u0 p0 c0 {6,B} {11,B} {29,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {30,S} +12 C u0 p0 c0 {10,B} {11,B} {31,S} +13 C u0 p0 c0 {7,S} {14,D} {26,S} +14 C u0 p0 c0 {13,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {14,S} {28,S} +9 C u0 p0 c0 {7,B} {11,B} {31,S} +10 C u0 p0 c0 {7,B} {13,B} {34,S} +11 C u0 p0 c0 {9,B} {12,B} {30,S} +12 C u0 p0 c0 {11,B} {13,B} {32,S} +13 C u0 p0 c0 {10,B} {12,B} {33,S} +14 C u0 p0 c0 {8,S} {15,D} {29,S} +15 C u0 p0 c0 {14,D} {35,S} {36,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C9H13-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {6,S} {18,S} +6 C u0 p0 c0 {5,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *2 C u1 p0 c0 {1,S} {7,S} {21,S} +7 C u0 p0 c0 {6,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 *2 C u1 p0 c0 {1,S} {8,S} {24,S} +8 C u0 p0 c0 {7,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C8H13-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {16,S} +5 *3 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *3 C u0 p0 c0 {1,S} {4,S} {8,D} +6 *2 C u1 p0 c0 {1,S} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C12H15-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {11,S} {19,S} +6 C u0 p0 c0 {4,B} {9,B} {24,S} +7 C u0 p0 c0 {4,B} {10,B} {25,S} +8 C u0 p0 c0 {9,B} {10,B} {23,S} +9 C u0 p0 c0 {6,B} {8,B} {21,S} +10 C u0 p0 c0 {7,B} {8,B} {22,S} +11 C u0 p0 c0 {5,S} {12,D} {20,S} +12 C u0 p0 c0 {11,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C7H12 +1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *2 C u0 p0 c0 {3,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C8H15-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C10H19-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {27,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} + +C11H21-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +8 C u0 p0 c0 {9,S} {27,S} {28,S} {29,S} +9 *2 C u1 p0 c0 {2,S} {8,S} {10,S} +10 C u0 p0 c0 {9,S} {11,D} {30,S} +11 C u0 p0 c0 {10,D} {31,S} {32,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {11,S} + +C10H17-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,D} {22,S} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +8 C u0 p0 c0 {2,S} {10,D} {25,S} +9 C u0 p0 c0 {7,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {29,S} {30,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} + +C12H21-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +8 *2 C u1 p0 c0 {1,S} {7,S} {10,S} +9 C u0 p0 c0 {2,S} {11,D} {28,S} +10 C u0 p0 c0 {8,S} {12,D} {29,S} +11 C u0 p0 c0 {9,D} {32,S} {33,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {11,S} + +C12H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +7 C u0 p0 c0 {2,S} {10,D} {23,S} +8 C u0 p0 c0 {2,S} {11,D} {24,S} +9 C u0 p0 c0 {6,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C13H21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {10,S} +8 C u0 p0 c0 {2,S} {11,D} {26,S} +9 C u0 p0 c0 {2,S} {12,D} {27,S} +10 C u0 p0 c0 {7,S} {13,D} {28,S} +11 C u0 p0 c0 {8,D} {29,S} {30,S} +12 C u0 p0 c0 {9,D} {31,S} {32,S} +13 C u0 p0 c0 {10,D} {33,S} {34,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} + +C14H19-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {13,B} {29,S} +9 C u0 p0 c0 {7,B} {12,B} {30,S} +10 C u0 p0 c0 {6,S} {14,D} {26,S} +11 C u0 p0 c0 {12,B} {13,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 C u0 p0 c0 {8,B} {11,B} {31,S} +14 C u0 p0 c0 {10,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {11,S} +8 C u0 p0 c0 {2,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {12,B} {32,S} +10 C u0 p0 c0 {8,B} {13,B} {34,S} +11 C u0 p0 c0 {7,S} {15,D} {29,S} +12 C u0 p0 c0 {9,B} {14,B} {30,S} +13 C u0 p0 c0 {10,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {33,S} +15 C u0 p0 c0 {11,D} {35,S} {36,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C16H23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +7 C u0 p0 c0 {8,S} {29,S} {30,S} {31,S} +8 *2 C u1 p0 c0 {1,S} {7,S} {12,S} +9 C u0 p0 c0 {2,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {13,B} {33,S} +11 C u0 p0 c0 {9,B} {14,B} {37,S} +12 C u0 p0 c0 {8,S} {16,D} {32,S} +13 C u0 p0 c0 {10,B} {15,B} {34,S} +14 C u0 p0 c0 {11,B} {15,B} {35,S} +15 C u0 p0 c0 {13,B} {14,B} {36,S} +16 C u0 p0 c0 {12,D} {38,S} {39,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {16,S} + +C10H15-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {12,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C12H19-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +8 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {28,S} +10 C u0 p0 c0 {9,D} {29,S} {30,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {31,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} + +C9H15-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 *3 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 *3 C u0 p0 c0 {1,S} {4,S} {9,D} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C13H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +6 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {12,B} {27,S} +8 C u0 p0 c0 {6,B} {11,B} {28,S} +9 C u0 p0 c0 {5,S} {13,D} {23,S} +10 C u0 p0 c0 {11,B} {12,B} {24,S} +11 C u0 p0 c0 {8,B} {10,B} {25,S} +12 C u0 p0 c0 {7,B} {10,B} {26,S} +13 C u0 p0 c0 {9,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C8H12 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {8,D} {15,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 C u0 p0 c0 {5,D} {19,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +C9H15-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {9,D} {19,S} +7 C u0 p0 c0 {5,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {9,D} {22,S} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {10,D} {25,S} +9 C u0 p0 c0 {7,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C12H21-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +8 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +9 C u0 p0 c0 {8,S} {11,D} {28,S} +10 C u0 p0 c0 {8,S} {12,D} {29,S} +11 C u0 p0 c0 {9,D} {30,S} {31,S} +12 C u0 p0 c0 {10,D} {32,S} {33,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C11H17-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {9,D} {20,S} +7 C u0 p0 c0 {5,S} {10,D} {21,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {27,S} {28,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {8,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} + +C12H19-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +7 C u0 p0 c0 {2,S} {10,D} {23,S} +8 C u0 p0 c0 {6,S} {11,D} {24,S} +9 C u0 p0 c0 {6,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {30,S} {31,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {9,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} + +C13H21-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +8 C u0 p0 c0 {2,S} {11,D} {26,S} +9 C u0 p0 c0 {7,S} {12,D} {27,S} +10 C u0 p0 c0 {7,S} {13,D} {28,S} +11 C u0 p0 c0 {8,D} {33,S} {34,S} +12 C u0 p0 c0 {9,D} {29,S} {30,S} +13 C u0 p0 c0 {10,D} {31,S} {32,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {11,S} + +C13H19-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {10,D} {21,S} +7 C u0 p0 c0 {2,S} {11,D} {22,S} +8 C u0 p0 c0 {5,S} {13,D} {23,S} +9 C u0 p0 c0 {5,S} {12,D} {24,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {27,S} {28,S} +12 C u0 p0 c0 {9,D} {29,S} {30,S} +13 C u0 p0 c0 {8,D} {31,S} {32,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C14H21-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +7 C u0 p0 c0 {2,S} {11,D} {24,S} +8 C u0 p0 c0 {2,S} {12,D} {25,S} +9 C u0 p0 c0 {6,S} {13,D} {26,S} +10 C u0 p0 c0 {6,S} {14,D} {27,S} +11 C u0 p0 c0 {7,D} {32,S} {33,S} +12 C u0 p0 c0 {8,D} {34,S} {35,S} +13 C u0 p0 c0 {9,D} {28,S} {29,S} +14 C u0 p0 c0 {10,D} {30,S} {31,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {12,S} +35 H u0 p0 c0 {12,S} + +C15H19-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {26,S} +8 C u0 p0 c0 {6,B} {12,B} {30,S} +9 C u0 p0 c0 {5,S} {14,D} {24,S} +10 C u0 p0 c0 {5,S} {15,D} {25,S} +11 C u0 p0 c0 {7,B} {13,B} {27,S} +12 C u0 p0 c0 {8,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {9,D} {31,S} {32,S} +15 C u0 p0 c0 {10,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {14,B} {30,S} +9 C u0 p0 c0 {7,B} {13,B} {31,S} +10 C u0 p0 c0 {6,S} {15,D} {27,S} +11 C u0 p0 c0 {6,S} {16,D} {28,S} +12 C u0 p0 c0 {13,B} {14,B} {29,S} +13 C u0 p0 c0 {9,B} {12,B} {32,S} +14 C u0 p0 c0 {8,B} {12,B} {33,S} +15 C u0 p0 c0 {10,D} {34,S} {35,S} +16 C u0 p0 c0 {11,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C17H23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {2,S} {27,S} {28,S} {29,S} +7 *2 C u1 p0 c0 {1,S} {11,S} {12,S} +8 C u0 p0 c0 {2,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {13,B} {32,S} +10 C u0 p0 c0 {8,B} {15,B} {33,S} +11 C u0 p0 c0 {7,S} {16,D} {30,S} +12 C u0 p0 c0 {7,S} {17,D} {31,S} +13 C u0 p0 c0 {9,B} {14,B} {34,S} +14 C u0 p0 c0 {13,B} {15,B} {35,S} +15 C u0 p0 c0 {10,B} {14,B} {36,S} +16 C u0 p0 c0 {11,D} {37,S} {38,S} +17 C u0 p0 c0 {12,D} {39,S} {40,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {17,S} + +C11H15-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,D} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {13,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {10,D} {23,S} +8 C u0 p0 c0 {6,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 C u0 p0 c0 {7,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H19-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {11,D} {26,S} +9 C u0 p0 c0 {7,S} {10,D} {27,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 C u0 p0 c0 {8,D} {30,S} {31,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C10H15-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +5 *3 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {4,S} {10,D} {18,S} +7 C u0 p0 c0 {4,S} {9,D} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *3 C u0 p0 c0 {1,S} {4,S} {9,D} +6 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {11,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {22,S} +9 C u0 p0 c0 {5,D} {23,S} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C14H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +5 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {12,B} {26,S} +7 C u0 p0 c0 {5,B} {11,B} {27,S} +8 C u0 p0 c0 {4,S} {13,D} {21,S} +9 C u0 p0 c0 {4,S} {14,D} {22,S} +10 C u0 p0 c0 {11,B} {12,B} {23,S} +11 C u0 p0 c0 {7,B} {10,B} {24,S} +12 C u0 p0 c0 {6,B} {10,B} {25,S} +13 C u0 p0 c0 {8,D} {28,S} {29,S} +14 C u0 p0 c0 {9,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C10H12-2 +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,S} {6,B} {7,B} +5 *2 C u0 p0 c0 {3,D} {4,S} {17,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {4,B} {10,B} {22,S} +8 C u0 p0 c0 {9,B} {10,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 C u0 p0 c0 {7,B} {8,B} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {7,S} + +C11H15-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +7 C u0 p0 c0 {5,B} {10,B} {24,S} +8 C u0 p0 c0 {5,B} {11,B} {26,S} +9 C u0 p0 c0 {10,B} {11,B} {22,S} +10 C u0 p0 c0 {7,B} {9,B} {23,S} +11 C u0 p0 c0 {8,B} {9,B} {25,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} + +C12H17-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {24,S} +8 C u0 p0 c0 {6,B} {12,B} {28,S} +9 C u0 p0 c0 {6,B} {10,B} {29,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {10,B} {12,B} {26,S} +12 C u0 p0 c0 {8,B} {11,B} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} + +C13H19-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +7 C u0 p0 c0 {8,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {1,S} {7,S} {27,S} +9 C u0 p0 c0 {7,B} {11,B} {30,S} +10 C u0 p0 c0 {7,B} {13,B} {32,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {11,B} {13,B} {29,S} +13 C u0 p0 c0 {10,B} {12,B} {31,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {10,S} + +C14H21-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {1,S} {27,S} {28,S} {29,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {9,S} {10,B} {11,B} +9 *2 C u1 p0 c0 {2,S} {8,S} {30,S} +10 C u0 p0 c0 {8,B} {12,B} {31,S} +11 C u0 p0 c0 {8,B} {14,B} {34,S} +12 C u0 p0 c0 {10,B} {13,B} {32,S} +13 C u0 p0 c0 {12,B} {14,B} {33,S} +14 C u0 p0 c0 {11,B} {13,B} {35,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {14,S} + +C13H17-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {23,S} +7 C u0 p0 c0 {2,S} {13,D} {22,S} +8 C u0 p0 c0 {5,B} {12,B} {25,S} +9 C u0 p0 c0 {5,B} {11,B} {28,S} +10 C u0 p0 c0 {11,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {8,B} {10,B} {27,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {26,S} +8 C u0 p0 c0 {2,S} {14,D} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {27,S} +10 C u0 p0 c0 {6,B} {13,B} {31,S} +11 C u0 p0 c0 {12,B} {13,B} {28,S} +12 C u0 p0 c0 {9,B} {11,B} {29,S} +13 C u0 p0 c0 {10,B} {11,B} {30,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {8,S} {10,B} {11,B} +8 *2 C u1 p0 c0 {2,S} {7,S} {29,S} +9 C u0 p0 c0 {1,S} {15,D} {28,S} +10 C u0 p0 c0 {7,B} {13,B} {30,S} +11 C u0 p0 c0 {7,B} {14,B} {32,S} +12 C u0 p0 c0 {13,B} {14,B} {31,S} +13 C u0 p0 c0 {10,B} {12,B} {33,S} +14 C u0 p0 c0 {11,B} {12,B} {34,S} +15 C u0 p0 c0 {9,D} {35,S} {36,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C15H19-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {25,S} +7 C u0 p0 c0 {2,S} {14,D} {23,S} +8 C u0 p0 c0 {2,S} {15,D} {24,S} +9 C u0 p0 c0 {5,B} {13,B} {29,S} +10 C u0 p0 c0 {5,B} {12,B} {30,S} +11 C u0 p0 c0 {12,B} {13,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {9,B} {11,B} {28,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {28,S} +8 C u0 p0 c0 {2,S} {15,D} {26,S} +9 C u0 p0 c0 {2,S} {16,D} {27,S} +10 C u0 p0 c0 {6,B} {13,B} {32,S} +11 C u0 p0 c0 {6,B} {14,B} {33,S} +12 C u0 p0 c0 {13,B} {14,B} {29,S} +13 C u0 p0 c0 {10,B} {12,B} {30,S} +14 C u0 p0 c0 {11,B} {12,B} {31,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {9,D} {36,S} {37,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C17H19-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {7,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {26,S} +8 C u0 p0 c0 {5,B} {12,B} {27,S} +9 C u0 p0 c0 {5,B} {13,B} {28,S} +10 C u0 p0 c0 {6,B} {15,B} {34,S} +11 C u0 p0 c0 {6,B} {16,B} {36,S} +12 C u0 p0 c0 {8,B} {14,B} {29,S} +13 C u0 p0 c0 {9,B} {14,B} {30,S} +14 C u0 p0 c0 {12,B} {13,B} {31,S} +15 C u0 p0 c0 {10,B} {17,B} {32,S} +16 C u0 p0 c0 {11,B} {17,B} {33,S} +17 C u0 p0 c0 {15,B} {16,B} {35,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {11,S} + +C18H21-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 C u0 p0 c0 {8,S} {11,B} {12,B} +8 *2 C u1 p0 c0 {1,S} {7,S} {29,S} +9 C u0 p0 c0 {6,B} {16,B} {35,S} +10 C u0 p0 c0 {6,B} {18,B} {36,S} +11 C u0 p0 c0 {7,B} {13,B} {30,S} +12 C u0 p0 c0 {7,B} {15,B} {32,S} +13 C u0 p0 c0 {11,B} {14,B} {31,S} +14 C u0 p0 c0 {13,B} {15,B} {33,S} +15 C u0 p0 c0 {12,B} {14,B} {34,S} +16 C u0 p0 c0 {9,B} {17,B} {37,S} +17 C u0 p0 c0 {16,B} {18,B} {38,S} +18 C u0 p0 c0 {10,B} {17,B} {39,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {9,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {18,S} + +C19H23-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {2,S} {29,S} {30,S} {31,S} +7 C u0 p0 c0 {1,S} {10,B} {11,B} +8 C u0 p0 c0 {9,S} {12,B} {13,B} +9 *2 C u1 p0 c0 {2,S} {8,S} {32,S} +10 C u0 p0 c0 {7,B} {14,B} {33,S} +11 C u0 p0 c0 {7,B} {16,B} {35,S} +12 C u0 p0 c0 {8,B} {19,B} {38,S} +13 C u0 p0 c0 {8,B} {17,B} {42,S} +14 C u0 p0 c0 {10,B} {15,B} {34,S} +15 C u0 p0 c0 {14,B} {16,B} {36,S} +16 C u0 p0 c0 {11,B} {15,B} {37,S} +17 C u0 p0 c0 {13,B} {18,B} {39,S} +18 C u0 p0 c0 {17,B} {19,B} {40,S} +19 C u0 p0 c0 {12,B} {18,B} {41,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {19,S} +42 H u0 p0 c0 {13,S} + +C13H15-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {26,S} +8 C u0 p0 c0 {5,B} {10,B} {27,S} +9 C u0 p0 c0 {7,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {11,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} + +C14H17-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {13,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {25,S} +8 C u0 p0 c0 {6,B} {12,B} {27,S} +9 C u0 p0 c0 {6,B} {11,B} {29,S} +10 C u0 p0 c0 {11,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {8,B} {10,B} {30,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {1,S} {7,S} {28,S} +9 C u0 p0 c0 {7,B} {12,B} {32,S} +10 C u0 p0 c0 {7,B} {11,B} {33,S} +11 C u0 p0 c0 {10,B} {13,B} {29,S} +12 C u0 p0 c0 {9,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {15,S} + +C12H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {20,S} +6 *3 C u0 p0 c0 {1,S} {12,D} {19,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {11,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *3 C u0 p0 c0 {1,S} {4,S} {13,D} +6 C u0 p0 c0 {7,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {24,S} +9 C u0 p0 c0 {6,B} {12,B} {27,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {10,B} {12,B} {26,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 C u0 p0 c0 {5,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C16H17-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {23,S} +7 C u0 p0 c0 {4,B} {11,B} {24,S} +8 C u0 p0 c0 {4,B} {13,B} {27,S} +9 C u0 p0 c0 {5,B} {15,B} {30,S} +10 C u0 p0 c0 {5,B} {14,B} {32,S} +11 C u0 p0 c0 {7,B} {12,B} {25,S} +12 C u0 p0 c0 {11,B} {13,B} {26,S} +13 C u0 p0 c0 {8,B} {12,B} {28,S} +14 C u0 p0 c0 {10,B} {16,B} {29,S} +15 C u0 p0 c0 {9,B} {16,B} {31,S} +16 C u0 p0 c0 {14,B} {15,B} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {16,S} + +C11H14 +1 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *2 C u0 p0 c0 {3,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {10,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {7,B} {9,B} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {8,S} + +C12H17-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {29,S} +10 C u0 p0 c0 {11,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {8,B} {10,B} {28,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} + +C13H19-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {29,S} +10 C u0 p0 c0 {8,B} {13,B} {30,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {11,B} {13,B} {31,S} +13 C u0 p0 c0 {10,B} {12,B} {32,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} + +C14H21-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {8,S} {28,S} {29,S} {30,S} +8 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {12,B} {31,S} +11 C u0 p0 c0 {9,B} {14,B} {34,S} +12 C u0 p0 c0 {10,B} {13,B} {32,S} +13 C u0 p0 c0 {12,B} {14,B} {33,S} +14 C u0 p0 c0 {11,B} {13,B} {35,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {14,S} + +C15H23-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {1,S} {28,S} {29,S} {30,S} +6 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +8 C u0 p0 c0 {9,S} {31,S} {32,S} {33,S} +9 *2 C u1 p0 c0 {2,S} {8,S} {10,S} +10 C u0 p0 c0 {9,S} {11,B} {12,B} +11 C u0 p0 c0 {10,B} {13,B} {36,S} +12 C u0 p0 c0 {10,B} {15,B} {38,S} +13 C u0 p0 c0 {11,B} {14,B} {34,S} +14 C u0 p0 c0 {13,B} {15,B} {35,S} +15 C u0 p0 c0 {12,B} {14,B} {37,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {8,S} +33 H u0 p0 c0 {8,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {12,S} + +C14H19-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {9,B} {10,B} +8 C u0 p0 c0 {2,S} {14,D} {26,S} +9 C u0 p0 c0 {7,B} {12,B} {27,S} +10 C u0 p0 c0 {7,B} {13,B} {28,S} +11 C u0 p0 c0 {12,B} {13,B} {29,S} +12 C u0 p0 c0 {9,B} {11,B} {30,S} +13 C u0 p0 c0 {10,B} {11,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {16,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {10,B} {11,B} +9 C u0 p0 c0 {2,S} {15,D} {29,S} +10 C u0 p0 c0 {8,B} {14,B} {31,S} +11 C u0 p0 c0 {8,B} {12,B} {33,S} +12 C u0 p0 c0 {11,B} {13,B} {30,S} +13 C u0 p0 c0 {12,B} {14,B} {32,S} +14 C u0 p0 c0 {10,B} {13,B} {34,S} +15 C u0 p0 c0 {9,D} {35,S} {36,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C16H23-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +7 C u0 p0 c0 {8,S} {29,S} {30,S} {31,S} +8 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {11,B} {12,B} +10 C u0 p0 c0 {2,S} {16,D} {32,S} +11 C u0 p0 c0 {9,B} {15,B} {34,S} +12 C u0 p0 c0 {9,B} {14,B} {35,S} +13 C u0 p0 c0 {14,B} {15,B} {33,S} +14 C u0 p0 c0 {12,B} {13,B} {36,S} +15 C u0 p0 c0 {11,B} {13,B} {37,S} +16 C u0 p0 c0 {10,D} {38,S} {39,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {12,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {16,S} + +C16H21-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {10,B} {11,B} +8 C u0 p0 c0 {2,S} {15,D} {27,S} +9 C u0 p0 c0 {2,S} {16,D} {28,S} +10 C u0 p0 c0 {7,B} {14,B} {32,S} +11 C u0 p0 c0 {7,B} {12,B} {33,S} +12 C u0 p0 c0 {11,B} {13,B} {29,S} +13 C u0 p0 c0 {12,B} {14,B} {30,S} +14 C u0 p0 c0 {10,B} {13,B} {31,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {9,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C17H23-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {11,B} {12,B} +9 C u0 p0 c0 {2,S} {16,D} {30,S} +10 C u0 p0 c0 {2,S} {17,D} {31,S} +11 C u0 p0 c0 {8,B} {13,B} {35,S} +12 C u0 p0 c0 {8,B} {15,B} {36,S} +13 C u0 p0 c0 {11,B} {14,B} {32,S} +14 C u0 p0 c0 {13,B} {15,B} {33,S} +15 C u0 p0 c0 {12,B} {14,B} {34,S} +16 C u0 p0 c0 {9,D} {37,S} {38,S} +17 C u0 p0 c0 {10,D} {39,S} {40,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {12,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {17,S} + +C18H21-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {6,S} {27,S} {28,S} {29,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 C u0 p0 c0 {6,S} {11,B} {12,B} +9 C u0 p0 c0 {7,B} {13,B} {30,S} +10 C u0 p0 c0 {7,B} {14,B} {31,S} +11 C u0 p0 c0 {8,B} {17,B} {37,S} +12 C u0 p0 c0 {8,B} {18,B} {38,S} +13 C u0 p0 c0 {9,B} {15,B} {32,S} +14 C u0 p0 c0 {10,B} {15,B} {33,S} +15 C u0 p0 c0 {13,B} {14,B} {34,S} +16 C u0 p0 c0 {17,B} {18,B} {35,S} +17 C u0 p0 c0 {11,B} {16,B} {36,S} +18 C u0 p0 c0 {12,B} {16,B} {39,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {18,S} + +C19H23-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {20,S} +3 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +4 C u0 p0 c0 {1,S} {27,S} {28,S} {29,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {7,S} {30,S} {31,S} {32,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +8 C u0 p0 c0 {2,S} {10,B} {11,B} +9 C u0 p0 c0 {7,S} {12,B} {13,B} +10 C u0 p0 c0 {8,B} {14,B} {35,S} +11 C u0 p0 c0 {8,B} {16,B} {37,S} +12 C u0 p0 c0 {9,B} {19,B} {38,S} +13 C u0 p0 c0 {9,B} {17,B} {42,S} +14 C u0 p0 c0 {10,B} {15,B} {33,S} +15 C u0 p0 c0 {14,B} {16,B} {34,S} +16 C u0 p0 c0 {11,B} {15,B} {36,S} +17 C u0 p0 c0 {13,B} {18,B} {39,S} +18 C u0 p0 c0 {17,B} {19,B} {40,S} +19 C u0 p0 c0 {12,B} {18,B} {41,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {19,S} +42 H u0 p0 c0 {13,S} + +C20H25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {1,S} {27,S} {28,S} {29,S} +6 C u0 p0 c0 {1,S} {30,S} {31,S} {32,S} +7 C u0 p0 c0 {8,S} {33,S} {34,S} {35,S} +8 *2 C u1 p0 c0 {1,S} {7,S} {10,S} +9 C u0 p0 c0 {2,S} {11,B} {12,B} +10 C u0 p0 c0 {8,S} {13,B} {14,B} +11 C u0 p0 c0 {9,B} {15,B} {36,S} +12 C u0 p0 c0 {9,B} {17,B} {39,S} +13 C u0 p0 c0 {10,B} {18,B} {43,S} +14 C u0 p0 c0 {10,B} {20,B} {44,S} +15 C u0 p0 c0 {11,B} {16,B} {37,S} +16 C u0 p0 c0 {15,B} {17,B} {38,S} +17 C u0 p0 c0 {12,B} {16,B} {40,S} +18 C u0 p0 c0 {13,B} {19,B} {41,S} +19 C u0 p0 c0 {18,B} {20,B} {42,S} +20 C u0 p0 c0 {14,B} {19,B} {45,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {7,S} +34 H u0 p0 c0 {7,S} +35 H u0 p0 c0 {7,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {12,S} +40 H u0 p0 c0 {17,S} +41 H u0 p0 c0 {18,S} +42 H u0 p0 c0 {19,S} +43 H u0 p0 c0 {13,S} +44 H u0 p0 c0 {14,S} +45 H u0 p0 c0 {20,S} + +C14H17-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {11,B} {29,S} +9 C u0 p0 c0 {7,B} {12,B} {30,S} +10 C u0 p0 c0 {11,B} {12,B} {26,S} +11 C u0 p0 c0 {8,B} {10,B} {27,S} +12 C u0 p0 c0 {9,B} {10,B} {28,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} + +C15H19-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {14,S} {16,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {30,S} +10 C u0 p0 c0 {8,B} {13,B} {33,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {11,B} {13,B} {31,S} +13 C u0 p0 c0 {10,B} {12,B} {32,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {15,S} + +C16H21-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {15,S} +3 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +4 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,S} {29,S} {30,S} {31,S} +8 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {14,B} {32,S} +11 C u0 p0 c0 {9,B} {13,B} {35,S} +12 C u0 p0 c0 {13,B} {14,B} {33,S} +13 C u0 p0 c0 {11,B} {12,B} {34,S} +14 C u0 p0 c0 {10,B} {12,B} {36,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {37,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {16,S} + +C13H17-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {8,B} {9,B} +7 *3 C u0 p0 c0 {1,S} {13,D} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {26,S} +9 C u0 p0 c0 {6,B} {11,B} {28,S} +10 C u0 p0 c0 {8,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 *3 C u0 p0 c0 {1,S} {4,S} {14,D} +8 C u0 p0 c0 {6,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {13,B} {29,S} +10 C u0 p0 c0 {8,B} {12,B} {30,S} +11 C u0 p0 c0 {12,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {9,B} {11,B} {31,S} +14 C u0 p0 c0 {7,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C17H19-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {5,S} {24,S} {25,S} {26,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 *3 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {5,S} {10,B} {11,B} +8 C u0 p0 c0 {6,B} {12,B} {27,S} +9 C u0 p0 c0 {6,B} {14,B} {30,S} +10 C u0 p0 c0 {7,B} {15,B} {32,S} +11 C u0 p0 c0 {7,B} {17,B} {34,S} +12 C u0 p0 c0 {8,B} {13,B} {28,S} +13 C u0 p0 c0 {12,B} {14,B} {29,S} +14 C u0 p0 c0 {9,B} {13,B} {31,S} +15 C u0 p0 c0 {10,B} {16,B} {33,S} +16 C u0 p0 c0 {15,B} {17,B} {35,S} +17 C u0 p0 c0 {11,B} {16,B} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} + +C6H8-9 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u0 p0 c0 {3,D} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C7H11-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C8H13-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C9H15-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {8,S} {23,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} + +C10H17-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +8 *2 C u1 p0 c0 {2,S} {9,S} {26,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {27,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} + +C9H13-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {7,D} {18,S} +6 *2 C u1 p0 c0 {1,S} {8,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {8,D} {21,S} +7 *2 C u1 p0 c0 {1,S} {9,S} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {1,S} {9,D} {24,S} +8 *2 C u1 p0 c0 {2,S} {10,S} {25,S} +9 C u0 p0 c0 {7,D} {26,S} {27,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H15-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {8,D} {19,S} +6 C u0 p0 c0 {2,S} {9,D} {20,S} +7 *2 C u1 p0 c0 {1,S} {10,S} {21,S} +8 C u0 p0 c0 {5,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {10,D} {22,S} +7 C u0 p0 c0 {2,S} {9,D} {23,S} +8 *2 C u1 p0 c0 {1,S} {11,S} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {6,D} {27,S} {28,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H15-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {12,S} {22,S} +7 C u0 p0 c0 {5,B} {11,B} {24,S} +8 C u0 p0 c0 {5,B} {9,B} {27,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {7,B} {10,B} {26,S} +12 C u0 p0 c0 {6,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} + +C14H17-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {13,S} {25,S} +8 C u0 p0 c0 {6,B} {12,B} {26,S} +9 C u0 p0 c0 {6,B} {10,B} {30,S} +10 C u0 p0 c0 {9,B} {11,B} {27,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {8,B} {11,B} {29,S} +13 C u0 p0 c0 {7,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} + +C15H19-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {14,S} {28,S} +9 C u0 p0 c0 {7,B} {13,B} {29,S} +10 C u0 p0 c0 {7,B} {12,B} {33,S} +11 C u0 p0 c0 {12,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {11,B} {31,S} +13 C u0 p0 c0 {9,B} {11,B} {32,S} +14 C u0 p0 c0 {8,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {15,S} + +C9H11-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {18,S} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {20,S} +9 C u0 p0 c0 {7,T} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} + +C10H13-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {8,S} {21,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {23,S} +10 C u0 p0 c0 {8,T} {22,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {9,S} + +C11H15-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {9,S} {24,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {26,S} +11 C u0 p0 c0 {9,T} {25,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {10,S} + +C8H11-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {15,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *3 C u0 p0 c0 {1,S} {4,S} {7,D} +6 *2 C u1 p0 c0 {1,S} {8,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C12H13-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {11,S} {19,S} +6 C u0 p0 c0 {4,B} {10,B} {23,S} +7 C u0 p0 c0 {4,B} {9,B} {24,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {8,B} {21,S} +10 C u0 p0 c0 {6,B} {8,B} {22,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} + +C7H10-4 +1 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *2 C u0 p0 c0 {3,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} + +C8H13-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} + +C9H15-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} + +C10H17-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} + +C11H19-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +8 C u0 p0 c0 {9,S} {27,S} {28,S} {29,S} +9 *2 C u1 p0 c0 {2,S} {8,S} {10,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {30,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {11,S} + +C10H15-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +7 C u0 p0 c0 {2,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {10,S} +8 C u0 p0 c0 {2,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C12H19-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +8 *2 C u1 p0 c0 {1,S} {7,S} {11,S} +9 C u0 p0 c0 {2,S} {10,D} {28,S} +10 C u0 p0 c0 {9,D} {29,S} {30,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {31,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} + +C12H17-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {11,S} +7 C u0 p0 c0 {2,S} {10,D} {23,S} +8 C u0 p0 c0 {2,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 C u0 p0 c0 {7,D} {27,S} {28,S} +11 C u0 p0 c0 {6,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H19-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {12,S} +8 C u0 p0 c0 {2,S} {10,D} {26,S} +9 C u0 p0 c0 {2,S} {11,D} {27,S} +10 C u0 p0 c0 {8,D} {28,S} {29,S} +11 C u0 p0 c0 {9,D} {30,S} {31,S} +12 C u0 p0 c0 {7,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C14H17-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {26,S} +9 C u0 p0 c0 {7,B} {10,B} {29,S} +10 C u0 p0 c0 {9,B} {11,B} {27,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {8,B} {11,B} {30,S} +13 C u0 p0 c0 {6,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {14,S} +8 C u0 p0 c0 {2,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {13,B} {30,S} +10 C u0 p0 c0 {8,B} {11,B} {32,S} +11 C u0 p0 c0 {10,B} {12,B} {29,S} +12 C u0 p0 c0 {11,B} {13,B} {31,S} +13 C u0 p0 c0 {9,B} {12,B} {33,S} +14 C u0 p0 c0 {7,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C16H21-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +7 C u0 p0 c0 {9,S} {29,S} {30,S} {31,S} +8 C u0 p0 c0 {2,S} {10,B} {11,B} +9 *2 C u1 p0 c0 {1,S} {7,S} {15,S} +10 C u0 p0 c0 {8,B} {14,B} {33,S} +11 C u0 p0 c0 {8,B} {12,B} {35,S} +12 C u0 p0 c0 {11,B} {13,B} {32,S} +13 C u0 p0 c0 {12,B} {14,B} {34,S} +14 C u0 p0 c0 {10,B} {13,B} {36,S} +15 C u0 p0 c0 {9,S} {16,T} +16 C u0 p0 c0 {15,T} {37,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {16,S} + +C10H13-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {23,S} +10 C u0 p0 c0 {8,T} {22,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {9,S} + +C11H15-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {26,S} +11 C u0 p0 c0 {9,T} {25,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {10,S} + +C12H17-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +8 *2 C u1 p0 c0 {1,S} {7,S} {10,S} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,S} {12,T} +11 C u0 p0 c0 {9,T} {29,S} +12 C u0 p0 c0 {10,T} {28,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {11,S} + +C9H13-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +6 *3 C u0 p0 c0 {1,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 *3 C u0 p0 c0 {1,S} {4,S} {8,D} +7 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C13H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {12,S} +7 C u0 p0 c0 {5,B} {10,B} {26,S} +8 C u0 p0 c0 {5,B} {11,B} {27,S} +9 C u0 p0 c0 {10,B} {11,B} {24,S} +10 C u0 p0 c0 {7,B} {9,B} {23,S} +11 C u0 p0 c0 {8,B} {9,B} {25,S} +12 C u0 p0 c0 {6,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} + +C5H8-3 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 *2 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C6H11-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,D} {16,S} {17,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C7H13-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,D} {19,S} {20,S} +7 *2 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C8H15-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,D} {22,S} {23,S} +8 *2 C u1 p0 c0 {1,S} {7,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C9H17-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +8 C u0 p0 c0 {9,D} {25,S} {26,S} +9 *2 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C8H13-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {8,D} {20,S} {21,S} +8 *2 C u1 p0 c0 {1,S} {7,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C9H15-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 C u0 p0 c0 {9,D} {23,S} {24,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} + +C10H17-21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {8,D} {23,S} +8 C u0 p0 c0 {7,D} {24,S} {25,S} +9 C u0 p0 c0 {10,D} {26,S} {27,S} +10 *2 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} + +C10H15-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {8,D} {18,S} +6 C u0 p0 c0 {2,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {5,D} {22,S} {23,S} +9 C u0 p0 c0 {10,D} {24,S} {25,S} +10 *2 C u1 p0 c0 {1,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C11H17-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 C u0 p0 c0 {1,S} {9,D} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {11,D} {27,S} {28,S} +11 *2 C u1 p0 c0 {2,S} {10,D} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C12H15-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {10,B} {25,S} +8 C u0 p0 c0 {9,B} {10,B} {22,S} +9 C u0 p0 c0 {6,B} {8,B} {23,S} +10 C u0 p0 c0 {7,B} {8,B} {24,S} +11 C u0 p0 c0 {12,D} {26,S} {27,S} +12 *2 C u1 p0 c0 {1,S} {11,D} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} + +C13H17-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {10,B} {24,S} +8 C u0 p0 c0 {6,B} {9,B} {25,S} +9 C u0 p0 c0 {8,B} {11,B} {26,S} +10 C u0 p0 c0 {7,B} {11,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {13,D} {29,S} {30,S} +13 *2 C u1 p0 c0 {1,S} {12,D} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} + +C14H19-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {27,S} +9 C u0 p0 c0 {7,B} {11,B} {28,S} +10 C u0 p0 c0 {8,B} {12,B} {29,S} +11 C u0 p0 c0 {9,B} {12,B} {30,S} +12 C u0 p0 c0 {10,B} {11,B} {31,S} +13 C u0 p0 c0 {14,D} {32,S} {33,S} +14 *2 C u1 p0 c0 {2,S} {13,D} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {13,S} + +C8H11-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,D} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C9H13-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {7,D} {20,S} {21,S} +7 *2 C u1 p0 c0 {1,S} {6,D} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C10H15-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {8,D} {23,S} {24,S} +8 *2 C u1 p0 c0 {1,S} {7,D} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C7H11-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *3 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {7,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C8H13-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *3 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {8,D} {20,S} {21,S} +8 *2 C u1 p0 c0 {1,S} {7,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C11H13-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {9,B} {21,S} +6 C u0 p0 c0 {4,B} {8,B} {22,S} +7 C u0 p0 c0 {8,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 C u0 p0 c0 {5,B} {7,B} {20,S} +10 C u0 p0 c0 {11,D} {23,S} {24,S} +11 *2 C u1 p0 c0 {1,S} {10,D} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} + +C5H9-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *2 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 *2 C u1 p0 c0 {1,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 *2 C u1 p0 c0 {2,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {8,D} {19,S} +7 *2 C u1 p0 c0 {2,S} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C7H11-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {2,S} {7,D} {12,S} +5 *2 C u1 p0 c0 {1,S} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 *2 C u1 p0 c0 {2,S} {16,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {4,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 *2 C u1 p0 c0 {2,S} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {5,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H13-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 C u0 p0 c0 {2,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 *2 C u1 p0 c0 {2,S} {15,S} {16,S} +7 C u0 p0 c0 {3,D} {17,S} {18,S} +8 C u0 p0 c0 {4,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 *2 C u1 p0 c0 {2,S} {18,S} {19,S} +8 C u0 p0 c0 {4,D} {20,S} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H13-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {11,D} {15,S} +5 C u0 p0 c0 {3,B} {8,B} {17,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {8,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {6,B} {7,B} {19,S} +10 *2 C u1 p0 c0 {1,S} {21,S} {22,S} +11 C u0 p0 c0 {4,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C12H15-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 C u0 p0 c0 {2,S} {12,D} {18,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {4,B} {10,B} {22,S} +8 C u0 p0 c0 {9,B} {10,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {21,S} +10 C u0 p0 c0 {7,B} {8,B} {23,S} +11 *2 C u1 p0 c0 {2,S} {24,S} {25,S} +12 C u0 p0 c0 {5,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {2,S} {13,D} {21,S} +7 C u0 p0 c0 {5,B} {10,B} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {26,S} +9 C u0 p0 c0 {10,B} {11,B} {22,S} +10 C u0 p0 c0 {7,B} {9,B} {24,S} +11 C u0 p0 c0 {8,B} {9,B} {25,S} +12 *2 C u1 p0 c0 {2,S} {27,S} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C7H9-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *2 C u1 p0 c0 {1,S} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {7,D} {17,S} +6 *2 C u1 p0 c0 {2,S} {18,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C6H9-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,S} {6,D} {9,S} +4 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C7H11-28 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 *2 C u1 p0 c0 {1,S} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H8-4 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *1 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C6H11-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {17,S} +6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {20,S} +7 C u0 p0 c0 {2,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {23,S} +8 C u0 p0 c0 {2,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C8H13-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-31 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {2,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {21,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {2,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H15-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +5 C u0 p0 c0 {2,S} {8,D} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {1,S} {10,D} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {19,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 C u0 p0 c0 {1,S} {11,D} {22,S} +8 C u0 p0 c0 {2,S} {9,D} {20,S} +9 C u0 p0 c0 {8,D} {23,S} {24,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H15-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {19,S} +6 C u0 p0 c0 {1,S} {12,D} {20,S} +7 C u0 p0 c0 {4,B} {10,B} {21,S} +8 C u0 p0 c0 {4,B} {11,B} {24,S} +9 C u0 p0 c0 {10,B} {11,B} {22,S} +10 C u0 p0 c0 {7,B} {9,B} {23,S} +11 C u0 p0 c0 {8,B} {9,B} {25,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {2,S} {4,S} {22,S} +7 C u0 p0 c0 {2,S} {13,D} {23,S} +8 C u0 p0 c0 {5,B} {10,B} {24,S} +9 C u0 p0 c0 {5,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {25,S} +8 C u0 p0 c0 {2,S} {14,D} {26,S} +9 C u0 p0 c0 {6,B} {11,B} {29,S} +10 C u0 p0 c0 {6,B} {12,B} {30,S} +11 C u0 p0 c0 {9,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C8H11-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {1,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {21,S} +7 C u0 p0 c0 {2,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C7H11-29 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {12,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-32 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {7,D} +5 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C11H13-12 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {16,S} +5 C u0 p0 c0 {1,S} {11,D} {17,S} +6 C u0 p0 c0 {3,B} {10,B} {21,S} +7 C u0 p0 c0 {3,B} {9,B} {22,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} +10 C u0 p0 c0 {6,B} {8,B} {19,S} +11 C u0 p0 c0 {5,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C6H10-3 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C7H13-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C10H19-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {2,S} {10,D} {27,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} + +C9H15-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 C u0 p0 c0 {2,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {2,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {2,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H17-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 C u0 p0 c0 {2,S} {11,D} {21,S} +8 C u0 p0 c0 {2,S} {10,D} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {27,S} {28,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {1,S} {11,D} {24,S} +9 C u0 p0 c0 {2,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C13H17-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {13,D} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {24,S} +9 C u0 p0 c0 {6,B} {11,B} {28,S} +10 C u0 p0 c0 {8,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 C u0 p0 c0 {2,S} {14,D} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {27,S} +10 C u0 p0 c0 {7,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {10,B} {11,B} +9 C u0 p0 c0 {2,S} {15,D} {29,S} +10 C u0 p0 c0 {8,B} {14,B} {30,S} +11 C u0 p0 c0 {8,B} {13,B} {32,S} +12 C u0 p0 c0 {13,B} {14,B} {31,S} +13 C u0 p0 c0 {11,B} {12,B} {33,S} +14 C u0 p0 c0 {10,B} {12,B} {34,S} +15 C u0 p0 c0 {9,D} {35,S} {36,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C9H13-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {11,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C8H13-33 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *3 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-33 +multiplicity 2 +1 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {10,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *3 C u0 p0 c0 {1,S} {4,S} {8,D} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C12H15-18 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {1,S} {12,D} {20,S} +7 C u0 p0 c0 {5,B} {10,B} {24,S} +8 C u0 p0 c0 {5,B} {11,B} {25,S} +9 C u0 p0 c0 {10,B} {11,B} {22,S} +10 C u0 p0 c0 {7,B} {9,B} {21,S} +11 C u0 p0 c0 {8,B} {9,B} {23,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C7H11-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {16,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {7,S} {18,S} +6 C u0 p0 c0 {2,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} + +C10H17-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {21,S} +7 C u0 p0 c0 {2,S} {9,D} {22,S} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {26,S} {27,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} + +C9H13-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {14,S} +4 C u0 p0 c0 {1,S} {7,D} {13,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H15-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {2,S} {7,S} {17,S} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {8,D} {16,S} +7 C u0 p0 c0 {4,S} {10,D} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 C u0 p0 c0 {5,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C11H17-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {9,D} {19,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {20,S} +7 C u0 p0 c0 {2,S} {10,D} {21,S} +8 C u0 p0 c0 {6,S} {11,D} {22,S} +9 C u0 p0 c0 {5,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {27,S} {28,S} +11 C u0 p0 c0 {8,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C11H15-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,S} {10,D} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {11,D} {18,S} +8 C u0 p0 c0 {4,D} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {5,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {21,S} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C12H17-23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {9,D} {17,S} +5 C u0 p0 c0 {1,S} {10,D} {18,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {19,S} +7 C u0 p0 c0 {2,S} {11,D} {20,S} +8 C u0 p0 c0 {6,S} {12,D} {21,S} +9 C u0 p0 c0 {4,D} {22,S} {23,S} +10 C u0 p0 c0 {5,D} {24,S} {25,S} +11 C u0 p0 c0 {7,D} {26,S} {27,S} +12 C u0 p0 c0 {8,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C13H15-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {1,S} {11,S} {18,S} +5 C u0 p0 c0 {1,S} {12,D} {17,S} +6 C u0 p0 c0 {3,B} {10,B} {21,S} +7 C u0 p0 c0 {3,B} {8,B} {24,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {8,B} {10,B} {22,S} +10 C u0 p0 c0 {6,B} {9,B} {23,S} +11 C u0 p0 c0 {4,S} {13,D} {19,S} +12 C u0 p0 c0 {5,D} {25,S} {26,S} +13 C u0 p0 c0 {11,D} {27,S} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C14H17-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {2,S} {12,S} {20,S} +6 C u0 p0 c0 {2,S} {13,D} {21,S} +7 C u0 p0 c0 {4,B} {11,B} {23,S} +8 C u0 p0 c0 {4,B} {10,B} {24,S} +9 C u0 p0 c0 {10,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {9,B} {26,S} +11 C u0 p0 c0 {7,B} {9,B} {27,S} +12 C u0 p0 c0 {5,S} {14,D} {22,S} +13 C u0 p0 c0 {6,D} {30,S} {31,S} +14 C u0 p0 c0 {12,D} {28,S} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} + +C15H19-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {2,S} {13,S} {24,S} +7 C u0 p0 c0 {2,S} {14,D} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {27,S} +9 C u0 p0 c0 {5,B} {10,B} {30,S} +10 C u0 p0 c0 {9,B} {12,B} {26,S} +11 C u0 p0 c0 {8,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {6,S} {15,D} {25,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {13,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C9H11-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {11,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {16,S} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {4,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {7,S} {19,S} +6 C u0 p0 c0 {2,S} {8,D} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {24,S} {25,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C8H11-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C9H13-27 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {6,S} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {15,S} +6 C u0 p0 c0 {4,S} {9,D} {16,S} +7 C u0 p0 c0 {3,D} {17,S} {18,S} +8 C u0 p0 c0 {5,D} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C12H13-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +3 *2 C u1 p0 c0 {1,S} {10,S} {14,S} +4 C u0 p0 c0 {1,S} {11,D} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {20,S} +6 C u0 p0 c0 {2,B} {9,B} {21,S} +7 C u0 p0 c0 {8,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {6,B} {7,B} {19,S} +10 C u0 p0 c0 {3,S} {12,D} {16,S} +11 C u0 p0 c0 {4,D} {24,S} {25,S} +12 C u0 p0 c0 {10,D} {22,S} {23,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} + +C7H10-5 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {5,S} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,S} {7,D} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +C8H13-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C9H15-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-25 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,D} {22,S} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {9,S} +8 C u0 p0 c0 {2,S} {10,D} {25,S} +9 C u0 p0 c0 {7,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {29,S} {30,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} + +C10H15-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 C u0 p0 c0 {4,S} {10,D} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 C u0 p0 c0 {2,S} {9,D} {20,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {6,D} {27,S} {28,S} +11 C u0 p0 c0 {8,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C12H19-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {2,S} {11,D} {24,S} +9 C u0 p0 c0 {6,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {30,S} {31,S} +12 C u0 p0 c0 {9,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} + +C12H17-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {2,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {10,D} {19,S} +7 C u0 p0 c0 {1,S} {11,D} {20,S} +8 C u0 p0 c0 {4,S} {12,D} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {24,S} {25,S} +11 C u0 p0 c0 {7,D} {28,S} {29,S} +12 C u0 p0 c0 {8,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} + +C13H19-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 C u0 p0 c0 {1,S} {11,D} {22,S} +8 C u0 p0 c0 {2,S} {12,D} {23,S} +9 C u0 p0 c0 {5,S} {13,D} {24,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {27,S} {28,S} +12 C u0 p0 c0 {8,D} {29,S} {30,S} +13 C u0 p0 c0 {9,D} {31,S} {32,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C14H17-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 C u0 p0 c0 {1,S} {13,D} {21,S} +7 C u0 p0 c0 {5,B} {12,B} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {27,S} +9 C u0 p0 c0 {4,S} {14,D} {22,S} +10 C u0 p0 c0 {11,B} {12,B} {24,S} +11 C u0 p0 c0 {8,B} {10,B} {25,S} +12 C u0 p0 c0 {7,B} {10,B} {26,S} +13 C u0 p0 c0 {6,D} {30,S} {31,S} +14 C u0 p0 c0 {9,D} {28,S} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} + +C15H19-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {2,S} {14,D} {24,S} +8 C u0 p0 c0 {6,B} {13,B} {26,S} +9 C u0 p0 c0 {6,B} {12,B} {28,S} +10 C u0 p0 c0 {5,S} {15,D} {25,S} +11 C u0 p0 c0 {12,B} {13,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {29,S} +13 C u0 p0 c0 {8,B} {11,B} {30,S} +14 C u0 p0 c0 {7,D} {33,S} {34,S} +15 C u0 p0 c0 {10,D} {31,S} {32,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} + +C16H21-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {11,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 C u0 p0 c0 {2,S} {15,D} {27,S} +9 C u0 p0 c0 {7,B} {12,B} {30,S} +10 C u0 p0 c0 {7,B} {13,B} {33,S} +11 C u0 p0 c0 {6,S} {16,D} {28,S} +12 C u0 p0 c0 {9,B} {14,B} {29,S} +13 C u0 p0 c0 {10,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {11,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C10H13-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {4,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {10,S} {12,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {24,S} {25,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C12H17-25 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,D} {23,S} +8 C u0 p0 c0 {6,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C9H13-28 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {6,S} +4 *3 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H15-28 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 *3 C u0 p0 c0 {1,S} {2,S} {8,D} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {4,S} {10,D} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C13H15-16 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {14,S} +2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {8,S} +4 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +5 C u0 p0 c0 {1,S} {12,D} {18,S} +6 C u0 p0 c0 {4,B} {10,B} {23,S} +7 C u0 p0 c0 {4,B} {11,B} {24,S} +8 C u0 p0 c0 {3,S} {13,D} {19,S} +9 C u0 p0 c0 {10,B} {11,B} {22,S} +10 C u0 p0 c0 {6,B} {9,B} {20,S} +11 C u0 p0 c0 {7,B} {9,B} {21,S} +12 C u0 p0 c0 {5,D} {27,S} {28,S} +13 C u0 p0 c0 {8,D} {25,S} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} + +C8H10 +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {8,D} {10,S} +4 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H13-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {3,S} {9,D} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {4,S} {9,D} {18,S} +7 C u0 p0 c0 {4,S} {10,D} {19,S} +8 C u0 p0 c0 {5,D} {24,S} {25,S} +9 C u0 p0 c0 {6,D} {20,S} {21,S} +10 C u0 p0 c0 {7,D} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} + +C11H17-21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {9,D} {20,S} +7 C u0 p0 c0 {5,S} {10,D} {21,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {27,S} {28,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {8,D} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} + +C12H19-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +7 C u0 p0 c0 {2,S} {10,D} {23,S} +8 C u0 p0 c0 {6,S} {11,D} {24,S} +9 C u0 p0 c0 {6,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C11H15-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 C u0 p0 c0 {3,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {11,D} {18,S} +8 C u0 p0 c0 {4,D} {23,S} {24,S} +9 C u0 p0 c0 {5,D} {25,S} {26,S} +10 C u0 p0 c0 {6,D} {19,S} {20,S} +11 C u0 p0 c0 {7,D} {21,S} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C12H17-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {10,D} {19,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {4,S} {11,D} {20,S} +8 C u0 p0 c0 {4,S} {12,D} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {5,D} {28,S} {29,S} +11 C u0 p0 c0 {7,D} {24,S} {25,S} +12 C u0 p0 c0 {8,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} + +C13H19-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {11,D} {22,S} +7 C u0 p0 c0 {2,S} {10,D} {21,S} +8 C u0 p0 c0 {5,S} {12,D} {23,S} +9 C u0 p0 c0 {5,S} {13,D} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {6,D} {31,S} {32,S} +12 C u0 p0 c0 {8,D} {27,S} {28,S} +13 C u0 p0 c0 {9,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {11,S} + +C13H17-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {15,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,D} {16,S} +5 C u0 p0 c0 {2,S} {11,D} {17,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {12,D} {19,S} +8 C u0 p0 c0 {3,S} {13,D} {20,S} +9 C u0 p0 c0 {4,D} {25,S} {26,S} +10 C u0 p0 c0 {6,D} {27,S} {28,S} +11 C u0 p0 c0 {5,D} {29,S} {30,S} +12 C u0 p0 c0 {7,D} {21,S} {22,S} +13 C u0 p0 c0 {8,D} {23,S} {24,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C14H19-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {12,D} {20,S} +6 C u0 p0 c0 {1,S} {11,D} {21,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 C u0 p0 c0 {4,S} {13,D} {22,S} +9 C u0 p0 c0 {4,S} {14,D} {23,S} +10 C u0 p0 c0 {7,D} {28,S} {29,S} +11 C u0 p0 c0 {6,D} {30,S} {31,S} +12 C u0 p0 c0 {5,D} {32,S} {33,S} +13 C u0 p0 c0 {8,D} {24,S} {25,S} +14 C u0 p0 c0 {9,D} {26,S} {27,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C15H17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +3 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 C u0 p0 c0 {1,S} {13,D} {19,S} +6 C u0 p0 c0 {4,B} {10,B} {22,S} +7 C u0 p0 c0 {4,B} {11,B} {23,S} +8 C u0 p0 c0 {3,S} {14,D} {20,S} +9 C u0 p0 c0 {3,S} {15,D} {21,S} +10 C u0 p0 c0 {6,B} {12,B} {24,S} +11 C u0 p0 c0 {7,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 C u0 p0 c0 {5,D} {31,S} {32,S} +14 C u0 p0 c0 {8,D} {27,S} {28,S} +15 C u0 p0 c0 {9,D} {29,S} {30,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C16H19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {17,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {14,D} {22,S} +7 C u0 p0 c0 {4,B} {13,B} {26,S} +8 C u0 p0 c0 {4,B} {11,B} {28,S} +9 C u0 p0 c0 {5,S} {15,D} {23,S} +10 C u0 p0 c0 {5,S} {16,D} {24,S} +11 C u0 p0 c0 {8,B} {12,B} {25,S} +12 C u0 p0 c0 {11,B} {13,B} {27,S} +13 C u0 p0 c0 {7,B} {12,B} {29,S} +14 C u0 p0 c0 {6,D} {30,S} {31,S} +15 C u0 p0 c0 {9,D} {32,S} {33,S} +16 C u0 p0 c0 {10,D} {34,S} {35,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} + +C17H21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {2,S} {10,S} {11,S} +7 C u0 p0 c0 {2,S} {15,D} {25,S} +8 C u0 p0 c0 {5,B} {14,B} {31,S} +9 C u0 p0 c0 {5,B} {12,B} {32,S} +10 C u0 p0 c0 {6,S} {16,D} {26,S} +11 C u0 p0 c0 {6,S} {17,D} {27,S} +12 C u0 p0 c0 {9,B} {13,B} {28,S} +13 C u0 p0 c0 {12,B} {14,B} {29,S} +14 C u0 p0 c0 {8,B} {13,B} {30,S} +15 C u0 p0 c0 {7,D} {33,S} {34,S} +16 C u0 p0 c0 {10,D} {35,S} {36,S} +17 C u0 p0 c0 {11,D} {37,S} {38,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {17,S} + +C11H13-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 C u0 p0 c0 {3,S} {8,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {4,D} {22,S} {23,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 C u0 p0 c0 {6,D} {20,S} {21,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} + +C12H15-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {13,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 C u0 p0 c0 {4,S} {9,D} {19,S} +7 C u0 p0 c0 {4,S} {10,D} {20,S} +8 C u0 p0 c0 {5,D} {25,S} {26,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} + +C13H17-21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {9,D} {21,S} +7 C u0 p0 c0 {5,S} {10,D} {22,S} +8 C u0 p0 c0 {5,S} {11,D} {23,S} +9 C u0 p0 c0 {6,D} {28,S} {29,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {13,S} + +C10H13-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {10,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 C u0 p0 c0 {3,D} {16,S} {17,S} +8 C u0 p0 c0 {4,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {18,S} {19,S} +10 C u0 p0 c0 {5,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C11H15-29 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {8,D} +4 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {9,D} {16,S} +6 C u0 p0 c0 {4,S} {10,D} {17,S} +7 C u0 p0 c0 {4,S} {11,D} {18,S} +8 C u0 p0 c0 {3,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {25,S} {26,S} +10 C u0 p0 c0 {6,D} {21,S} {22,S} +11 C u0 p0 c0 {7,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C14H15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {12,D} {16,S} +5 C u0 p0 c0 {3,B} {10,B} {22,S} +6 C u0 p0 c0 {3,B} {11,B} {23,S} +7 C u0 p0 c0 {2,S} {13,D} {17,S} +8 C u0 p0 c0 {2,S} {14,D} {18,S} +9 C u0 p0 c0 {10,B} {11,B} {19,S} +10 C u0 p0 c0 {5,B} {9,B} {20,S} +11 C u0 p0 c0 {6,B} {9,B} {21,S} +12 C u0 p0 c0 {4,D} {28,S} {29,S} +13 C u0 p0 c0 {7,D} {24,S} {25,S} +14 C u0 p0 c0 {8,D} {26,S} {27,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C10H10-15 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {8,B} {13,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +5 *1 C u0 p0 c0 {4,D} {9,S} {12,S} +6 C u0 p0 c0 {7,B} {8,B} {15,S} +7 C u0 p0 c0 {3,B} {6,B} {16,S} +8 C u0 p0 c0 {2,B} {6,B} {17,S} +9 C u0 p0 c0 {5,S} {10,D} {18,S} +10 C u0 p0 c0 {9,D} {19,S} {20,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C11H13-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +5 C u0 p0 c0 {1,S} {11,D} {17,S} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 C u0 p0 c0 {3,B} {9,B} {19,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {8,B} {21,S} +10 C u0 p0 c0 {6,B} {8,B} {22,S} +11 C u0 p0 c0 {5,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C12H15-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {20,S} +6 C u0 p0 c0 {1,S} {12,D} {19,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {4,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {11,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {23,S} +7 C u0 p0 c0 {2,S} {13,D} {22,S} +8 C u0 p0 c0 {5,B} {10,B} {24,S} +9 C u0 p0 c0 {5,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {26,S} +8 C u0 p0 c0 {2,S} {14,D} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {6,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C13H15-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {7,B} {8,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +5 C u0 p0 c0 {1,S} {13,D} {19,S} +6 C u0 p0 c0 {2,S} {12,D} {17,S} +7 C u0 p0 c0 {3,B} {11,B} {21,S} +8 C u0 p0 c0 {3,B} {9,B} {24,S} +9 C u0 p0 c0 {8,B} {10,B} {20,S} +10 C u0 p0 c0 {9,B} {11,B} {22,S} +11 C u0 p0 c0 {7,B} {10,B} {23,S} +12 C u0 p0 c0 {6,D} {25,S} {26,S} +13 C u0 p0 c0 {5,D} {27,S} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C14H17-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {2,S} {4,S} {21,S} +6 C u0 p0 c0 {1,S} {13,D} {20,S} +7 C u0 p0 c0 {2,S} {14,D} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {4,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {7,D} {30,S} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {24,S} +7 C u0 p0 c0 {1,S} {15,D} {25,S} +8 C u0 p0 c0 {2,S} {14,D} {23,S} +9 C u0 p0 c0 {5,B} {11,B} {26,S} +10 C u0 p0 c0 {5,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {13,B} {28,S} +12 C u0 p0 c0 {10,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {8,D} {31,S} {32,S} +15 C u0 p0 c0 {7,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C15H17-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {17,S} +3 C u0 p0 c0 {4,S} {8,B} {9,B} +4 *2 C u1 p0 c0 {2,S} {3,S} {20,S} +5 C u0 p0 c0 {1,S} {13,D} {18,S} +6 C u0 p0 c0 {1,S} {14,D} {19,S} +7 C u0 p0 c0 {2,S} {15,D} {21,S} +8 C u0 p0 c0 {3,B} {10,B} {22,S} +9 C u0 p0 c0 {3,B} {12,B} {23,S} +10 C u0 p0 c0 {8,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {25,S} +12 C u0 p0 c0 {9,B} {11,B} {26,S} +13 C u0 p0 c0 {5,D} {27,S} {28,S} +14 C u0 p0 c0 {6,D} {29,S} {30,S} +15 C u0 p0 c0 {7,D} {31,S} {32,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {15,S} + +C16H19-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {9,B} {10,B} +5 *2 C u1 p0 c0 {2,S} {4,S} {22,S} +6 C u0 p0 c0 {1,S} {16,D} {23,S} +7 C u0 p0 c0 {1,S} {15,D} {24,S} +8 C u0 p0 c0 {2,S} {14,D} {21,S} +9 C u0 p0 c0 {4,B} {11,B} {25,S} +10 C u0 p0 c0 {4,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {8,D} {30,S} {31,S} +15 C u0 p0 c0 {7,D} {32,S} {33,S} +16 C u0 p0 c0 {6,D} {34,S} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} + +C17H17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {19,S} {20,S} +3 C u0 p0 c0 {2,S} {7,B} {8,B} +4 C u0 p0 c0 {5,S} {9,B} {10,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {22,S} +6 C u0 p0 c0 {1,S} {17,D} {21,S} +7 C u0 p0 c0 {3,B} {14,B} {28,S} +8 C u0 p0 c0 {3,B} {16,B} {31,S} +9 C u0 p0 c0 {4,B} {11,B} {23,S} +10 C u0 p0 c0 {4,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {13,B} {25,S} +12 C u0 p0 c0 {10,B} {13,B} {26,S} +13 C u0 p0 c0 {11,B} {12,B} {27,S} +14 C u0 p0 c0 {7,B} {15,B} {29,S} +15 C u0 p0 c0 {14,B} {16,B} {30,S} +16 C u0 p0 c0 {8,B} {15,B} {32,S} +17 C u0 p0 c0 {6,D} {33,S} {34,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {17,S} + +C18H19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {19,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {8,B} {9,B} +5 C u0 p0 c0 {6,S} {10,B} {11,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {25,S} +7 C u0 p0 c0 {2,S} {18,D} {24,S} +8 C u0 p0 c0 {4,B} {16,B} {32,S} +9 C u0 p0 c0 {4,B} {17,B} {33,S} +10 C u0 p0 c0 {5,B} {12,B} {26,S} +11 C u0 p0 c0 {5,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {14,B} {28,S} +13 C u0 p0 c0 {11,B} {14,B} {29,S} +14 C u0 p0 c0 {12,B} {13,B} {30,S} +15 C u0 p0 c0 {16,B} {17,B} {31,S} +16 C u0 p0 c0 {8,B} {15,B} {34,S} +17 C u0 p0 c0 {9,B} {15,B} {35,S} +18 C u0 p0 c0 {7,D} {36,S} {37,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {8,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {18,S} + +C19H21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 C u0 p0 c0 {7,S} {11,B} {12,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {28,S} +8 C u0 p0 c0 {2,S} {19,D} {27,S} +9 C u0 p0 c0 {5,B} {18,B} {37,S} +10 C u0 p0 c0 {5,B} {17,B} {38,S} +11 C u0 p0 c0 {6,B} {13,B} {29,S} +12 C u0 p0 c0 {6,B} {14,B} {30,S} +13 C u0 p0 c0 {11,B} {15,B} {31,S} +14 C u0 p0 c0 {12,B} {15,B} {32,S} +15 C u0 p0 c0 {13,B} {14,B} {33,S} +16 C u0 p0 c0 {17,B} {18,B} {34,S} +17 C u0 p0 c0 {10,B} {16,B} {35,S} +18 C u0 p0 c0 {9,B} {16,B} {36,S} +19 C u0 p0 c0 {8,D} {39,S} {40,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {9,S} +38 H u0 p0 c0 {10,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {19,S} + +C13H13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +5 C u0 p0 c0 {1,S} {11,D} {18,S} +6 C u0 p0 c0 {3,B} {9,B} {21,S} +7 C u0 p0 c0 {3,B} {10,B} {23,S} +8 C u0 p0 c0 {9,B} {10,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 C u0 p0 c0 {7,B} {8,B} {22,S} +11 C u0 p0 c0 {5,D} {24,S} {25,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C14H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {13,S} {15,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {20,S} +6 C u0 p0 c0 {1,S} {12,D} {21,S} +7 C u0 p0 c0 {4,B} {10,B} {23,S} +8 C u0 p0 c0 {4,B} {9,B} {24,S} +9 C u0 p0 c0 {8,B} {11,B} {22,S} +10 C u0 p0 c0 {7,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {23,S} +7 C u0 p0 c0 {2,S} {13,D} {24,S} +8 C u0 p0 c0 {5,B} {12,B} {26,S} +9 C u0 p0 c0 {5,B} {11,B} {29,S} +10 C u0 p0 c0 {11,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {8,B} {10,B} {28,S} +13 C u0 p0 c0 {7,D} {30,S} {31,S} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C12H13-11 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {13,S} +2 C u0 p0 c0 {3,S} {6,B} {7,B} +3 *2 C u1 p0 c0 {1,S} {2,S} {15,S} +4 *3 C u0 p0 c0 {1,S} {11,D} {14,S} +5 C u0 p0 c0 {1,S} {12,D} {16,S} +6 C u0 p0 c0 {2,B} {9,B} {18,S} +7 C u0 p0 c0 {2,B} {8,B} {21,S} +8 C u0 p0 c0 {7,B} {10,B} {17,S} +9 C u0 p0 c0 {6,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {20,S} +11 C u0 p0 c0 {4,D} {22,S} {23,S} +12 C u0 p0 c0 {5,D} {24,S} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} + +C13H15-18 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {14,S} +2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {12,D} +4 C u0 p0 c0 {5,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +6 C u0 p0 c0 {1,S} {13,D} {19,S} +7 C u0 p0 c0 {4,B} {11,B} {22,S} +8 C u0 p0 c0 {4,B} {9,B} {24,S} +9 C u0 p0 c0 {8,B} {10,B} {20,S} +10 C u0 p0 c0 {9,B} {11,B} {21,S} +11 C u0 p0 c0 {7,B} {10,B} {23,S} +12 C u0 p0 c0 {3,D} {25,S} {26,S} +13 C u0 p0 c0 {6,D} {27,S} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C16H15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +3 C u0 p0 c0 {4,S} {8,B} {9,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {19,S} +5 C u0 p0 c0 {1,S} {16,D} {18,S} +6 C u0 p0 c0 {2,B} {15,B} {28,S} +7 C u0 p0 c0 {2,B} {14,B} {29,S} +8 C u0 p0 c0 {3,B} {10,B} {20,S} +9 C u0 p0 c0 {3,B} {11,B} {21,S} +10 C u0 p0 c0 {8,B} {12,B} {22,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} +13 C u0 p0 c0 {14,B} {15,B} {26,S} +14 C u0 p0 c0 {7,B} {13,B} {25,S} +15 C u0 p0 c0 {6,B} {13,B} {27,S} +16 C u0 p0 c0 {5,D} {30,S} {31,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {14,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {15,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {16,S} +31 H u0 p0 c0 {16,S} + +C11H12 +1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {2,D} {10,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 C u0 p0 c0 {4,S} {11,D} {17,S} +11 C u0 p0 c0 {10,D} {22,S} {23,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} + +C12H15-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {7,B} {8,B} +6 C u0 p0 c0 {1,S} {12,D} {20,S} +7 C u0 p0 c0 {5,B} {9,B} {21,S} +8 C u0 p0 c0 {5,B} {11,B} {25,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {9,B} {11,B} {23,S} +11 C u0 p0 c0 {8,B} {10,B} {24,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {13,D} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {24,S} +9 C u0 p0 c0 {6,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {9,B} {10,B} +8 C u0 p0 c0 {2,S} {14,D} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {27,S} +10 C u0 p0 c0 {7,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {10,B} {11,B} +9 C u0 p0 c0 {2,S} {15,D} {29,S} +10 C u0 p0 c0 {8,B} {12,B} {30,S} +11 C u0 p0 c0 {8,B} {13,B} {31,S} +12 C u0 p0 c0 {10,B} {14,B} {32,S} +13 C u0 p0 c0 {11,B} {14,B} {33,S} +14 C u0 p0 c0 {12,B} {13,B} {34,S} +15 C u0 p0 c0 {9,D} {35,S} {36,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C14H17-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {13,D} {21,S} +7 C u0 p0 c0 {2,S} {14,D} {22,S} +8 C u0 p0 c0 {5,B} {10,B} {23,S} +9 C u0 p0 c0 {5,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {7,D} {30,S} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {9,B} {10,B} +7 C u0 p0 c0 {1,S} {14,D} {24,S} +8 C u0 p0 c0 {2,S} {15,D} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {6,B} {12,B} {30,S} +11 C u0 p0 c0 {9,B} {13,B} {26,S} +12 C u0 p0 c0 {10,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {10,B} {11,B} +8 C u0 p0 c0 {1,S} {16,D} {28,S} +9 C u0 p0 c0 {2,S} {15,D} {27,S} +10 C u0 p0 c0 {7,B} {12,B} {29,S} +11 C u0 p0 c0 {7,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {14,B} {31,S} +13 C u0 p0 c0 {11,B} {14,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {33,S} +15 C u0 p0 c0 {9,D} {34,S} {35,S} +16 C u0 p0 c0 {8,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C16H19-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {8,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {17,S} +3 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {9,B} {10,B} +6 C u0 p0 c0 {2,S} {14,D} {22,S} +7 C u0 p0 c0 {2,S} {15,D} {23,S} +8 C u0 p0 c0 {1,S} {16,D} {24,S} +9 C u0 p0 c0 {5,B} {11,B} {27,S} +10 C u0 p0 c0 {5,B} {13,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {11,B} {13,B} {26,S} +13 C u0 p0 c0 {10,B} {12,B} {29,S} +14 C u0 p0 c0 {6,D} {30,S} {31,S} +15 C u0 p0 c0 {7,D} {32,S} {33,S} +16 C u0 p0 c0 {8,D} {34,S} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} + +C17H21-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {10,B} {11,B} +7 C u0 p0 c0 {1,S} {15,D} {25,S} +8 C u0 p0 c0 {1,S} {16,D} {26,S} +9 C u0 p0 c0 {2,S} {17,D} {27,S} +10 C u0 p0 c0 {6,B} {14,B} {30,S} +11 C u0 p0 c0 {6,B} {13,B} {31,S} +12 C u0 p0 c0 {13,B} {14,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {10,B} {12,B} {32,S} +15 C u0 p0 c0 {7,D} {33,S} {34,S} +16 C u0 p0 c0 {8,D} {35,S} {36,S} +17 C u0 p0 c0 {9,D} {37,S} {38,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {17,S} + +C18H19-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {19,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +3 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {4,S} {10,B} {11,B} +7 C u0 p0 c0 {1,S} {18,D} {25,S} +8 C u0 p0 c0 {5,B} {17,B} {33,S} +9 C u0 p0 c0 {5,B} {16,B} {34,S} +10 C u0 p0 c0 {6,B} {12,B} {26,S} +11 C u0 p0 c0 {6,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {14,B} {28,S} +13 C u0 p0 c0 {11,B} {14,B} {29,S} +14 C u0 p0 c0 {12,B} {13,B} {30,S} +15 C u0 p0 c0 {16,B} {17,B} {31,S} +16 C u0 p0 c0 {9,B} {15,B} {32,S} +17 C u0 p0 c0 {8,B} {15,B} {35,S} +18 C u0 p0 c0 {7,D} {36,S} {37,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {8,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {18,S} + +C19H21-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {20,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {5,S} {25,S} {26,S} {27,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 C u0 p0 c0 {5,S} {11,B} {12,B} +8 C u0 p0 c0 {2,S} {19,D} {28,S} +9 C u0 p0 c0 {6,B} {18,B} {34,S} +10 C u0 p0 c0 {6,B} {16,B} {36,S} +11 C u0 p0 c0 {7,B} {13,B} {29,S} +12 C u0 p0 c0 {7,B} {14,B} {30,S} +13 C u0 p0 c0 {11,B} {15,B} {31,S} +14 C u0 p0 c0 {12,B} {15,B} {32,S} +15 C u0 p0 c0 {13,B} {14,B} {33,S} +16 C u0 p0 c0 {10,B} {17,B} {35,S} +17 C u0 p0 c0 {16,B} {18,B} {37,S} +18 C u0 p0 c0 {9,B} {17,B} {38,S} +19 C u0 p0 c0 {8,D} {39,S} {40,S} +20 H u0 p0 c0 {1,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {19,S} + +C20H23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {6,S} {28,S} {29,S} {30,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {10,B} {11,B} +8 C u0 p0 c0 {6,S} {12,B} {13,B} +9 C u0 p0 c0 {2,S} {20,D} {31,S} +10 C u0 p0 c0 {7,B} {18,B} {37,S} +11 C u0 p0 c0 {7,B} {17,B} {38,S} +12 C u0 p0 c0 {8,B} {14,B} {32,S} +13 C u0 p0 c0 {8,B} {15,B} {33,S} +14 C u0 p0 c0 {12,B} {16,B} {34,S} +15 C u0 p0 c0 {13,B} {16,B} {35,S} +16 C u0 p0 c0 {14,B} {15,B} {36,S} +17 C u0 p0 c0 {11,B} {19,B} {39,S} +18 C u0 p0 c0 {10,B} {19,B} {40,S} +19 C u0 p0 c0 {17,B} {18,B} {41,S} +20 C u0 p0 c0 {9,D} {42,S} {43,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {10,S} +38 H u0 p0 c0 {11,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {19,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {20,S} + +C14H15-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {7,B} {8,B} +6 C u0 p0 c0 {1,S} {12,D} {21,S} +7 C u0 p0 c0 {5,B} {10,B} {23,S} +8 C u0 p0 c0 {5,B} {9,B} {26,S} +9 C u0 p0 c0 {8,B} {11,B} {22,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {16,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {13,D} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {29,S} +10 C u0 p0 c0 {8,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {7,D} {30,S} {31,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {9,B} {10,B} +8 C u0 p0 c0 {2,S} {14,D} {27,S} +9 C u0 p0 c0 {7,B} {12,B} {28,S} +10 C u0 p0 c0 {7,B} {13,B} {31,S} +11 C u0 p0 c0 {12,B} {13,B} {29,S} +12 C u0 p0 c0 {9,B} {11,B} {30,S} +13 C u0 p0 c0 {10,B} {11,B} {32,S} +14 C u0 p0 c0 {8,D} {33,S} {34,S} +15 C u0 p0 c0 {1,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C13H15-19 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {14,S} +2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {7,B} {8,B} +5 *3 C u0 p0 c0 {1,S} {12,D} {18,S} +6 C u0 p0 c0 {1,S} {13,D} {19,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {20,S} +10 C u0 p0 c0 {8,B} {11,B} {21,S} +11 C u0 p0 c0 {9,B} {10,B} {23,S} +12 C u0 p0 c0 {5,D} {25,S} {26,S} +13 C u0 p0 c0 {6,D} {27,S} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C14H17-21 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {15,S} +2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *3 C u0 p0 c0 {1,S} {2,S} {13,D} +6 C u0 p0 c0 {4,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {14,D} {22,S} +8 C u0 p0 c0 {6,B} {11,B} {23,S} +9 C u0 p0 c0 {6,B} {12,B} {24,S} +10 C u0 p0 c0 {11,B} {12,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 C u0 p0 c0 {9,B} {10,B} {27,S} +13 C u0 p0 c0 {5,D} {28,S} {29,S} +14 C u0 p0 c0 {7,D} {30,S} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C17H17-2 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {18,S} +2 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {3,S} {9,B} {10,B} +6 C u0 p0 c0 {1,S} {17,D} {22,S} +7 C u0 p0 c0 {4,B} {15,B} {31,S} +8 C u0 p0 c0 {4,B} {16,B} {32,S} +9 C u0 p0 c0 {5,B} {11,B} {23,S} +10 C u0 p0 c0 {5,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {13,B} {25,S} +12 C u0 p0 c0 {10,B} {13,B} {26,S} +13 C u0 p0 c0 {11,B} {12,B} {27,S} +14 C u0 p0 c0 {15,B} {16,B} {29,S} +15 C u0 p0 c0 {7,B} {14,B} {28,S} +16 C u0 p0 c0 {8,B} {14,B} {30,S} +17 C u0 p0 c0 {6,D} {33,S} {34,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {15,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {16,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {8,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {17,S} + +C6H6-6 +1 *1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *2 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +C7H9-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {7,D} {18,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {8,D} {21,S} +7 *2 C u1 p0 c0 {2,S} {9,S} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C9H11-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {2,S} {7,D} {14,S} +5 *2 C u1 p0 c0 {1,S} {8,S} {15,S} +6 C u0 p0 c0 {3,D} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {17,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 *2 C u1 p0 c0 {2,S} {9,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {4,D} {21,S} {22,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {9,D} {20,S} +6 C u0 p0 c0 {2,S} {8,D} {19,S} +7 *2 C u1 p0 c0 {2,S} {10,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {5,D} {24,S} {25,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C11H13-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} +3 C u0 p0 c0 {2,S} {7,D} {14,S} +4 C u0 p0 c0 {1,S} {9,D} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {16,S} +6 *2 C u1 p0 c0 {2,S} {10,S} {17,S} +7 C u0 p0 c0 {3,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {4,D} {22,S} {23,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {9,D} {18,S} +5 C u0 p0 c0 {1,S} {10,D} {19,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 *2 C u1 p0 c0 {2,S} {11,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {4,D} {23,S} {24,S} +10 C u0 p0 c0 {5,D} {25,S} {26,S} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C13H13-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {11,D} {17,S} +5 C u0 p0 c0 {3,B} {9,B} {20,S} +6 C u0 p0 c0 {3,B} {10,B} {23,S} +7 *2 C u1 p0 c0 {1,S} {12,S} {18,S} +8 C u0 p0 c0 {9,B} {10,B} {19,S} +9 C u0 p0 c0 {5,B} {8,B} {21,S} +10 C u0 p0 c0 {6,B} {8,B} {22,S} +11 C u0 p0 c0 {4,D} {24,S} {25,S} +12 C u0 p0 c0 {7,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C14H15-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 C u0 p0 c0 {2,S} {12,D} {20,S} +6 C u0 p0 c0 {4,B} {10,B} {22,S} +7 C u0 p0 c0 {4,B} {9,B} {25,S} +8 *2 C u1 p0 c0 {2,S} {13,S} {21,S} +9 C u0 p0 c0 {7,B} {11,B} {23,S} +10 C u0 p0 c0 {6,B} {11,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {5,D} {27,S} {28,S} +13 C u0 p0 c0 {8,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {2,S} {13,D} {23,S} +7 C u0 p0 c0 {5,B} {10,B} {26,S} +8 C u0 p0 c0 {5,B} {12,B} {29,S} +9 *2 C u1 p0 c0 {2,S} {14,S} {24,S} +10 C u0 p0 c0 {7,B} {11,B} {25,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {8,B} {11,B} {28,S} +13 C u0 p0 c0 {6,D} {30,S} {31,S} +14 C u0 p0 c0 {9,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C9H9-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {14,S} +5 C u0 p0 c0 {3,D} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {4,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H11-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {6,D} {16,S} +5 *2 C u1 p0 c0 {1,S} {8,S} {17,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {7,D} {19,S} +6 *2 C u1 p0 c0 {2,S} {9,S} {20,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {6,S} {11,T} +10 C u0 p0 c0 {8,T} {24,S} +11 C u0 p0 c0 {9,T} {23,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} + +C8H9-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,D} {10,S} +3 *3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {12,S} +5 C u0 p0 c0 {2,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C9H11-25 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 *2 C u1 p0 c0 {1,S} {8,S} {15,S} +6 C u0 p0 c0 {3,D} {18,S} {19,S} +7 C u0 p0 c0 {4,D} {16,S} {17,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C12H11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {10,D} {14,S} +4 C u0 p0 c0 {2,B} {8,B} {19,S} +5 C u0 p0 c0 {2,B} {9,B} {20,S} +6 *2 C u1 p0 c0 {1,S} {11,S} {15,S} +7 C u0 p0 c0 {8,B} {9,B} {18,S} +8 C u0 p0 c0 {4,B} {7,B} {16,S} +9 C u0 p0 c0 {5,B} {7,B} {17,S} +10 C u0 p0 c0 {3,D} {21,S} {22,S} +11 C u0 p0 c0 {6,S} {12,T} +12 C u0 p0 c0 {11,T} {23,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {12,S} + +C7H8-16 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 *1 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +C8H11-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 C u0 p0 c0 {1,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-31 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +7 C u0 p0 c0 {2,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {10,S} +8 C u0 p0 c0 {2,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C10H13-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {2,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {4,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-31 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {2,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {5,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-27 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {11,S} +7 C u0 p0 c0 {1,S} {10,D} {24,S} +8 C u0 p0 c0 {2,S} {9,D} {23,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 C u0 p0 c0 {7,D} {27,S} {28,S} +11 C u0 p0 c0 {6,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H15-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 C u0 p0 c0 {2,S} {9,D} {19,S} +7 C u0 p0 c0 {2,S} {10,D} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {4,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C13H17-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {12,S} +6 C u0 p0 c0 {1,S} {11,D} {22,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {2,S} {9,D} {21,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {6,D} {28,S} {29,S} +12 C u0 p0 c0 {5,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C14H15-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +6 C u0 p0 c0 {1,S} {12,D} {21,S} +7 C u0 p0 c0 {4,B} {11,B} {22,S} +8 C u0 p0 c0 {4,B} {9,B} {24,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {7,B} {10,B} {26,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {2,S} {4,S} {14,S} +7 C u0 p0 c0 {2,S} {13,D} {24,S} +8 C u0 p0 c0 {5,B} {11,B} {25,S} +9 C u0 p0 c0 {5,B} {10,B} {28,S} +10 C u0 p0 c0 {9,B} {12,B} {26,S} +11 C u0 p0 c0 {8,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {7,D} {30,S} {31,S} +14 C u0 p0 c0 {6,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {15,S} +8 C u0 p0 c0 {2,S} {14,D} {27,S} +9 C u0 p0 c0 {6,B} {12,B} {31,S} +10 C u0 p0 c0 {6,B} {11,B} {32,S} +11 C u0 p0 c0 {10,B} {13,B} {28,S} +12 C u0 p0 c0 {9,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {8,D} {33,S} {34,S} +15 C u0 p0 c0 {7,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C10H11-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {4,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {5,S} {11,T} +10 C u0 p0 c0 {8,T} {24,S} +11 C u0 p0 c0 {9,T} {23,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} + +C12H15-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +7 C u0 p0 c0 {2,S} {8,D} {23,S} +8 C u0 p0 c0 {7,D} {24,S} {25,S} +9 C u0 p0 c0 {1,S} {11,T} +10 C u0 p0 c0 {6,S} {12,T} +11 C u0 p0 c0 {9,T} {27,S} +12 C u0 p0 c0 {10,T} {26,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {11,S} + +C9H11-26 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 *3 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-25 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {7,D} +5 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {4,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C13H13-3 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {12,S} +5 C u0 p0 c0 {1,S} {11,D} {18,S} +6 C u0 p0 c0 {3,B} {10,B} {22,S} +7 C u0 p0 c0 {3,B} {9,B} {23,S} +8 C u0 p0 c0 {9,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {19,S} +10 C u0 p0 c0 {6,B} {8,B} {20,S} +11 C u0 p0 c0 {5,D} {24,S} {25,S} +12 C u0 p0 c0 {4,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C5H6-5 +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {1,D} {8,S} {9,S} +4 C u0 p0 c0 {5,D} {10,S} {11,S} +5 *2 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C6H9-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C7H11-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {7,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C8H13-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {8,D} {20,S} {21,S} +8 *2 C u1 p0 c0 {2,S} {7,D} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C9H15-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 C u0 p0 c0 {9,D} {23,S} {24,S} +9 *2 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} + +C8H11-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {8,D} {18,S} {19,S} +8 *2 C u1 p0 c0 {1,S} {7,D} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C9H13-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,D} {16,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {4,D} {19,S} {20,S} +8 C u0 p0 c0 {9,D} {21,S} {22,S} +9 *2 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H15-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {8,D} {19,S} +6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {5,D} {22,S} {23,S} +9 C u0 p0 c0 {10,D} {24,S} {25,S} +10 *2 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C10H13-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {12,S} +3 C u0 p0 c0 {1,S} {8,D} {14,S} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {3,D} {20,S} {21,S} +9 C u0 p0 c0 {10,D} {22,S} {23,S} +10 *2 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} + +C11H15-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {9,D} {17,S} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 C u0 p0 c0 {2,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {4,D} {23,S} {24,S} +10 C u0 p0 c0 {11,D} {25,S} {26,S} +11 *2 C u1 p0 c0 {2,S} {10,D} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C12H13-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {10,D} {16,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {8,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {6,B} {7,B} {21,S} +10 C u0 p0 c0 {4,D} {22,S} {23,S} +11 C u0 p0 c0 {12,D} {24,S} {25,S} +12 *2 C u1 p0 c0 {1,S} {11,D} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} + +C13H15-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {13,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 C u0 p0 c0 {2,S} {11,D} {19,S} +6 C u0 p0 c0 {4,B} {10,B} {21,S} +7 C u0 p0 c0 {4,B} {8,B} {24,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {8,B} {10,B} {22,S} +10 C u0 p0 c0 {6,B} {9,B} {23,S} +11 C u0 p0 c0 {5,D} {25,S} {26,S} +12 C u0 p0 c0 {13,D} {27,S} {28,S} +13 *2 C u1 p0 c0 {2,S} {12,D} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} + +C14H17-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {2,S} {12,D} {22,S} +7 C u0 p0 c0 {5,B} {11,B} {23,S} +8 C u0 p0 c0 {5,B} {9,B} {25,S} +9 C u0 p0 c0 {8,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {26,S} +11 C u0 p0 c0 {7,B} {10,B} {27,S} +12 C u0 p0 c0 {6,D} {28,S} {29,S} +13 C u0 p0 c0 {14,D} {30,S} {31,S} +14 *2 C u1 p0 c0 {2,S} {13,D} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} + +C8H9-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-27 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,D} {15,S} +5 C u0 p0 c0 {4,D} {16,S} {17,S} +6 C u0 p0 c0 {7,D} {18,S} {19,S} +7 *2 C u1 p0 c0 {2,S} {6,D} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-27 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {6,D} {18,S} +6 C u0 p0 c0 {5,D} {19,S} {20,S} +7 C u0 p0 c0 {8,D} {21,S} {22,S} +8 *2 C u1 p0 c0 {2,S} {7,D} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C7H9-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {7,D} {15,S} {16,S} +7 *2 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C8H11-22 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {16,S} {17,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 C u0 p0 c0 {8,D} {18,S} {19,S} +8 *2 C u1 p0 c0 {1,S} {7,D} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C11H11-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {9,D} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {17,S} +5 C u0 p0 c0 {2,B} {7,B} {18,S} +6 C u0 p0 c0 {7,B} {8,B} {14,S} +7 C u0 p0 c0 {5,B} {6,B} {15,S} +8 C u0 p0 c0 {4,B} {6,B} {16,S} +9 C u0 p0 c0 {3,D} {19,S} {20,S} +10 C u0 p0 c0 {11,D} {21,S} {22,S} +11 *2 C u1 p0 c0 {1,S} {10,D} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} + +C5H8-5 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 *2 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C6H11-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 *2 C u1 p0 c0 {1,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 *2 C u1 p0 c0 {1,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 *2 C u1 p0 c0 {1,S} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {9,D} {22,S} +8 *2 C u1 p0 c0 {2,S} {23,S} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C8H13-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 *2 C u1 p0 c0 {1,S} {16,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {4,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 *2 C u1 p0 c0 {1,S} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 C u0 p0 c0 {2,S} {10,D} {21,S} +8 *2 C u1 p0 c0 {2,S} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H15-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {10,D} {17,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 *2 C u1 p0 c0 {1,S} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {4,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 C u0 p0 c0 {1,S} {10,D} {19,S} +7 C u0 p0 c0 {2,S} {11,D} {20,S} +8 *2 C u1 p0 c0 {2,S} {21,S} {22,S} +9 C u0 p0 c0 {5,D} {23,S} {24,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {27,S} {28,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H15-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 C u0 p0 c0 {1,S} {12,D} {18,S} +6 C u0 p0 c0 {4,B} {8,B} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 *2 C u1 p0 c0 {1,S} {24,S} {25,S} +12 C u0 p0 c0 {5,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 C u0 p0 c0 {1,S} {13,D} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {25,S} +8 C u0 p0 c0 {5,B} {11,B} {26,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {9,B} {11,B} {23,S} +11 C u0 p0 c0 {8,B} {10,B} {24,S} +12 *2 C u1 p0 c0 {1,S} {27,S} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {2,S} {14,D} {24,S} +8 C u0 p0 c0 {6,B} {11,B} {25,S} +9 C u0 p0 c0 {6,B} {10,B} {28,S} +10 C u0 p0 c0 {9,B} {12,B} {26,S} +11 C u0 p0 c0 {8,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 *2 C u1 p0 c0 {2,S} {30,S} {31,S} +14 C u0 p0 c0 {7,D} {32,S} {33,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C8H11-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 *2 C u1 p0 c0 {1,S} {18,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 *2 C u1 p0 c0 {1,S} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C7H11-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 *2 C u1 p0 c0 {1,S} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {7,D} +5 C u0 p0 c0 {1,S} {8,D} {15,S} +6 *2 C u1 p0 c0 {1,S} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C11H13-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {11,D} {15,S} +5 C u0 p0 c0 {3,B} {9,B} {19,S} +6 C u0 p0 c0 {3,B} {8,B} {20,S} +7 C u0 p0 c0 {8,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {7,B} {16,S} +9 C u0 p0 c0 {5,B} {7,B} {17,S} +10 *2 C u1 p0 c0 {1,S} {21,S} {22,S} +11 C u0 p0 c0 {4,D} {23,S} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C6H10-4 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *2 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C7H13-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {17,S} +6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {20,S} +7 C u0 p0 c0 {1,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {23,S} +8 C u0 p0 c0 {1,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C10H19-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {26,S} +9 C u0 p0 c0 {2,S} {10,D} {27,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} + +C9H15-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {2,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +7 C u0 p0 c0 {1,S} {9,D} {22,S} +8 C u0 p0 c0 {2,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {24,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {2,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {29,S} {30,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C11H17-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +6 C u0 p0 c0 {1,S} {11,D} {22,S} +7 C u0 p0 c0 {2,S} {9,D} {20,S} +8 C u0 p0 c0 {2,S} {10,D} {21,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {6,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {22,S} +7 C u0 p0 c0 {2,S} {10,D} {23,S} +8 C u0 p0 c0 {2,S} {11,D} {24,S} +9 C u0 p0 c0 {1,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C13H17-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {22,S} +7 C u0 p0 c0 {1,S} {13,D} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {26,S} +9 C u0 p0 c0 {5,B} {12,B} {28,S} +10 C u0 p0 c0 {11,B} {12,B} {24,S} +11 C u0 p0 c0 {8,B} {10,B} {25,S} +12 C u0 p0 c0 {9,B} {10,B} {27,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {1,S} {5,S} {25,S} +8 C u0 p0 c0 {1,S} {14,D} {26,S} +9 C u0 p0 c0 {6,B} {13,B} {30,S} +10 C u0 p0 c0 {6,B} {11,B} {31,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {11,B} {13,B} {28,S} +13 C u0 p0 c0 {9,B} {12,B} {29,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {1,S} {10,B} {11,B} +8 *2 C u1 p0 c0 {2,S} {6,S} {28,S} +9 C u0 p0 c0 {2,S} {15,D} {29,S} +10 C u0 p0 c0 {7,B} {13,B} {30,S} +11 C u0 p0 c0 {7,B} {12,B} {33,S} +12 C u0 p0 c0 {11,B} {14,B} {31,S} +13 C u0 p0 c0 {10,B} {14,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {34,S} +15 C u0 p0 c0 {9,D} {35,S} {36,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C9H13-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +7 C u0 p0 c0 {1,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {24,S} +8 C u0 p0 c0 {1,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C8H13-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 *3 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *3 C u0 p0 c0 {1,S} {3,S} {8,D} +6 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C12H15-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {19,S} +6 C u0 p0 c0 {1,S} {12,D} {20,S} +7 C u0 p0 c0 {4,B} {11,B} {24,S} +8 C u0 p0 c0 {4,B} {10,B} {25,S} +9 C u0 p0 c0 {10,B} {11,B} {21,S} +10 C u0 p0 c0 {8,B} {9,B} {22,S} +11 C u0 p0 c0 {7,B} {9,B} {23,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C7H12-2 +1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *1 C u0 p0 c0 {3,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C8H15-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C10H19-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {10,D} {27,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} + +C11H21-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +8 C u0 p0 c0 {9,S} {27,S} {28,S} {29,S} +9 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +10 C u0 p0 c0 {2,S} {11,D} {30,S} +11 C u0 p0 c0 {10,D} {31,S} {32,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {11,S} + +C10H17-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {2,S} {9,D} {22,S} +9 C u0 p0 c0 {8,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {2,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C12H21-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {12,D} {29,S} +10 C u0 p0 c0 {2,S} {11,D} {28,S} +11 C u0 p0 c0 {10,D} {30,S} {31,S} +12 C u0 p0 c0 {9,D} {32,S} {33,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C12H19-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {2,S} {12,D} {24,S} +9 C u0 p0 c0 {2,S} {11,D} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {8,D} {30,S} {31,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C13H21-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {11,D} {26,S} +9 C u0 p0 c0 {2,S} {12,D} {27,S} +10 C u0 p0 c0 {1,S} {13,D} {28,S} +11 C u0 p0 c0 {8,D} {29,S} {30,S} +12 C u0 p0 c0 {9,D} {31,S} {32,S} +13 C u0 p0 c0 {10,D} {33,S} {34,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} + +C14H19-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 C u0 p0 c0 {1,S} {14,D} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {27,S} +10 C u0 p0 c0 {7,B} {13,B} {31,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {11,B} {13,B} {29,S} +13 C u0 p0 c0 {10,B} {12,B} {30,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {10,B} {11,B} +9 C u0 p0 c0 {1,S} {15,D} {29,S} +10 C u0 p0 c0 {8,B} {14,B} {30,S} +11 C u0 p0 c0 {8,B} {12,B} {33,S} +12 C u0 p0 c0 {11,B} {13,B} {31,S} +13 C u0 p0 c0 {12,B} {14,B} {32,S} +14 C u0 p0 c0 {10,B} {13,B} {34,S} +15 C u0 p0 c0 {9,D} {35,S} {36,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C16H23-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {8,S} {26,S} {27,S} {28,S} +7 C u0 p0 c0 {8,S} {29,S} {30,S} {31,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {11,B} {12,B} +10 C u0 p0 c0 {2,S} {16,D} {32,S} +11 C u0 p0 c0 {9,B} {13,B} {35,S} +12 C u0 p0 c0 {9,B} {14,B} {37,S} +13 C u0 p0 c0 {11,B} {15,B} {33,S} +14 C u0 p0 c0 {12,B} {15,B} {34,S} +15 C u0 p0 c0 {13,B} {14,B} {36,S} +16 C u0 p0 c0 {10,D} {38,S} {39,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {12,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {16,S} + +C10H15-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {12,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C12H19-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {11,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +8 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {10,D} {28,S} +10 C u0 p0 c0 {9,D} {29,S} {30,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {31,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} + +C9H15-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *3 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *3 C u0 p0 c0 {1,S} {5,S} {9,D} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C13H17-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *3 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {13,D} {23,S} +8 C u0 p0 c0 {6,B} {11,B} {27,S} +9 C u0 p0 c0 {6,B} {12,B} {28,S} +10 C u0 p0 c0 {11,B} {12,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {24,S} +12 C u0 p0 c0 {9,B} {10,B} {26,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C7H10-6 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u0 p0 c0 {2,D} {5,S} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {12,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +C8H13-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-41 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} + +C10H17-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {8,S} {22,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 *2 C u1 p0 c0 {2,S} {9,S} {25,S} +8 C u0 p0 c0 {2,S} {10,D} {24,S} +9 C u0 p0 c0 {7,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {29,S} {30,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C10H15-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {17,S} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {8,D} {16,S} +7 C u0 p0 c0 {4,S} {10,D} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {8,S} {20,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 C u0 p0 c0 {2,S} {9,D} {19,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 C u0 p0 c0 {6,D} {27,S} {28,S} +11 C u0 p0 c0 {8,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C12H19-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {9,S} {23,S} +7 C u0 p0 c0 {1,S} {10,D} {22,S} +8 C u0 p0 c0 {2,S} {11,D} {24,S} +9 C u0 p0 c0 {6,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {30,S} {31,S} +12 C u0 p0 c0 {9,D} {28,S} {29,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} + +C12H17-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {18,S} +5 C u0 p0 c0 {1,S} {9,D} {17,S} +6 C u0 p0 c0 {2,S} {11,D} {19,S} +7 C u0 p0 c0 {2,S} {10,D} {20,S} +8 C u0 p0 c0 {4,S} {12,D} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {6,D} {28,S} {29,S} +12 C u0 p0 c0 {8,D} {24,S} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} + +C13H19-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {9,S} {22,S} +6 C u0 p0 c0 {1,S} {10,D} {20,S} +7 C u0 p0 c0 {1,S} {11,D} {21,S} +8 C u0 p0 c0 {2,S} {12,D} {23,S} +9 C u0 p0 c0 {5,S} {13,D} {24,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {27,S} {28,S} +12 C u0 p0 c0 {8,D} {29,S} {30,S} +13 C u0 p0 c0 {9,D} {31,S} {32,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C14H17-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {12,S} {21,S} +6 C u0 p0 c0 {1,S} {13,D} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {25,S} +8 C u0 p0 c0 {4,B} {10,B} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {11,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {5,S} {14,D} {22,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {12,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {13,S} {23,S} +7 C u0 p0 c0 {1,S} {14,D} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {27,S} +9 C u0 p0 c0 {5,B} {12,B} {30,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {9,B} {11,B} {29,S} +13 C u0 p0 c0 {6,S} {15,D} {25,S} +14 C u0 p0 c0 {7,D} {33,S} {34,S} +15 C u0 p0 c0 {13,D} {31,S} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} + +C16H21-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {14,S} {26,S} +8 C u0 p0 c0 {2,S} {15,D} {27,S} +9 C u0 p0 c0 {6,B} {11,B} {32,S} +10 C u0 p0 c0 {6,B} {13,B} {33,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {11,B} {13,B} {30,S} +13 C u0 p0 c0 {10,B} {12,B} {31,S} +14 C u0 p0 c0 {7,S} {16,D} {28,S} +15 C u0 p0 c0 {8,D} {36,S} {37,S} +16 C u0 p0 c0 {14,D} {34,S} {35,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {15,S} + +C10H13-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {16,S} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {4,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {12,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {19,S} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {11,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {8,S} {22,S} +7 C u0 p0 c0 {1,S} {9,D} {23,S} +8 C u0 p0 c0 {6,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C9H13-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {14,S} +4 *3 C u0 p0 c0 {1,S} {7,D} {13,S} +5 C u0 p0 c0 {1,S} {8,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 C u0 p0 c0 {5,D} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *2 C u1 p0 c0 {1,S} {7,S} {17,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {5,S} {10,D} {19,S} +8 C u0 p0 c0 {4,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C13H15-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {1,S} {11,S} {18,S} +5 C u0 p0 c0 {1,S} {12,D} {17,S} +6 C u0 p0 c0 {3,B} {10,B} {23,S} +7 C u0 p0 c0 {3,B} {9,B} {24,S} +8 C u0 p0 c0 {9,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {20,S} +10 C u0 p0 c0 {6,B} {8,B} {22,S} +11 C u0 p0 c0 {4,S} {13,D} {19,S} +12 C u0 p0 c0 {5,D} {25,S} {26,S} +13 C u0 p0 c0 {11,D} {27,S} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C8H12-2 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +5 C u0 p0 c0 {4,S} {7,D} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +C9H15-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {22,S} +8 C u0 p0 c0 {6,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {26,S} {27,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} + +C11H19-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {7,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {29,S} {30,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} + +C12H21-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {10,S} +9 C u0 p0 c0 {2,S} {11,D} {28,S} +10 C u0 p0 c0 {8,S} {12,D} {29,S} +11 C u0 p0 c0 {9,D} {32,S} {33,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {11,S} + +C11H17-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 C u0 p0 c0 {2,S} {9,D} {20,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 C u0 p0 c0 {6,D} {27,S} {28,S} +11 C u0 p0 c0 {8,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C12H19-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {2,S} {11,D} {24,S} +9 C u0 p0 c0 {6,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {30,S} {31,S} +12 C u0 p0 c0 {9,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} + +C13H21-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {10,S} +8 C u0 p0 c0 {1,S} {12,D} {27,S} +9 C u0 p0 c0 {2,S} {11,D} {26,S} +10 C u0 p0 c0 {7,S} {13,D} {28,S} +11 C u0 p0 c0 {9,D} {31,S} {32,S} +12 C u0 p0 c0 {8,D} {33,S} {34,S} +13 C u0 p0 c0 {10,D} {29,S} {30,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {12,S} + +C13H19-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {12,D} {23,S} +7 C u0 p0 c0 {2,S} {10,D} {21,S} +8 C u0 p0 c0 {2,S} {11,D} {22,S} +9 C u0 p0 c0 {5,S} {13,D} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 C u0 p0 c0 {6,D} {29,S} {30,S} +13 C u0 p0 c0 {9,D} {31,S} {32,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C14H21-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +7 C u0 p0 c0 {2,S} {11,D} {24,S} +8 C u0 p0 c0 {2,S} {12,D} {25,S} +9 C u0 p0 c0 {1,S} {13,D} {26,S} +10 C u0 p0 c0 {6,S} {14,D} {27,S} +11 C u0 p0 c0 {7,D} {28,S} {29,S} +12 C u0 p0 c0 {8,D} {30,S} {31,S} +13 C u0 p0 c0 {9,D} {34,S} {35,S} +14 C u0 p0 c0 {10,D} {32,S} {33,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {13,S} + +C15H19-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {10,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {14,D} {24,S} +8 C u0 p0 c0 {6,B} {12,B} {26,S} +9 C u0 p0 c0 {6,B} {11,B} {29,S} +10 C u0 p0 c0 {5,S} {15,D} {25,S} +11 C u0 p0 c0 {9,B} {13,B} {27,S} +12 C u0 p0 c0 {8,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {10,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {11,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 C u0 p0 c0 {1,S} {15,D} {27,S} +9 C u0 p0 c0 {7,B} {12,B} {30,S} +10 C u0 p0 c0 {7,B} {14,B} {31,S} +11 C u0 p0 c0 {6,S} {16,D} {28,S} +12 C u0 p0 c0 {9,B} {13,B} {29,S} +13 C u0 p0 c0 {12,B} {14,B} {32,S} +14 C u0 p0 c0 {10,B} {13,B} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {11,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C17H23-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {12,S} +8 C u0 p0 c0 {1,S} {10,B} {11,B} +9 C u0 p0 c0 {2,S} {16,D} {30,S} +10 C u0 p0 c0 {8,B} {14,B} {32,S} +11 C u0 p0 c0 {8,B} {13,B} {33,S} +12 C u0 p0 c0 {7,S} {17,D} {31,S} +13 C u0 p0 c0 {11,B} {15,B} {34,S} +14 C u0 p0 c0 {10,B} {15,B} {35,S} +15 C u0 p0 c0 {13,B} {14,B} {36,S} +16 C u0 p0 c0 {9,D} {37,S} {38,S} +17 C u0 p0 c0 {12,D} {39,S} {40,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {17,S} + +C11H15-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {24,S} {25,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C12H17-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {11,S} {13,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {23,S} +8 C u0 p0 c0 {6,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H19-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {12,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +8 C u0 p0 c0 {1,S} {10,D} {26,S} +9 C u0 p0 c0 {7,S} {11,D} {27,S} +10 C u0 p0 c0 {8,D} {30,S} {31,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} + +C10H15-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 *3 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {4,S} {10,D} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +6 *3 C u0 p0 c0 {1,S} {3,S} {9,D} +7 C u0 p0 c0 {1,S} {10,D} {21,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {27,S} {28,S} +11 C u0 p0 c0 {8,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C14H17-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +5 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {1,S} {13,D} {21,S} +7 C u0 p0 c0 {5,B} {12,B} {26,S} +8 C u0 p0 c0 {5,B} {11,B} {27,S} +9 C u0 p0 c0 {4,S} {14,D} {22,S} +10 C u0 p0 c0 {11,B} {12,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {23,S} +12 C u0 p0 c0 {7,B} {10,B} {24,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {9,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C9H12 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {9,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {13,S} +6 C u0 p0 c0 {3,S} {8,D} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 C u0 p0 c0 {4,D} {20,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C10H15-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {4,S} {9,D} {18,S} +7 C u0 p0 c0 {4,S} {10,D} {19,S} +8 C u0 p0 c0 {5,D} {24,S} {25,S} +9 C u0 p0 c0 {6,D} {20,S} {21,S} +10 C u0 p0 c0 {7,D} {22,S} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} + +C11H17-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 C u0 p0 c0 {5,S} {10,D} {21,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {27,S} {28,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {8,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} + +C12H19-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {6,S} {11,D} {24,S} +9 C u0 p0 c0 {6,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {30,S} {31,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {9,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} + +C13H21-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +8 C u0 p0 c0 {2,S} {11,D} {26,S} +9 C u0 p0 c0 {7,S} {12,D} {27,S} +10 C u0 p0 c0 {7,S} {13,D} {28,S} +11 C u0 p0 c0 {8,D} {29,S} {30,S} +12 C u0 p0 c0 {9,D} {31,S} {32,S} +13 C u0 p0 c0 {10,D} {33,S} {34,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} + +C12H17-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {10,D} {19,S} +7 C u0 p0 c0 {4,S} {11,D} {20,S} +8 C u0 p0 c0 {4,S} {12,D} {21,S} +9 C u0 p0 c0 {5,D} {26,S} {27,S} +10 C u0 p0 c0 {6,D} {28,S} {29,S} +11 C u0 p0 c0 {7,D} {22,S} {23,S} +12 C u0 p0 c0 {8,D} {24,S} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} + +C13H19-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 C u0 p0 c0 {2,S} {11,D} {22,S} +8 C u0 p0 c0 {5,S} {12,D} {23,S} +9 C u0 p0 c0 {5,S} {13,D} {24,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {31,S} {32,S} +12 C u0 p0 c0 {8,D} {27,S} {28,S} +13 C u0 p0 c0 {9,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {11,S} + +C14H21-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +7 C u0 p0 c0 {1,S} {12,D} {25,S} +8 C u0 p0 c0 {2,S} {11,D} {24,S} +9 C u0 p0 c0 {6,S} {13,D} {26,S} +10 C u0 p0 c0 {6,S} {14,D} {27,S} +11 C u0 p0 c0 {8,D} {32,S} {33,S} +12 C u0 p0 c0 {7,D} {34,S} {35,S} +13 C u0 p0 c0 {9,D} {28,S} {29,S} +14 C u0 p0 c0 {10,D} {30,S} {31,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {12,S} +35 H u0 p0 c0 {12,S} + +C14H19-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,D} {19,S} +6 C u0 p0 c0 {2,S} {12,D} {20,S} +7 C u0 p0 c0 {2,S} {11,D} {21,S} +8 C u0 p0 c0 {4,S} {13,D} {22,S} +9 C u0 p0 c0 {4,S} {14,D} {23,S} +10 C u0 p0 c0 {5,D} {28,S} {29,S} +11 C u0 p0 c0 {7,D} {30,S} {31,S} +12 C u0 p0 c0 {6,D} {32,S} {33,S} +13 C u0 p0 c0 {8,D} {24,S} {25,S} +14 C u0 p0 c0 {9,D} {26,S} {27,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C15H21-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {11,D} {22,S} +7 C u0 p0 c0 {2,S} {12,D} {23,S} +8 C u0 p0 c0 {2,S} {13,D} {24,S} +9 C u0 p0 c0 {5,S} {14,D} {25,S} +10 C u0 p0 c0 {5,S} {15,D} {26,S} +11 C u0 p0 c0 {6,D} {31,S} {32,S} +12 C u0 p0 c0 {7,D} {33,S} {34,S} +13 C u0 p0 c0 {8,D} {35,S} {36,S} +14 C u0 p0 c0 {9,D} {27,S} {28,S} +15 C u0 p0 c0 {10,D} {29,S} {30,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {12,S} +35 H u0 p0 c0 {13,S} +36 H u0 p0 c0 {13,S} + +C16H19-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 C u0 p0 c0 {1,S} {14,D} {22,S} +7 C u0 p0 c0 {5,B} {12,B} {25,S} +8 C u0 p0 c0 {5,B} {13,B} {27,S} +9 C u0 p0 c0 {4,S} {15,D} {23,S} +10 C u0 p0 c0 {4,S} {16,D} {24,S} +11 C u0 p0 c0 {12,B} {13,B} {26,S} +12 C u0 p0 c0 {7,B} {11,B} {28,S} +13 C u0 p0 c0 {8,B} {11,B} {29,S} +14 C u0 p0 c0 {6,D} {30,S} {31,S} +15 C u0 p0 c0 {9,D} {32,S} {33,S} +16 C u0 p0 c0 {10,D} {34,S} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} + +C17H21-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {15,D} {25,S} +8 C u0 p0 c0 {6,B} {13,B} {29,S} +9 C u0 p0 c0 {6,B} {12,B} {31,S} +10 C u0 p0 c0 {5,S} {16,D} {26,S} +11 C u0 p0 c0 {5,S} {17,D} {27,S} +12 C u0 p0 c0 {9,B} {14,B} {28,S} +13 C u0 p0 c0 {8,B} {14,B} {30,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {7,D} {37,S} {38,S} +16 C u0 p0 c0 {10,D} {33,S} {34,S} +17 C u0 p0 c0 {11,D} {35,S} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {15,S} + +C18H23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {11,S} {12,S} +8 C u0 p0 c0 {2,S} {16,D} {28,S} +9 C u0 p0 c0 {6,B} {13,B} {32,S} +10 C u0 p0 c0 {6,B} {15,B} {33,S} +11 C u0 p0 c0 {7,S} {17,D} {29,S} +12 C u0 p0 c0 {7,S} {18,D} {30,S} +13 C u0 p0 c0 {9,B} {14,B} {31,S} +14 C u0 p0 c0 {13,B} {15,B} {34,S} +15 C u0 p0 c0 {10,B} {14,B} {35,S} +16 C u0 p0 c0 {8,D} {40,S} {41,S} +17 C u0 p0 c0 {11,D} {36,S} {37,S} +18 C u0 p0 c0 {12,D} {38,S} {39,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {16,S} +41 H u0 p0 c0 {16,S} + +C12H15-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 C u0 p0 c0 {4,S} {10,D} {19,S} +7 C u0 p0 c0 {4,S} {9,D} {20,S} +8 C u0 p0 c0 {5,D} {25,S} {26,S} +9 C u0 p0 c0 {7,D} {21,S} {22,S} +10 C u0 p0 c0 {6,D} {23,S} {24,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} + +C13H17-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {12,S} {14,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {5,S} {11,D} {22,S} +8 C u0 p0 c0 {5,S} {10,D} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 C u0 p0 c0 {7,D} {28,S} {29,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C14H19-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,D} {24,S} +8 C u0 p0 c0 {6,S} {12,D} {25,S} +9 C u0 p0 c0 {6,S} {11,D} {26,S} +10 C u0 p0 c0 {7,D} {29,S} {30,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 C u0 p0 c0 {8,D} {31,S} {32,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {33,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {14,S} + +C11H15-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {16,S} +6 C u0 p0 c0 {3,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {11,D} {18,S} +8 C u0 p0 c0 {4,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {23,S} {24,S} +10 C u0 p0 c0 {6,D} {21,S} {22,S} +11 C u0 p0 c0 {7,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C12H17-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {9,D} +5 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {10,D} {19,S} +7 C u0 p0 c0 {5,S} {11,D} {20,S} +8 C u0 p0 c0 {5,S} {12,D} {21,S} +9 C u0 p0 c0 {4,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {28,S} {29,S} +11 C u0 p0 c0 {7,D} {24,S} {25,S} +12 C u0 p0 c0 {8,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} + +C15H17-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +4 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +5 C u0 p0 c0 {1,S} {13,D} {19,S} +6 C u0 p0 c0 {4,B} {11,B} {25,S} +7 C u0 p0 c0 {4,B} {12,B} {26,S} +8 C u0 p0 c0 {3,S} {14,D} {20,S} +9 C u0 p0 c0 {3,S} {15,D} {21,S} +10 C u0 p0 c0 {11,B} {12,B} {23,S} +11 C u0 p0 c0 {6,B} {10,B} {22,S} +12 C u0 p0 c0 {7,B} {10,B} {24,S} +13 C u0 p0 c0 {5,D} {31,S} {32,S} +14 C u0 p0 c0 {8,D} {27,S} {28,S} +15 C u0 p0 c0 {9,D} {29,S} {30,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C11H12-2 +1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *2 C u0 p0 c0 {2,D} {3,S} {15,S} +5 C u0 p0 c0 {3,B} {8,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {21,S} +7 C u0 p0 c0 {2,S} {11,D} {19,S} +8 C u0 p0 c0 {5,B} {10,B} {17,S} +9 C u0 p0 c0 {6,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {20,S} +11 C u0 p0 c0 {7,D} {22,S} {23,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} + +C12H15-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +6 C u0 p0 c0 {1,S} {12,D} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {4,B} {10,B} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {24,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {23,S} +7 C u0 p0 c0 {1,S} {13,D} {22,S} +8 C u0 p0 c0 {5,B} {10,B} {24,S} +9 C u0 p0 c0 {5,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {26,S} +8 C u0 p0 c0 {1,S} {14,D} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {6,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +6 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {10,B} {11,B} +8 *2 C u1 p0 c0 {2,S} {7,S} {29,S} +9 C u0 p0 c0 {2,S} {15,D} {28,S} +10 C u0 p0 c0 {7,B} {12,B} {30,S} +11 C u0 p0 c0 {7,B} {13,B} {31,S} +12 C u0 p0 c0 {10,B} {14,B} {32,S} +13 C u0 p0 c0 {11,B} {14,B} {33,S} +14 C u0 p0 c0 {12,B} {13,B} {34,S} +15 C u0 p0 c0 {9,D} {35,S} {36,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C14H17-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +6 C u0 p0 c0 {1,S} {13,D} {20,S} +7 C u0 p0 c0 {2,S} {14,D} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {4,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {7,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {24,S} +7 C u0 p0 c0 {1,S} {14,D} {23,S} +8 C u0 p0 c0 {2,S} {15,D} {25,S} +9 C u0 p0 c0 {5,B} {11,B} {26,S} +10 C u0 p0 c0 {5,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {13,B} {28,S} +12 C u0 p0 c0 {10,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {27,S} +8 C u0 p0 c0 {1,S} {16,D} {28,S} +9 C u0 p0 c0 {2,S} {15,D} {26,S} +10 C u0 p0 c0 {6,B} {12,B} {29,S} +11 C u0 p0 c0 {6,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {14,B} {31,S} +13 C u0 p0 c0 {11,B} {14,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {33,S} +15 C u0 p0 c0 {9,D} {34,S} {35,S} +16 C u0 p0 c0 {8,D} {36,S} {37,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C16H19-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {9,B} {10,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {23,S} +6 C u0 p0 c0 {1,S} {16,D} {24,S} +7 C u0 p0 c0 {2,S} {14,D} {21,S} +8 C u0 p0 c0 {2,S} {15,D} {22,S} +9 C u0 p0 c0 {4,B} {12,B} {26,S} +10 C u0 p0 c0 {4,B} {11,B} {28,S} +11 C u0 p0 c0 {10,B} {13,B} {25,S} +12 C u0 p0 c0 {9,B} {13,B} {27,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {7,D} {30,S} {31,S} +15 C u0 p0 c0 {8,D} {32,S} {33,S} +16 C u0 p0 c0 {6,D} {34,S} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} + +C17H21-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {10,B} {11,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {26,S} +7 C u0 p0 c0 {1,S} {15,D} {24,S} +8 C u0 p0 c0 {1,S} {16,D} {25,S} +9 C u0 p0 c0 {2,S} {17,D} {27,S} +10 C u0 p0 c0 {5,B} {12,B} {30,S} +11 C u0 p0 c0 {5,B} {14,B} {32,S} +12 C u0 p0 c0 {10,B} {13,B} {28,S} +13 C u0 p0 c0 {12,B} {14,B} {29,S} +14 C u0 p0 c0 {11,B} {13,B} {31,S} +15 C u0 p0 c0 {7,D} {33,S} {34,S} +16 C u0 p0 c0 {8,D} {35,S} {36,S} +17 C u0 p0 c0 {9,D} {37,S} {38,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {17,S} + +C18H19-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {8,B} {9,B} +5 C u0 p0 c0 {6,S} {10,B} {11,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {25,S} +7 C u0 p0 c0 {1,S} {18,D} {24,S} +8 C u0 p0 c0 {4,B} {15,B} {31,S} +9 C u0 p0 c0 {4,B} {17,B} {33,S} +10 C u0 p0 c0 {5,B} {12,B} {26,S} +11 C u0 p0 c0 {5,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {14,B} {28,S} +13 C u0 p0 c0 {11,B} {14,B} {29,S} +14 C u0 p0 c0 {12,B} {13,B} {30,S} +15 C u0 p0 c0 {8,B} {16,B} {32,S} +16 C u0 p0 c0 {15,B} {17,B} {34,S} +17 C u0 p0 c0 {9,B} {16,B} {35,S} +18 C u0 p0 c0 {7,D} {36,S} {37,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {18,S} + +C19H21-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {9,B} {10,B} +6 C u0 p0 c0 {7,S} {11,B} {12,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {28,S} +8 C u0 p0 c0 {1,S} {19,D} {27,S} +9 C u0 p0 c0 {5,B} {18,B} {34,S} +10 C u0 p0 c0 {5,B} {17,B} {38,S} +11 C u0 p0 c0 {6,B} {13,B} {29,S} +12 C u0 p0 c0 {6,B} {14,B} {30,S} +13 C u0 p0 c0 {11,B} {15,B} {31,S} +14 C u0 p0 c0 {12,B} {15,B} {32,S} +15 C u0 p0 c0 {13,B} {14,B} {33,S} +16 C u0 p0 c0 {17,B} {18,B} {35,S} +17 C u0 p0 c0 {10,B} {16,B} {36,S} +18 C u0 p0 c0 {9,B} {16,B} {37,S} +19 C u0 p0 c0 {8,D} {39,S} {40,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {10,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {19,S} + +C20H23-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +4 C u0 p0 c0 {1,S} {27,S} {28,S} {29,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {10,B} {11,B} +7 C u0 p0 c0 {8,S} {12,B} {13,B} +8 *2 C u1 p0 c0 {2,S} {7,S} {31,S} +9 C u0 p0 c0 {2,S} {20,D} {30,S} +10 C u0 p0 c0 {6,B} {18,B} {37,S} +11 C u0 p0 c0 {6,B} {17,B} {39,S} +12 C u0 p0 c0 {7,B} {14,B} {32,S} +13 C u0 p0 c0 {7,B} {15,B} {33,S} +14 C u0 p0 c0 {12,B} {16,B} {34,S} +15 C u0 p0 c0 {13,B} {16,B} {35,S} +16 C u0 p0 c0 {14,B} {15,B} {36,S} +17 C u0 p0 c0 {11,B} {19,B} {38,S} +18 C u0 p0 c0 {10,B} {19,B} {40,S} +19 C u0 p0 c0 {17,B} {18,B} {41,S} +20 C u0 p0 c0 {9,D} {42,S} {43,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {10,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {19,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {20,S} + +C14H15-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {20,S} +6 C u0 p0 c0 {1,S} {12,D} {21,S} +7 C u0 p0 c0 {4,B} {11,B} {23,S} +8 C u0 p0 c0 {4,B} {10,B} {26,S} +9 C u0 p0 c0 {10,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {7,B} {9,B} {25,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {16,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {23,S} +7 C u0 p0 c0 {1,S} {13,D} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {25,S} +9 C u0 p0 c0 {5,B} {12,B} {26,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {9,B} {11,B} {29,S} +13 C u0 p0 c0 {7,D} {30,S} {31,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {15,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {26,S} +8 C u0 p0 c0 {1,S} {14,D} {27,S} +9 C u0 p0 c0 {6,B} {12,B} {28,S} +10 C u0 p0 c0 {6,B} {11,B} {31,S} +11 C u0 p0 c0 {10,B} {13,B} {29,S} +12 C u0 p0 c0 {9,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {32,S} +14 C u0 p0 c0 {8,D} {33,S} {34,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C13H15-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {7,B} {8,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +5 *3 C u0 p0 c0 {1,S} {12,D} {17,S} +6 C u0 p0 c0 {1,S} {13,D} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {22,S} +8 C u0 p0 c0 {3,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {20,S} +10 C u0 p0 c0 {8,B} {11,B} {21,S} +11 C u0 p0 c0 {9,B} {10,B} {23,S} +12 C u0 p0 c0 {5,D} {25,S} {26,S} +13 C u0 p0 c0 {6,D} {27,S} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C14H17-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {13,D} +5 C u0 p0 c0 {6,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +7 C u0 p0 c0 {1,S} {14,D} {22,S} +8 C u0 p0 c0 {5,B} {11,B} {24,S} +9 C u0 p0 c0 {5,B} {10,B} {25,S} +10 C u0 p0 c0 {9,B} {12,B} {23,S} +11 C u0 p0 c0 {8,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {4,D} {28,S} {29,S} +14 C u0 p0 c0 {7,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C17H17-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +3 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +4 C u0 p0 c0 {5,S} {9,B} {10,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {22,S} +6 C u0 p0 c0 {1,S} {17,D} {21,S} +7 C u0 p0 c0 {3,B} {16,B} {31,S} +8 C u0 p0 c0 {3,B} {15,B} {32,S} +9 C u0 p0 c0 {4,B} {11,B} {23,S} +10 C u0 p0 c0 {4,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {13,B} {25,S} +12 C u0 p0 c0 {10,B} {13,B} {26,S} +13 C u0 p0 c0 {11,B} {12,B} {27,S} +14 C u0 p0 c0 {15,B} {16,B} {29,S} +15 C u0 p0 c0 {8,B} {14,B} {28,S} +16 C u0 p0 c0 {7,B} {14,B} {30,S} +17 C u0 p0 c0 {6,D} {33,S} {34,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {15,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {16,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {8,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {17,S} + +C12H14 +1 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {8,S} +5 C u0 p0 c0 {3,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {19,S} +7 C u0 p0 c0 {5,B} {10,B} {24,S} +8 C u0 p0 c0 {4,S} {12,D} {22,S} +9 C u0 p0 c0 {6,B} {11,B} {20,S} +10 C u0 p0 c0 {7,B} {11,B} {21,S} +11 C u0 p0 c0 {9,B} {10,B} {23,S} +12 C u0 p0 c0 {8,D} {25,S} {26,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} + +C13H17-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {13,D} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {24,S} +9 C u0 p0 c0 {6,B} {11,B} {28,S} +10 C u0 p0 c0 {8,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {9,B} {10,B} +8 C u0 p0 c0 {1,S} {14,D} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {27,S} +10 C u0 p0 c0 {7,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {10,B} {11,B} +9 C u0 p0 c0 {1,S} {15,D} {29,S} +10 C u0 p0 c0 {8,B} {12,B} {30,S} +11 C u0 p0 c0 {8,B} {13,B} {31,S} +12 C u0 p0 c0 {10,B} {14,B} {32,S} +13 C u0 p0 c0 {11,B} {14,B} {33,S} +14 C u0 p0 c0 {12,B} {13,B} {34,S} +15 C u0 p0 c0 {9,D} {35,S} {36,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C16H23-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {29,S} {30,S} {31,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {11,B} {12,B} +10 C u0 p0 c0 {2,S} {16,D} {32,S} +11 C u0 p0 c0 {9,B} {13,B} {33,S} +12 C u0 p0 c0 {9,B} {14,B} {34,S} +13 C u0 p0 c0 {11,B} {15,B} {35,S} +14 C u0 p0 c0 {12,B} {15,B} {36,S} +15 C u0 p0 c0 {13,B} {14,B} {37,S} +16 C u0 p0 c0 {10,D} {38,S} {39,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {12,S} +35 H u0 p0 c0 {13,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {16,S} + +C15H19-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {9,B} {10,B} +7 C u0 p0 c0 {1,S} {14,D} {24,S} +8 C u0 p0 c0 {2,S} {15,D} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {26,S} +10 C u0 p0 c0 {6,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {13,B} {28,S} +12 C u0 p0 c0 {10,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {10,B} {11,B} +8 C u0 p0 c0 {1,S} {15,D} {27,S} +9 C u0 p0 c0 {2,S} {16,D} {28,S} +10 C u0 p0 c0 {7,B} {12,B} {29,S} +11 C u0 p0 c0 {7,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {14,B} {31,S} +13 C u0 p0 c0 {11,B} {14,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {9,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C17H23-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {11,B} {12,B} +9 C u0 p0 c0 {1,S} {17,D} {31,S} +10 C u0 p0 c0 {2,S} {16,D} {30,S} +11 C u0 p0 c0 {8,B} {13,B} {32,S} +12 C u0 p0 c0 {8,B} {14,B} {33,S} +13 C u0 p0 c0 {11,B} {15,B} {34,S} +14 C u0 p0 c0 {12,B} {15,B} {35,S} +15 C u0 p0 c0 {13,B} {14,B} {36,S} +16 C u0 p0 c0 {10,D} {37,S} {38,S} +17 C u0 p0 c0 {9,D} {39,S} {40,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {17,S} + +C17H21-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {10,B} {11,B} +7 C u0 p0 c0 {1,S} {15,D} {25,S} +8 C u0 p0 c0 {2,S} {17,D} {26,S} +9 C u0 p0 c0 {2,S} {16,D} {27,S} +10 C u0 p0 c0 {6,B} {12,B} {28,S} +11 C u0 p0 c0 {6,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {14,B} {30,S} +13 C u0 p0 c0 {11,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {7,D} {33,S} {34,S} +16 C u0 p0 c0 {9,D} {35,S} {36,S} +17 C u0 p0 c0 {8,D} {37,S} {38,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {17,S} + +C18H23-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {6,S} {25,S} {26,S} {27,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {11,B} {12,B} +8 C u0 p0 c0 {2,S} {16,D} {28,S} +9 C u0 p0 c0 {2,S} {17,D} {29,S} +10 C u0 p0 c0 {1,S} {18,D} {30,S} +11 C u0 p0 c0 {7,B} {14,B} {32,S} +12 C u0 p0 c0 {7,B} {15,B} {33,S} +13 C u0 p0 c0 {14,B} {15,B} {31,S} +14 C u0 p0 c0 {11,B} {13,B} {34,S} +15 C u0 p0 c0 {12,B} {13,B} {35,S} +16 C u0 p0 c0 {8,D} {36,S} {37,S} +17 C u0 p0 c0 {9,D} {38,S} {39,S} +18 C u0 p0 c0 {10,D} {40,S} {41,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {18,S} + +C19H21-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {5,S} {25,S} {26,S} {27,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 C u0 p0 c0 {5,S} {11,B} {12,B} +8 C u0 p0 c0 {1,S} {19,D} {28,S} +9 C u0 p0 c0 {6,B} {18,B} {35,S} +10 C u0 p0 c0 {6,B} {16,B} {36,S} +11 C u0 p0 c0 {7,B} {13,B} {29,S} +12 C u0 p0 c0 {7,B} {14,B} {30,S} +13 C u0 p0 c0 {11,B} {15,B} {31,S} +14 C u0 p0 c0 {12,B} {15,B} {32,S} +15 C u0 p0 c0 {13,B} {14,B} {33,S} +16 C u0 p0 c0 {10,B} {17,B} {34,S} +17 C u0 p0 c0 {16,B} {18,B} {37,S} +18 C u0 p0 c0 {9,B} {17,B} {38,S} +19 C u0 p0 c0 {8,D} {39,S} {40,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {9,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {19,S} + +C20H23-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {2,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {6,S} {28,S} {29,S} {30,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {10,B} {11,B} +8 C u0 p0 c0 {6,S} {12,B} {13,B} +9 C u0 p0 c0 {1,S} {20,D} {31,S} +10 C u0 p0 c0 {7,B} {17,B} {37,S} +11 C u0 p0 c0 {7,B} {18,B} {40,S} +12 C u0 p0 c0 {8,B} {14,B} {32,S} +13 C u0 p0 c0 {8,B} {15,B} {33,S} +14 C u0 p0 c0 {12,B} {16,B} {34,S} +15 C u0 p0 c0 {13,B} {16,B} {35,S} +16 C u0 p0 c0 {14,B} {15,B} {36,S} +17 C u0 p0 c0 {10,B} {19,B} {38,S} +18 C u0 p0 c0 {11,B} {19,B} {39,S} +19 C u0 p0 c0 {17,B} {18,B} {41,S} +20 C u0 p0 c0 {9,D} {42,S} {43,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {10,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {19,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {20,S} + +C21H25 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +4 C u0 p0 c0 {1,S} {28,S} {29,S} {30,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {31,S} {32,S} {33,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {9,S} +8 C u0 p0 c0 {1,S} {11,B} {12,B} +9 C u0 p0 c0 {7,S} {13,B} {14,B} +10 C u0 p0 c0 {2,S} {21,D} {34,S} +11 C u0 p0 c0 {8,B} {20,B} {40,S} +12 C u0 p0 c0 {8,B} {18,B} {44,S} +13 C u0 p0 c0 {9,B} {15,B} {35,S} +14 C u0 p0 c0 {9,B} {16,B} {36,S} +15 C u0 p0 c0 {13,B} {17,B} {37,S} +16 C u0 p0 c0 {14,B} {17,B} {38,S} +17 C u0 p0 c0 {15,B} {16,B} {39,S} +18 C u0 p0 c0 {12,B} {19,B} {41,S} +19 C u0 p0 c0 {18,B} {20,B} {42,S} +20 C u0 p0 c0 {11,B} {19,B} {43,S} +21 C u0 p0 c0 {10,D} {45,S} {46,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {4,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {6,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {13,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {18,S} +42 H u0 p0 c0 {19,S} +43 H u0 p0 c0 {20,S} +44 H u0 p0 c0 {12,S} +45 H u0 p0 c0 {21,S} +46 H u0 p0 c0 {21,S} + +C15H17-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {14,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {13,D} {24,S} +8 C u0 p0 c0 {6,B} {12,B} {26,S} +9 C u0 p0 c0 {6,B} {10,B} {28,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {8,B} {11,B} {29,S} +13 C u0 p0 c0 {7,D} {30,S} {31,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {17,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {9,B} {10,B} +8 C u0 p0 c0 {1,S} {14,D} {27,S} +9 C u0 p0 c0 {7,B} {13,B} {28,S} +10 C u0 p0 c0 {7,B} {11,B} {32,S} +11 C u0 p0 c0 {10,B} {12,B} {29,S} +12 C u0 p0 c0 {11,B} {13,B} {30,S} +13 C u0 p0 c0 {9,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {33,S} {34,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C17H21-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {16,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {10,B} {11,B} +9 C u0 p0 c0 {1,S} {15,D} {30,S} +10 C u0 p0 c0 {8,B} {13,B} {33,S} +11 C u0 p0 c0 {8,B} {14,B} {35,S} +12 C u0 p0 c0 {13,B} {14,B} {31,S} +13 C u0 p0 c0 {10,B} {12,B} {32,S} +14 C u0 p0 c0 {11,B} {12,B} {34,S} +15 C u0 p0 c0 {9,D} {36,S} {37,S} +16 C u0 p0 c0 {2,S} {17,T} +17 C u0 p0 c0 {16,T} {38,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {17,S} + +C14H17-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {8,B} {9,B} +6 *3 C u0 p0 c0 {1,S} {13,D} {21,S} +7 C u0 p0 c0 {1,S} {14,D} {22,S} +8 C u0 p0 c0 {5,B} {12,B} {24,S} +9 C u0 p0 c0 {5,B} {10,B} {25,S} +10 C u0 p0 c0 {9,B} {11,B} {23,S} +11 C u0 p0 c0 {10,B} {12,B} {26,S} +12 C u0 p0 c0 {8,B} {11,B} {27,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {7,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 *3 C u0 p0 c0 {1,S} {3,S} {14,D} +7 C u0 p0 c0 {5,S} {9,B} {10,B} +8 C u0 p0 c0 {1,S} {15,D} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {28,S} +10 C u0 p0 c0 {7,B} {13,B} {29,S} +11 C u0 p0 c0 {9,B} {12,B} {26,S} +12 C u0 p0 c0 {11,B} {13,B} {27,S} +13 C u0 p0 c0 {10,B} {12,B} {30,S} +14 C u0 p0 c0 {6,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C18H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +3 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *3 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {4,S} {10,B} {11,B} +7 C u0 p0 c0 {1,S} {18,D} {25,S} +8 C u0 p0 c0 {5,B} {16,B} {34,S} +9 C u0 p0 c0 {5,B} {17,B} {35,S} +10 C u0 p0 c0 {6,B} {12,B} {26,S} +11 C u0 p0 c0 {6,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {14,B} {28,S} +13 C u0 p0 c0 {11,B} {14,B} {29,S} +14 C u0 p0 c0 {12,B} {13,B} {30,S} +15 C u0 p0 c0 {16,B} {17,B} {31,S} +16 C u0 p0 c0 {8,B} {15,B} {32,S} +17 C u0 p0 c0 {9,B} {15,B} {33,S} +18 C u0 p0 c0 {7,D} {36,S} {37,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {8,S} +35 H u0 p0 c0 {9,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {18,S} + +C7H8-17 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +C8H11-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {7,D} {18,S} +6 *2 C u1 p0 c0 {1,S} {8,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-41 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *2 C u1 p0 c0 {1,S} {9,S} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-31 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {2,S} {9,D} {24,S} +8 *2 C u1 p0 c0 {2,S} {10,S} {25,S} +9 C u0 p0 c0 {7,D} {26,S} {27,S} +10 C u0 p0 c0 {8,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C10H13-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,D} {16,S} +5 C u0 p0 c0 {2,S} {8,D} {17,S} +6 *2 C u1 p0 c0 {1,S} {9,S} {18,S} +7 C u0 p0 c0 {4,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {8,D} {19,S} +6 C u0 p0 c0 {2,S} {9,D} {20,S} +7 *2 C u1 p0 c0 {1,S} {10,S} {21,S} +8 C u0 p0 c0 {5,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-33 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {10,D} {23,S} +7 C u0 p0 c0 {2,S} {9,D} {22,S} +8 *2 C u1 p0 c0 {2,S} {11,S} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {6,D} {27,S} {28,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C12H15-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {8,D} {17,S} +5 C u0 p0 c0 {2,S} {10,D} {18,S} +6 C u0 p0 c0 {2,S} {9,D} {19,S} +7 *2 C u1 p0 c0 {1,S} {11,S} {20,S} +8 C u0 p0 c0 {4,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {5,D} {25,S} {26,S} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C13H17-31 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {9,D} {20,S} +6 C u0 p0 c0 {1,S} {11,D} {21,S} +7 C u0 p0 c0 {1,S} {10,D} {22,S} +8 *2 C u1 p0 c0 {2,S} {12,S} {23,S} +9 C u0 p0 c0 {5,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {6,D} {28,S} {29,S} +12 C u0 p0 c0 {8,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C14H15-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 C u0 p0 c0 {1,S} {12,D} {20,S} +6 *2 C u1 p0 c0 {1,S} {13,S} {21,S} +7 C u0 p0 c0 {4,B} {11,B} {22,S} +8 C u0 p0 c0 {4,B} {9,B} {24,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {7,B} {10,B} {26,S} +12 C u0 p0 c0 {5,D} {27,S} {28,S} +13 C u0 p0 c0 {6,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {13,D} {23,S} +7 *2 C u1 p0 c0 {1,S} {14,S} {24,S} +8 C u0 p0 c0 {5,B} {11,B} {25,S} +9 C u0 p0 c0 {5,B} {10,B} {28,S} +10 C u0 p0 c0 {9,B} {12,B} {26,S} +11 C u0 p0 c0 {8,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {6,D} {30,S} {31,S} +14 C u0 p0 c0 {7,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 C u0 p0 c0 {2,S} {14,D} {26,S} +8 *2 C u1 p0 c0 {2,S} {15,S} {27,S} +9 C u0 p0 c0 {6,B} {12,B} {28,S} +10 C u0 p0 c0 {6,B} {13,B} {31,S} +11 C u0 p0 c0 {12,B} {13,B} {29,S} +12 C u0 p0 c0 {9,B} {11,B} {30,S} +13 C u0 p0 c0 {10,B} {11,B} {32,S} +14 C u0 p0 c0 {7,D} {33,S} {34,S} +15 C u0 p0 c0 {8,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C10H11-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {6,D} {16,S} +5 *2 C u1 p0 c0 {1,S} {8,S} {17,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {7,D} {19,S} +6 *2 C u1 p0 c0 {1,S} {9,S} {20,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {6,S} {11,T} +10 C u0 p0 c0 {8,T} {24,S} +11 C u0 p0 c0 {9,T} {23,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} + +C12H15-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {1,S} {8,D} {22,S} +7 *2 C u1 p0 c0 {1,S} {10,S} {23,S} +8 C u0 p0 c0 {6,D} {24,S} {25,S} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {7,S} {12,T} +11 C u0 p0 c0 {9,T} {26,S} +12 C u0 p0 c0 {10,T} {27,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C9H11-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *3 C u0 p0 c0 {1,S} {7,D} {14,S} +5 *2 C u1 p0 c0 {1,S} {8,S} {15,S} +6 C u0 p0 c0 {3,D} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {7,D} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 *2 C u1 p0 c0 {1,S} {9,S} {18,S} +7 C u0 p0 c0 {4,D} {21,S} {22,S} +8 C u0 p0 c0 {5,D} {19,S} {20,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C13H13-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 C u0 p0 c0 {1,S} {11,D} {17,S} +5 *2 C u1 p0 c0 {1,S} {12,S} {18,S} +6 C u0 p0 c0 {3,B} {10,B} {22,S} +7 C u0 p0 c0 {3,B} {9,B} {23,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {8,B} {19,S} +10 C u0 p0 c0 {6,B} {8,B} {21,S} +11 C u0 p0 c0 {4,D} {24,S} {25,S} +12 C u0 p0 c0 {5,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C8H10-2 +1 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *2 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {3,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} + +C9H13-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +7 C u0 p0 c0 {1,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {10,S} +8 C u0 p0 c0 {1,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C12H19-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {11,S} +9 C u0 p0 c0 {2,S} {10,D} {28,S} +10 C u0 p0 c0 {9,D} {29,S} {30,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {31,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} + +C11H15-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {10,S} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 C u0 p0 c0 {2,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {5,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {11,S} +7 C u0 p0 c0 {1,S} {9,D} {23,S} +8 C u0 p0 c0 {2,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {6,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H19-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {12,S} +8 C u0 p0 c0 {1,S} {11,D} {27,S} +9 C u0 p0 c0 {2,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 C u0 p0 c0 {8,D} {30,S} {31,S} +12 C u0 p0 c0 {7,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C13H17-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {12,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {2,S} {10,D} {22,S} +8 C u0 p0 c0 {2,S} {11,D} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {5,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C14H19-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +7 C u0 p0 c0 {1,S} {10,D} {24,S} +8 C u0 p0 c0 {2,S} {11,D} {25,S} +9 C u0 p0 c0 {2,S} {12,D} {26,S} +10 C u0 p0 c0 {7,D} {27,S} {28,S} +11 C u0 p0 c0 {8,D} {29,S} {30,S} +12 C u0 p0 c0 {9,D} {31,S} {32,S} +13 C u0 p0 c0 {6,S} {14,T} +14 C u0 p0 c0 {13,T} {33,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {14,S} + +C15H17-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {14,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {13,D} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 C u0 p0 c0 {7,D} {30,S} {31,S} +14 C u0 p0 c0 {5,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {1,S} {5,S} {15,S} +8 C u0 p0 c0 {1,S} {14,D} {27,S} +9 C u0 p0 c0 {6,B} {13,B} {28,S} +10 C u0 p0 c0 {6,B} {12,B} {29,S} +11 C u0 p0 c0 {12,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {11,B} {31,S} +13 C u0 p0 c0 {9,B} {11,B} {32,S} +14 C u0 p0 c0 {8,D} {33,S} {34,S} +15 C u0 p0 c0 {7,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C17H21-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {8,S} {27,S} {28,S} {29,S} +7 C u0 p0 c0 {1,S} {10,B} {11,B} +8 *2 C u1 p0 c0 {2,S} {6,S} {16,S} +9 C u0 p0 c0 {2,S} {15,D} {30,S} +10 C u0 p0 c0 {7,B} {12,B} {31,S} +11 C u0 p0 c0 {7,B} {14,B} {32,S} +12 C u0 p0 c0 {10,B} {13,B} {33,S} +13 C u0 p0 c0 {12,B} {14,B} {34,S} +14 C u0 p0 c0 {11,B} {13,B} {35,S} +15 C u0 p0 c0 {9,D} {36,S} {37,S} +16 C u0 p0 c0 {8,S} {17,T} +17 C u0 p0 c0 {16,T} {38,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {17,S} + +C11H13-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {5,S} {11,T} +10 C u0 p0 c0 {8,T} {24,S} +11 C u0 p0 c0 {9,T} {23,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} + +C12H15-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +7 C u0 p0 c0 {1,S} {8,D} {23,S} +8 C u0 p0 c0 {7,D} {24,S} {25,S} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {6,S} {12,T} +11 C u0 p0 c0 {9,T} {27,S} +12 C u0 p0 c0 {10,T} {26,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {11,S} + +C13H17-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {11,S} +8 C u0 p0 c0 {1,S} {9,D} {26,S} +9 C u0 p0 c0 {8,D} {27,S} {28,S} +10 C u0 p0 c0 {2,S} {12,T} +11 C u0 p0 c0 {7,S} {13,T} +12 C u0 p0 c0 {10,T} {29,S} +13 C u0 p0 c0 {11,T} {30,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} + +C10H13-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 *3 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {4,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *3 C u0 p0 c0 {1,S} {3,S} {8,D} +6 *2 C u1 p0 c0 {1,S} {4,S} {10,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {5,D} {24,S} {25,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C14H15-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +6 C u0 p0 c0 {1,S} {12,D} {21,S} +7 C u0 p0 c0 {4,B} {11,B} {25,S} +8 C u0 p0 c0 {4,B} {10,B} {26,S} +9 C u0 p0 c0 {10,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {22,S} +11 C u0 p0 c0 {7,B} {9,B} {23,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C6H8-10 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 C u0 p0 c0 {6,D} {13,S} {14,S} +6 *2 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C7H11-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {7,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C8H13-41 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {8,D} {20,S} {21,S} +8 *2 C u1 p0 c0 {1,S} {7,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C9H15-43 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 C u0 p0 c0 {9,D} {23,S} {24,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} + +C10H17-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {8,D} {23,S} +8 C u0 p0 c0 {7,D} {24,S} {25,S} +9 C u0 p0 c0 {10,D} {26,S} {27,S} +10 *2 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} + +C9H13-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {9,D} {21,S} {22,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H15-43 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {7,D} {18,S} +6 C u0 p0 c0 {2,S} {8,D} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {10,D} {24,S} {25,S} +10 *2 C u1 p0 c0 {1,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C11H17-33 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {9,D} {22,S} +7 C u0 p0 c0 {2,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {6,D} {25,S} {26,S} +10 C u0 p0 c0 {11,D} {27,S} {28,S} +11 *2 C u1 p0 c0 {2,S} {10,D} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C11H15-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,D} {16,S} +5 C u0 p0 c0 {2,S} {8,D} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {4,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {11,D} {25,S} {26,S} +11 *2 C u1 p0 c0 {1,S} {10,D} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C12H17-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {10,D} {20,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {2,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {5,D} {26,S} {27,S} +11 C u0 p0 c0 {12,D} {28,S} {29,S} +12 *2 C u1 p0 c0 {2,S} {11,D} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} + +C13H15-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 C u0 p0 c0 {1,S} {11,D} {19,S} +6 C u0 p0 c0 {4,B} {9,B} {23,S} +7 C u0 p0 c0 {4,B} {10,B} {24,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {8,B} {21,S} +10 C u0 p0 c0 {7,B} {8,B} {22,S} +11 C u0 p0 c0 {5,D} {25,S} {26,S} +12 C u0 p0 c0 {13,D} {27,S} {28,S} +13 *2 C u1 p0 c0 {1,S} {12,D} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} + +C14H17-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 C u0 p0 c0 {1,S} {12,D} {22,S} +7 C u0 p0 c0 {5,B} {10,B} {23,S} +8 C u0 p0 c0 {5,B} {9,B} {25,S} +9 C u0 p0 c0 {8,B} {11,B} {24,S} +10 C u0 p0 c0 {7,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {6,D} {28,S} {29,S} +13 C u0 p0 c0 {14,D} {30,S} {31,S} +14 *2 C u1 p0 c0 {1,S} {13,D} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} + +C15H19-23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {2,S} {13,D} {25,S} +8 C u0 p0 c0 {6,B} {12,B} {26,S} +9 C u0 p0 c0 {6,B} {11,B} {29,S} +10 C u0 p0 c0 {11,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {8,B} {10,B} {30,S} +13 C u0 p0 c0 {7,D} {31,S} {32,S} +14 C u0 p0 c0 {15,D} {33,S} {34,S} +15 *2 C u1 p0 c0 {2,S} {14,D} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} + +C9H11-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {5,D} {15,S} +5 C u0 p0 c0 {4,D} {16,S} {17,S} +6 C u0 p0 c0 {7,D} {18,S} {19,S} +7 *2 C u1 p0 c0 {1,S} {6,D} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {18,S} +6 C u0 p0 c0 {5,D} {19,S} {20,S} +7 C u0 p0 c0 {8,D} {21,S} {22,S} +8 *2 C u1 p0 c0 {1,S} {7,D} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-40 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {7,D} {21,S} +7 C u0 p0 c0 {6,D} {22,S} {23,S} +8 C u0 p0 c0 {9,D} {24,S} {25,S} +9 *2 C u1 p0 c0 {2,S} {8,D} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C8H11-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {8,D} {18,S} {19,S} +8 *2 C u1 p0 c0 {1,S} {7,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C9H13-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {19,S} {20,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 C u0 p0 c0 {9,D} {21,S} {22,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C12H13-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {10,D} {16,S} +5 C u0 p0 c0 {3,B} {9,B} {20,S} +6 C u0 p0 c0 {3,B} {8,B} {21,S} +7 C u0 p0 c0 {8,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {7,B} {17,S} +9 C u0 p0 c0 {5,B} {7,B} {18,S} +10 C u0 p0 c0 {4,D} {22,S} {23,S} +11 C u0 p0 c0 {12,D} {24,S} {25,S} +12 *2 C u1 p0 c0 {1,S} {11,D} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} + +C6H8-11 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *2 C u0 p0 c0 {1,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {2,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C7H11-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *2 C u1 p0 c0 {1,S} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {3,D} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {15,S} +6 *2 C u1 p0 c0 {1,S} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 *2 C u1 p0 c0 {1,S} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-33 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {9,D} {20,S} +7 C u0 p0 c0 {2,S} {10,D} {21,S} +8 *2 C u1 p0 c0 {2,S} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C9H13-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {9,D} {14,S} +6 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +7 C u0 p0 c0 {3,D} {17,S} {18,S} +8 C u0 p0 c0 {4,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 *2 C u1 p0 c0 {1,S} {18,S} {19,S} +8 C u0 p0 c0 {4,D} {20,S} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {11,D} {20,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 *2 C u1 p0 c0 {2,S} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {5,D} {27,S} {28,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C11H15-41 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {8,D} {13,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {10,D} {15,S} +6 C u0 p0 c0 {2,S} {11,D} {16,S} +7 *2 C u1 p0 c0 {1,S} {17,S} {18,S} +8 C u0 p0 c0 {3,D} {19,S} {20,S} +9 C u0 p0 c0 {4,D} {21,S} {22,S} +10 C u0 p0 c0 {5,D} {23,S} {24,S} +11 C u0 p0 c0 {6,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C12H17-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {11,D} {18,S} +5 C u0 p0 c0 {1,S} {12,D} {19,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {2,S} {10,D} {17,S} +8 *2 C u1 p0 c0 {2,S} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 C u0 p0 c0 {4,D} {26,S} {27,S} +12 C u0 p0 c0 {5,D} {28,S} {29,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C13H15-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {6,B} {7,B} +4 C u0 p0 c0 {1,S} {12,D} {16,S} +5 C u0 p0 c0 {1,S} {13,D} {17,S} +6 C u0 p0 c0 {3,B} {9,B} {19,S} +7 C u0 p0 c0 {3,B} {10,B} {22,S} +8 C u0 p0 c0 {9,B} {10,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 C u0 p0 c0 {7,B} {8,B} {21,S} +11 *2 C u1 p0 c0 {1,S} {23,S} {24,S} +12 C u0 p0 c0 {4,D} {25,S} {26,S} +13 C u0 p0 c0 {5,D} {27,S} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C14H17-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {15,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 C u0 p0 c0 {1,S} {13,D} {19,S} +6 C u0 p0 c0 {1,S} {14,D} {20,S} +7 C u0 p0 c0 {4,B} {10,B} {21,S} +8 C u0 p0 c0 {4,B} {9,B} {23,S} +9 C u0 p0 c0 {8,B} {11,B} {22,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 *2 C u1 p0 c0 {1,S} {26,S} {27,S} +13 C u0 p0 c0 {5,D} {28,S} {29,S} +14 C u0 p0 c0 {6,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {2,S} {14,D} {22,S} +7 C u0 p0 c0 {2,S} {15,D} {23,S} +8 C u0 p0 c0 {5,B} {10,B} {24,S} +9 C u0 p0 c0 {5,B} {12,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 *2 C u1 p0 c0 {2,S} {29,S} {30,S} +14 C u0 p0 c0 {6,D} {31,S} {32,S} +15 C u0 p0 c0 {7,D} {33,S} {34,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C9H11-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {1,S} {7,D} {13,S} +5 *2 C u1 p0 c0 {1,S} {14,S} {15,S} +6 C u0 p0 c0 {3,D} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {16,S} +6 *2 C u1 p0 c0 {1,S} {17,S} {18,S} +7 C u0 p0 c0 {4,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {8,D} {19,S} +7 *2 C u1 p0 c0 {2,S} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {5,D} {24,S} {25,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C8H11-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,D} {9,S} +3 C u0 p0 c0 {1,S} {7,D} {10,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 *2 C u1 p0 c0 {1,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {14,S} {15,S} +7 C u0 p0 c0 {3,D} {16,S} {17,S} +8 C u0 p0 c0 {4,D} {18,S} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C9H13-41 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {7,D} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +7 C u0 p0 c0 {3,D} {17,S} {18,S} +8 C u0 p0 c0 {4,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C12H13-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {1,S} {11,D} {13,S} +4 C u0 p0 c0 {1,S} {12,D} {14,S} +5 C u0 p0 c0 {2,B} {9,B} {18,S} +6 C u0 p0 c0 {2,B} {8,B} {19,S} +7 C u0 p0 c0 {8,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {15,S} +9 C u0 p0 c0 {5,B} {7,B} {16,S} +10 *2 C u1 p0 c0 {1,S} {20,S} {21,S} +11 C u0 p0 c0 {3,D} {22,S} {23,S} +12 C u0 p0 c0 {4,D} {24,S} {25,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} + +C7H10-7 +1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {2,S} {7,D} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +C8H13-43 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-45 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +7 C u0 p0 c0 {1,S} {9,D} {22,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {24,S} +8 C u0 p0 c0 {2,S} {10,D} {25,S} +9 C u0 p0 c0 {2,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {29,S} {30,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C10H15-45 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 C u0 p0 c0 {1,S} {10,D} {21,S} +8 C u0 p0 c0 {2,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {22,S} +7 C u0 p0 c0 {1,S} {12,D} {25,S} +8 C u0 p0 c0 {2,S} {10,D} {23,S} +9 C u0 p0 c0 {2,S} {11,D} {24,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {7,D} {30,S} {31,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C12H17-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +5 C u0 p0 c0 {1,S} {11,D} {20,S} +6 C u0 p0 c0 {1,S} {12,D} {21,S} +7 C u0 p0 c0 {2,S} {9,D} {18,S} +8 C u0 p0 c0 {2,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {8,D} {24,S} {25,S} +11 C u0 p0 c0 {5,D} {26,S} {27,S} +12 C u0 p0 c0 {6,D} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C13H19-23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {20,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 C u0 p0 c0 {1,S} {11,D} {22,S} +8 C u0 p0 c0 {2,S} {12,D} {23,S} +9 C u0 p0 c0 {2,S} {13,D} {24,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {27,S} {28,S} +12 C u0 p0 c0 {8,D} {29,S} {30,S} +13 C u0 p0 c0 {9,D} {31,S} {32,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C14H17-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {20,S} +6 C u0 p0 c0 {1,S} {13,D} {21,S} +7 C u0 p0 c0 {1,S} {14,D} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {4,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {7,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {23,S} +7 C u0 p0 c0 {1,S} {14,D} {24,S} +8 C u0 p0 c0 {1,S} {15,D} {25,S} +9 C u0 p0 c0 {5,B} {13,B} {26,S} +10 C u0 p0 c0 {5,B} {12,B} {29,S} +11 C u0 p0 c0 {12,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {9,B} {11,B} {30,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {1,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {26,S} +8 C u0 p0 c0 {2,S} {15,D} {27,S} +9 C u0 p0 c0 {2,S} {16,D} {28,S} +10 C u0 p0 c0 {6,B} {13,B} {31,S} +11 C u0 p0 c0 {6,B} {14,B} {32,S} +12 C u0 p0 c0 {13,B} {14,B} {29,S} +13 C u0 p0 c0 {10,B} {12,B} {30,S} +14 C u0 p0 c0 {11,B} {12,B} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {9,D} {36,S} {37,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C10H13-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-43 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {10,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 C u0 p0 c0 {1,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-38 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {22,S} +7 C u0 p0 c0 {2,S} {9,D} {23,S} +8 C u0 p0 c0 {2,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C9H13-42 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {13,S} +4 *3 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {1,S} {9,D} {15,S} +6 C u0 p0 c0 {1,S} {8,D} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-46 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {8,D} +5 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +6 C u0 p0 c0 {1,S} {10,D} {18,S} +7 C u0 p0 c0 {1,S} {9,D} {19,S} +8 C u0 p0 c0 {4,D} {20,S} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C13H15-25 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {17,S} +5 C u0 p0 c0 {1,S} {12,D} {18,S} +6 C u0 p0 c0 {1,S} {13,D} {19,S} +7 C u0 p0 c0 {3,B} {11,B} {23,S} +8 C u0 p0 c0 {3,B} {10,B} {24,S} +9 C u0 p0 c0 {10,B} {11,B} {21,S} +10 C u0 p0 c0 {8,B} {9,B} {20,S} +11 C u0 p0 c0 {7,B} {9,B} {22,S} +12 C u0 p0 c0 {5,D} {25,S} {26,S} +13 C u0 p0 c0 {6,D} {27,S} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C8H12-3 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,D} {15,S} +6 C u0 p0 c0 {4,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +C9H15-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {9,D} {22,S} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C11H19-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {29,S} {30,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C12H21-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {2,S} {11,D} {28,S} +10 C u0 p0 c0 {2,S} {12,D} {29,S} +11 C u0 p0 c0 {9,D} {30,S} {31,S} +12 C u0 p0 c0 {10,D} {32,S} {33,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C11H17-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 C u0 p0 c0 {1,S} {10,D} {21,S} +8 C u0 p0 c0 {2,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {1,S} {11,D} {24,S} +9 C u0 p0 c0 {2,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C13H21-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {13,D} {28,S} +9 C u0 p0 c0 {2,S} {11,D} {26,S} +10 C u0 p0 c0 {2,S} {12,D} {27,S} +11 C u0 p0 c0 {9,D} {29,S} {30,S} +12 C u0 p0 c0 {10,D} {31,S} {32,S} +13 C u0 p0 c0 {8,D} {33,S} {34,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} + +C13H19-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {12,D} {23,S} +7 C u0 p0 c0 {1,S} {13,D} {24,S} +8 C u0 p0 c0 {2,S} {10,D} {21,S} +9 C u0 p0 c0 {2,S} {11,D} {22,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {9,D} {27,S} {28,S} +12 C u0 p0 c0 {6,D} {29,S} {30,S} +13 C u0 p0 c0 {7,D} {31,S} {32,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C14H21-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {13,D} {26,S} +8 C u0 p0 c0 {1,S} {14,D} {27,S} +9 C u0 p0 c0 {2,S} {11,D} {24,S} +10 C u0 p0 c0 {2,S} {12,D} {25,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {10,D} {30,S} {31,S} +13 C u0 p0 c0 {7,D} {32,S} {33,S} +14 C u0 p0 c0 {8,D} {34,S} {35,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {14,S} + +C15H19-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 C u0 p0 c0 {1,S} {14,D} {24,S} +8 C u0 p0 c0 {1,S} {15,D} {25,S} +9 C u0 p0 c0 {6,B} {13,B} {26,S} +10 C u0 p0 c0 {6,B} {12,B} {30,S} +11 C u0 p0 c0 {12,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {9,B} {11,B} {29,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {17,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {2,S} {10,B} {11,B} +8 C u0 p0 c0 {1,S} {15,D} {27,S} +9 C u0 p0 c0 {1,S} {16,D} {28,S} +10 C u0 p0 c0 {7,B} {14,B} {31,S} +11 C u0 p0 c0 {7,B} {12,B} {32,S} +12 C u0 p0 c0 {11,B} {13,B} {29,S} +13 C u0 p0 c0 {12,B} {14,B} {30,S} +14 C u0 p0 c0 {10,B} {13,B} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {9,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C17H23-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {11,B} {12,B} +9 C u0 p0 c0 {2,S} {16,D} {30,S} +10 C u0 p0 c0 {2,S} {17,D} {31,S} +11 C u0 p0 c0 {8,B} {14,B} {32,S} +12 C u0 p0 c0 {8,B} {13,B} {34,S} +13 C u0 p0 c0 {12,B} {15,B} {33,S} +14 C u0 p0 c0 {11,B} {15,B} {35,S} +15 C u0 p0 c0 {13,B} {14,B} {36,S} +16 C u0 p0 c0 {9,D} {37,S} {38,S} +17 C u0 p0 c0 {10,D} {39,S} {40,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {12,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {17,S} + +C11H15-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {9,D} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H19-25 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {10,D} {26,S} +9 C u0 p0 c0 {2,S} {11,D} {27,S} +10 C u0 p0 c0 {8,D} {28,S} {29,S} +11 C u0 p0 c0 {9,D} {30,S} {31,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C10H15-47 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *3 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {1,S} {10,D} {18,S} +7 C u0 p0 c0 {1,S} {9,D} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-37 +multiplicity 2 +1 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *3 C u0 p0 c0 {1,S} {4,S} {9,D} +7 C u0 p0 c0 {1,S} {10,D} {21,S} +8 C u0 p0 c0 {1,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C14H17-31 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *3 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {13,D} {21,S} +7 C u0 p0 c0 {1,S} {14,D} {22,S} +8 C u0 p0 c0 {5,B} {12,B} {26,S} +9 C u0 p0 c0 {5,B} {11,B} {27,S} +10 C u0 p0 c0 {11,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {23,S} +12 C u0 p0 c0 {8,B} {10,B} {24,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {7,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C8H10-3 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {8,D} {10,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H13-43 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {4,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H15-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {17,S} +5 C u0 p0 c0 {1,S} {8,D} {16,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {4,S} {10,D} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {8,S} {21,S} +6 C u0 p0 c0 {1,S} {9,D} {19,S} +7 C u0 p0 c0 {1,S} {10,D} {20,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H19-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {9,S} {24,S} +7 C u0 p0 c0 {2,S} {10,D} {22,S} +8 C u0 p0 c0 {2,S} {11,D} {23,S} +9 C u0 p0 c0 {6,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C11H15-45 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {16,S} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {1,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {11,D} {18,S} +8 C u0 p0 c0 {4,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {23,S} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C12H17-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {17,S} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 C u0 p0 c0 {1,S} {10,D} {19,S} +7 C u0 p0 c0 {2,S} {11,D} {20,S} +8 C u0 p0 c0 {4,S} {12,D} {21,S} +9 C u0 p0 c0 {5,D} {24,S} {25,S} +10 C u0 p0 c0 {6,D} {26,S} {27,S} +11 C u0 p0 c0 {7,D} {28,S} {29,S} +12 C u0 p0 c0 {8,D} {22,S} {23,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} + +C13H19-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {9,S} {21,S} +6 C u0 p0 c0 {1,S} {12,D} {23,S} +7 C u0 p0 c0 {2,S} {10,D} {20,S} +8 C u0 p0 c0 {2,S} {11,D} {22,S} +9 C u0 p0 c0 {5,S} {13,D} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 C u0 p0 c0 {6,D} {31,S} {32,S} +13 C u0 p0 c0 {9,D} {29,S} {30,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} + +C13H17-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {14,S} +3 *2 C u1 p0 c0 {1,S} {8,S} {17,S} +4 C u0 p0 c0 {1,S} {12,D} {18,S} +5 C u0 p0 c0 {1,S} {11,D} {19,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 C u0 p0 c0 {2,S} {10,D} {16,S} +8 C u0 p0 c0 {3,S} {13,D} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {5,D} {27,S} {28,S} +12 C u0 p0 c0 {4,D} {29,S} {30,S} +13 C u0 p0 c0 {8,D} {25,S} {26,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} + +C14H19-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {2,S} {9,S} {19,S} +5 C u0 p0 c0 {1,S} {13,D} {21,S} +6 C u0 p0 c0 {1,S} {12,D} {22,S} +7 C u0 p0 c0 {2,S} {10,D} {18,S} +8 C u0 p0 c0 {2,S} {11,D} {20,S} +9 C u0 p0 c0 {4,S} {14,D} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {6,D} {30,S} {31,S} +13 C u0 p0 c0 {5,D} {32,S} {33,S} +14 C u0 p0 c0 {9,D} {28,S} {29,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {13,S} + +C15H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {7,B} {8,B} +4 *2 C u1 p0 c0 {1,S} {12,S} {18,S} +5 C u0 p0 c0 {1,S} {13,D} {19,S} +6 C u0 p0 c0 {1,S} {14,D} {20,S} +7 C u0 p0 c0 {3,B} {10,B} {23,S} +8 C u0 p0 c0 {3,B} {9,B} {24,S} +9 C u0 p0 c0 {8,B} {11,B} {22,S} +10 C u0 p0 c0 {7,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {4,S} {15,D} {21,S} +13 C u0 p0 c0 {5,D} {29,S} {30,S} +14 C u0 p0 c0 {6,D} {31,S} {32,S} +15 C u0 p0 c0 {12,D} {27,S} {28,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {15,S} +28 H u0 p0 c0 {15,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} + +C16H19-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {17,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {13,S} {23,S} +6 C u0 p0 c0 {1,S} {14,D} {21,S} +7 C u0 p0 c0 {1,S} {15,D} {22,S} +8 C u0 p0 c0 {4,B} {11,B} {28,S} +9 C u0 p0 c0 {4,B} {12,B} {29,S} +10 C u0 p0 c0 {11,B} {12,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 C u0 p0 c0 {9,B} {10,B} {27,S} +13 C u0 p0 c0 {5,S} {16,D} {24,S} +14 C u0 p0 c0 {6,D} {30,S} {31,S} +15 C u0 p0 c0 {7,D} {32,S} {33,S} +16 C u0 p0 c0 {13,D} {34,S} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} + +C17H21-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {2,S} {14,S} {24,S} +7 C u0 p0 c0 {2,S} {15,D} {25,S} +8 C u0 p0 c0 {2,S} {16,D} {26,S} +9 C u0 p0 c0 {5,B} {13,B} {29,S} +10 C u0 p0 c0 {5,B} {11,B} {32,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {11,B} {13,B} {30,S} +13 C u0 p0 c0 {9,B} {12,B} {31,S} +14 C u0 p0 c0 {6,S} {17,D} {27,S} +15 C u0 p0 c0 {7,D} {35,S} {36,S} +16 C u0 p0 c0 {8,D} {37,S} {38,S} +17 C u0 p0 c0 {14,D} {33,S} {34,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {17,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} + +C11H13-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {4,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {18,S} {19,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} + +C12H15-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {17,S} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {4,S} {10,D} {20,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {5,D} {25,S} {26,S} +10 C u0 p0 c0 {7,D} {21,S} {22,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} + +C13H17-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {20,S} +6 C u0 p0 c0 {2,S} {9,D} {21,S} +7 C u0 p0 c0 {2,S} {10,D} {22,S} +8 C u0 p0 c0 {5,S} {11,D} {23,S} +9 C u0 p0 c0 {6,D} {26,S} {27,S} +10 C u0 p0 c0 {7,D} {28,S} {29,S} +11 C u0 p0 c0 {8,D} {24,S} {25,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {13,S} + +C10H13-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {9,D} {13,S} +5 C u0 p0 c0 {1,S} {8,D} {14,S} +6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 C u0 p0 c0 {3,D} {16,S} {17,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 C u0 p0 c0 {4,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {20,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} + +C11H15-46 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {8,D} +4 *2 C u1 p0 c0 {1,S} {7,S} {15,S} +5 C u0 p0 c0 {1,S} {10,D} {16,S} +6 C u0 p0 c0 {1,S} {9,D} {17,S} +7 C u0 p0 c0 {4,S} {11,D} {18,S} +8 C u0 p0 c0 {3,D} {19,S} {20,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 C u0 p0 c0 {5,D} {23,S} {24,S} +11 C u0 p0 c0 {7,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C14H15-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +3 *2 C u1 p0 c0 {1,S} {11,S} {17,S} +4 C u0 p0 c0 {1,S} {12,D} {15,S} +5 C u0 p0 c0 {1,S} {13,D} {16,S} +6 C u0 p0 c0 {2,B} {10,B} {22,S} +7 C u0 p0 c0 {2,B} {9,B} {23,S} +8 C u0 p0 c0 {9,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {8,B} {20,S} +10 C u0 p0 c0 {6,B} {8,B} {21,S} +11 C u0 p0 c0 {3,S} {14,D} {18,S} +12 C u0 p0 c0 {4,D} {24,S} {25,S} +13 C u0 p0 c0 {5,D} {26,S} {27,S} +14 C u0 p0 c0 {11,D} {28,S} {29,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {14,S} + +C9H12-2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {8,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {3,S} {9,D} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {4,D} {18,S} {19,S} +9 C u0 p0 c0 {6,D} {20,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C10H15-49 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {4,S} {10,D} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {22,S} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C11H17-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 C u0 p0 c0 {1,S} {10,D} {21,S} +8 C u0 p0 c0 {5,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {25,S} {26,S} +10 C u0 p0 c0 {7,D} {27,S} {28,S} +11 C u0 p0 c0 {8,D} {23,S} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C12H19-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {1,S} {11,D} {24,S} +9 C u0 p0 c0 {6,S} {12,D} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} + +C13H21-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {10,S} +8 C u0 p0 c0 {2,S} {11,D} {26,S} +9 C u0 p0 c0 {2,S} {12,D} {27,S} +10 C u0 p0 c0 {7,S} {13,D} {28,S} +11 C u0 p0 c0 {8,D} {31,S} {32,S} +12 C u0 p0 c0 {9,D} {33,S} {34,S} +13 C u0 p0 c0 {10,D} {29,S} {30,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {12,S} + +C12H17-41 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 C u0 p0 c0 {1,S} {10,D} {19,S} +7 C u0 p0 c0 {2,S} {11,D} {20,S} +8 C u0 p0 c0 {4,S} {12,D} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {24,S} {25,S} +11 C u0 p0 c0 {7,D} {28,S} {29,S} +12 C u0 p0 c0 {8,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} + +C13H19-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {14,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {12,D} {22,S} +7 C u0 p0 c0 {1,S} {11,D} {23,S} +8 C u0 p0 c0 {2,S} {10,D} {21,S} +9 C u0 p0 c0 {5,S} {13,D} {24,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {27,S} {28,S} +12 C u0 p0 c0 {6,D} {31,S} {32,S} +13 C u0 p0 c0 {9,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} + +C14H21-11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +7 C u0 p0 c0 {1,S} {13,D} {26,S} +8 C u0 p0 c0 {2,S} {11,D} {24,S} +9 C u0 p0 c0 {2,S} {12,D} {25,S} +10 C u0 p0 c0 {6,S} {14,D} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {9,D} {30,S} {31,S} +13 C u0 p0 c0 {7,D} {34,S} {35,S} +14 C u0 p0 c0 {10,D} {32,S} {33,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {13,S} + +C14H19-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {10,D} {19,S} +6 C u0 p0 c0 {1,S} {11,D} {20,S} +7 C u0 p0 c0 {2,S} {13,D} {21,S} +8 C u0 p0 c0 {2,S} {12,D} {22,S} +9 C u0 p0 c0 {4,S} {14,D} {23,S} +10 C u0 p0 c0 {5,D} {26,S} {27,S} +11 C u0 p0 c0 {6,D} {28,S} {29,S} +12 C u0 p0 c0 {8,D} {30,S} {31,S} +13 C u0 p0 c0 {7,D} {32,S} {33,S} +14 C u0 p0 c0 {9,D} {24,S} {25,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {14,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {13,S} + +C15H21-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +6 C u0 p0 c0 {1,S} {11,D} {22,S} +7 C u0 p0 c0 {1,S} {12,D} {23,S} +8 C u0 p0 c0 {2,S} {14,D} {24,S} +9 C u0 p0 c0 {2,S} {13,D} {25,S} +10 C u0 p0 c0 {5,S} {15,D} {26,S} +11 C u0 p0 c0 {6,D} {27,S} {28,S} +12 C u0 p0 c0 {7,D} {29,S} {30,S} +13 C u0 p0 c0 {9,D} {33,S} {34,S} +14 C u0 p0 c0 {8,D} {35,S} {36,S} +15 C u0 p0 c0 {10,D} {31,S} {32,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {14,S} + +C16H19-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +3 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {14,D} {22,S} +7 C u0 p0 c0 {1,S} {15,D} {23,S} +8 C u0 p0 c0 {5,B} {12,B} {25,S} +9 C u0 p0 c0 {5,B} {13,B} {27,S} +10 C u0 p0 c0 {4,S} {16,D} {24,S} +11 C u0 p0 c0 {12,B} {13,B} {26,S} +12 C u0 p0 c0 {8,B} {11,B} {28,S} +13 C u0 p0 c0 {9,B} {11,B} {29,S} +14 C u0 p0 c0 {6,D} {30,S} {31,S} +15 C u0 p0 c0 {7,D} {32,S} {33,S} +16 C u0 p0 c0 {10,D} {34,S} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} + +C17H21-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {18,S} +3 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {11,S} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 C u0 p0 c0 {1,S} {15,D} {25,S} +8 C u0 p0 c0 {1,S} {16,D} {26,S} +9 C u0 p0 c0 {6,B} {14,B} {28,S} +10 C u0 p0 c0 {6,B} {12,B} {29,S} +11 C u0 p0 c0 {5,S} {17,D} {27,S} +12 C u0 p0 c0 {10,B} {13,B} {30,S} +13 C u0 p0 c0 {12,B} {14,B} {31,S} +14 C u0 p0 c0 {9,B} {13,B} {32,S} +15 C u0 p0 c0 {7,D} {35,S} {36,S} +16 C u0 p0 c0 {8,D} {37,S} {38,S} +17 C u0 p0 c0 {11,D} {33,S} {34,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {17,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} + +C18H23-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {6,S} {25,S} {26,S} {27,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {12,S} +7 C u0 p0 c0 {1,S} {10,B} {11,B} +8 C u0 p0 c0 {2,S} {16,D} {28,S} +9 C u0 p0 c0 {2,S} {17,D} {29,S} +10 C u0 p0 c0 {7,B} {15,B} {31,S} +11 C u0 p0 c0 {7,B} {14,B} {35,S} +12 C u0 p0 c0 {6,S} {18,D} {30,S} +13 C u0 p0 c0 {14,B} {15,B} {32,S} +14 C u0 p0 c0 {11,B} {13,B} {33,S} +15 C u0 p0 c0 {10,B} {13,B} {34,S} +16 C u0 p0 c0 {8,D} {36,S} {37,S} +17 C u0 p0 c0 {9,D} {38,S} {39,S} +18 C u0 p0 c0 {12,D} {40,S} {41,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {18,S} + +C12H15-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 C u0 p0 c0 {1,S} {9,D} {19,S} +7 C u0 p0 c0 {4,S} {10,D} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {25,S} {26,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} + +C13H17-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {12,S} {14,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {1,S} {10,D} {22,S} +8 C u0 p0 c0 {5,S} {11,D} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {28,S} {29,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {13,S} + +C14H19-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +7 C u0 p0 c0 {2,S} {10,D} {24,S} +8 C u0 p0 c0 {2,S} {11,D} {25,S} +9 C u0 p0 c0 {6,S} {12,D} {26,S} +10 C u0 p0 c0 {7,D} {27,S} {28,S} +11 C u0 p0 c0 {8,D} {29,S} {30,S} +12 C u0 p0 c0 {9,D} {31,S} {32,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {33,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {14,S} + +C11H15-47 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {16,S} +6 C u0 p0 c0 {1,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {11,D} {18,S} +8 C u0 p0 c0 {4,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {23,S} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C12H17-42 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 *3 C u0 p0 c0 {1,S} {2,S} {9,D} +6 C u0 p0 c0 {1,S} {10,D} {19,S} +7 C u0 p0 c0 {1,S} {11,D} {20,S} +8 C u0 p0 c0 {4,S} {12,D} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {26,S} {27,S} +11 C u0 p0 c0 {7,D} {28,S} {29,S} +12 C u0 p0 c0 {8,D} {24,S} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} + +C15H17-13 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {9,S} +4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {1,S} {13,D} {19,S} +6 C u0 p0 c0 {1,S} {14,D} {20,S} +7 C u0 p0 c0 {4,B} {12,B} {25,S} +8 C u0 p0 c0 {4,B} {11,B} {26,S} +9 C u0 p0 c0 {3,S} {15,D} {21,S} +10 C u0 p0 c0 {11,B} {12,B} {23,S} +11 C u0 p0 c0 {8,B} {10,B} {22,S} +12 C u0 p0 c0 {7,B} {10,B} {24,S} +13 C u0 p0 c0 {5,D} {29,S} {30,S} +14 C u0 p0 c0 {6,D} {31,S} {32,S} +15 C u0 p0 c0 {9,D} {27,S} {28,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {15,S} +28 H u0 p0 c0 {15,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} + +C10H12-3 +1 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {10,D} {11,S} +4 C u0 p0 c0 {2,S} {9,D} {12,S} +5 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {1,S} {8,D} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 C u0 p0 c0 {6,D} {17,S} {18,S} +9 C u0 p0 c0 {4,D} {19,S} {20,S} +10 C u0 p0 c0 {3,D} {21,S} {22,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} + +C11H15-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {16,S} +6 C u0 p0 c0 {3,S} {11,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {6,D} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C12H17-43 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 C u0 p0 c0 {1,S} {10,D} {19,S} +7 C u0 p0 c0 {4,S} {11,D} {20,S} +8 C u0 p0 c0 {4,S} {12,D} {21,S} +9 C u0 p0 c0 {5,D} {26,S} {27,S} +10 C u0 p0 c0 {6,D} {28,S} {29,S} +11 C u0 p0 c0 {7,D} {22,S} {23,S} +12 C u0 p0 c0 {8,D} {24,S} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} + +C13H19-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {14,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 C u0 p0 c0 {1,S} {11,D} {22,S} +8 C u0 p0 c0 {5,S} {12,D} {23,S} +9 C u0 p0 c0 {5,S} {13,D} {24,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {7,D} {27,S} {28,S} +12 C u0 p0 c0 {8,D} {29,S} {30,S} +13 C u0 p0 c0 {9,D} {31,S} {32,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C14H21-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +7 C u0 p0 c0 {2,S} {11,D} {24,S} +8 C u0 p0 c0 {2,S} {12,D} {25,S} +9 C u0 p0 c0 {6,S} {13,D} {26,S} +10 C u0 p0 c0 {6,S} {14,D} {27,S} +11 C u0 p0 c0 {7,D} {28,S} {29,S} +12 C u0 p0 c0 {8,D} {30,S} {31,S} +13 C u0 p0 c0 {9,D} {32,S} {33,S} +14 C u0 p0 c0 {10,D} {34,S} {35,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {14,S} + +C13H17-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {9,D} {16,S} +5 C u0 p0 c0 {1,S} {10,D} {17,S} +6 C u0 p0 c0 {2,S} {11,D} {18,S} +7 C u0 p0 c0 {3,S} {12,D} {19,S} +8 C u0 p0 c0 {3,S} {13,D} {20,S} +9 C u0 p0 c0 {4,D} {25,S} {26,S} +10 C u0 p0 c0 {5,D} {27,S} {28,S} +11 C u0 p0 c0 {6,D} {29,S} {30,S} +12 C u0 p0 c0 {7,D} {21,S} {22,S} +13 C u0 p0 c0 {8,D} {23,S} {24,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C14H19-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {15,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {10,D} {19,S} +6 C u0 p0 c0 {1,S} {11,D} {20,S} +7 C u0 p0 c0 {2,S} {12,D} {21,S} +8 C u0 p0 c0 {4,S} {13,D} {22,S} +9 C u0 p0 c0 {4,S} {14,D} {23,S} +10 C u0 p0 c0 {5,D} {28,S} {29,S} +11 C u0 p0 c0 {6,D} {30,S} {31,S} +12 C u0 p0 c0 {7,D} {32,S} {33,S} +13 C u0 p0 c0 {8,D} {24,S} {25,S} +14 C u0 p0 c0 {9,D} {26,S} {27,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {12,S} + +C15H21-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {13,D} {24,S} +7 C u0 p0 c0 {2,S} {11,D} {22,S} +8 C u0 p0 c0 {2,S} {12,D} {23,S} +9 C u0 p0 c0 {5,S} {14,D} {25,S} +10 C u0 p0 c0 {5,S} {15,D} {26,S} +11 C u0 p0 c0 {7,D} {27,S} {28,S} +12 C u0 p0 c0 {8,D} {29,S} {30,S} +13 C u0 p0 c0 {6,D} {35,S} {36,S} +14 C u0 p0 c0 {9,D} {31,S} {32,S} +15 C u0 p0 c0 {10,D} {33,S} {34,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {13,S} +36 H u0 p0 c0 {13,S} + +C15H19-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {16,S} +3 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {13,D} {19,S} +5 C u0 p0 c0 {1,S} {12,D} {20,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {2,S} {11,D} {18,S} +8 C u0 p0 c0 {3,S} {15,D} {21,S} +9 C u0 p0 c0 {3,S} {14,D} {22,S} +10 C u0 p0 c0 {6,D} {23,S} {24,S} +11 C u0 p0 c0 {7,D} {25,S} {26,S} +12 C u0 p0 c0 {5,D} {29,S} {30,S} +13 C u0 p0 c0 {4,D} {31,S} {32,S} +14 C u0 p0 c0 {9,D} {27,S} {28,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {14,D} {22,S} +6 C u0 p0 c0 {1,S} {13,D} {23,S} +7 C u0 p0 c0 {2,S} {11,D} {20,S} +8 C u0 p0 c0 {2,S} {12,D} {21,S} +9 C u0 p0 c0 {4,S} {15,D} {24,S} +10 C u0 p0 c0 {4,S} {16,D} {25,S} +11 C u0 p0 c0 {7,D} {26,S} {27,S} +12 C u0 p0 c0 {8,D} {28,S} {29,S} +13 C u0 p0 c0 {6,D} {34,S} {35,S} +14 C u0 p0 c0 {5,D} {36,S} {37,S} +15 C u0 p0 c0 {9,D} {30,S} {31,S} +16 C u0 p0 c0 {10,D} {32,S} {33,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {13,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {14,S} + +C17H19-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {18,S} {19,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 C u0 p0 c0 {1,S} {14,D} {20,S} +6 C u0 p0 c0 {1,S} {15,D} {21,S} +7 C u0 p0 c0 {4,B} {12,B} {24,S} +8 C u0 p0 c0 {4,B} {11,B} {26,S} +9 C u0 p0 c0 {3,S} {16,D} {22,S} +10 C u0 p0 c0 {3,S} {17,D} {23,S} +11 C u0 p0 c0 {8,B} {13,B} {25,S} +12 C u0 p0 c0 {7,B} {13,B} {27,S} +13 C u0 p0 c0 {11,B} {12,B} {28,S} +14 C u0 p0 c0 {5,D} {29,S} {30,S} +15 C u0 p0 c0 {6,D} {31,S} {32,S} +16 C u0 p0 c0 {9,D} {33,S} {34,S} +17 C u0 p0 c0 {10,D} {35,S} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {17,S} + +C18H21-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {19,S} +3 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +4 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {15,D} {23,S} +7 C u0 p0 c0 {1,S} {16,D} {24,S} +8 C u0 p0 c0 {5,B} {14,B} {27,S} +9 C u0 p0 c0 {5,B} {12,B} {29,S} +10 C u0 p0 c0 {4,S} {17,D} {25,S} +11 C u0 p0 c0 {4,S} {18,D} {26,S} +12 C u0 p0 c0 {9,B} {13,B} {28,S} +13 C u0 p0 c0 {12,B} {14,B} {30,S} +14 C u0 p0 c0 {8,B} {13,B} {31,S} +15 C u0 p0 c0 {6,D} {32,S} {33,S} +16 C u0 p0 c0 {7,D} {34,S} {35,S} +17 C u0 p0 c0 {10,D} {36,S} {37,S} +18 C u0 p0 c0 {11,D} {38,S} {39,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {18,S} + +C19H23-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {2,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {16,D} {26,S} +8 C u0 p0 c0 {2,S} {17,D} {27,S} +9 C u0 p0 c0 {5,B} {14,B} {30,S} +10 C u0 p0 c0 {5,B} {13,B} {34,S} +11 C u0 p0 c0 {6,S} {18,D} {28,S} +12 C u0 p0 c0 {6,S} {19,D} {29,S} +13 C u0 p0 c0 {10,B} {15,B} {31,S} +14 C u0 p0 c0 {9,B} {15,B} {32,S} +15 C u0 p0 c0 {13,B} {14,B} {33,S} +16 C u0 p0 c0 {7,D} {39,S} {40,S} +17 C u0 p0 c0 {8,D} {41,S} {42,S} +18 C u0 p0 c0 {11,D} {35,S} {36,S} +19 C u0 p0 c0 {12,D} {37,S} {38,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {18,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {19,S} +38 H u0 p0 c0 {19,S} +39 H u0 p0 c0 {16,S} +40 H u0 p0 c0 {16,S} +41 H u0 p0 c0 {17,S} +42 H u0 p0 c0 {17,S} + +C13H15-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {14,S} {15,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {9,D} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {3,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {11,D} {19,S} +8 C u0 p0 c0 {5,D} {24,S} {25,S} +9 C u0 p0 c0 {4,D} {26,S} {27,S} +10 C u0 p0 c0 {6,D} {20,S} {21,S} +11 C u0 p0 c0 {7,D} {22,S} {23,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {13,S} + +C14H17-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {13,S} {15,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {10,D} {19,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 C u0 p0 c0 {4,S} {12,D} {21,S} +8 C u0 p0 c0 {4,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {25,S} {26,S} +10 C u0 p0 c0 {5,D} {27,S} {28,S} +11 C u0 p0 c0 {8,D} {23,S} {24,S} +12 C u0 p0 c0 {7,D} {29,S} {30,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {11,D} {22,S} +7 C u0 p0 c0 {2,S} {10,D} {23,S} +8 C u0 p0 c0 {5,S} {12,D} {24,S} +9 C u0 p0 c0 {5,S} {13,D} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {6,D} {30,S} {31,S} +12 C u0 p0 c0 {8,D} {28,S} {29,S} +13 C u0 p0 c0 {9,D} {32,S} {33,S} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C12H15-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {8,D} {13,S} +4 C u0 p0 c0 {1,S} {10,D} {14,S} +5 C u0 p0 c0 {1,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {12,D} {16,S} +7 C u0 p0 c0 {2,S} {11,D} {17,S} +8 C u0 p0 c0 {3,D} {18,S} {19,S} +9 C u0 p0 c0 {5,D} {20,S} {21,S} +10 C u0 p0 c0 {4,D} {24,S} {25,S} +11 C u0 p0 c0 {7,D} {22,S} {23,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-38 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {10,D} {17,S} +6 C u0 p0 c0 {1,S} {11,D} {18,S} +7 C u0 p0 c0 {4,S} {12,D} {19,S} +8 C u0 p0 c0 {4,S} {13,D} {20,S} +9 C u0 p0 c0 {3,D} {21,S} {22,S} +10 C u0 p0 c0 {5,D} {25,S} {26,S} +11 C u0 p0 c0 {6,D} {29,S} {30,S} +12 C u0 p0 c0 {7,D} {23,S} {24,S} +13 C u0 p0 c0 {8,D} {27,S} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} + +C16H17-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 C u0 p0 c0 {1,S} {13,D} {17,S} +5 C u0 p0 c0 {1,S} {14,D} {18,S} +6 C u0 p0 c0 {3,B} {12,B} {24,S} +7 C u0 p0 c0 {3,B} {11,B} {25,S} +8 C u0 p0 c0 {2,S} {15,D} {19,S} +9 C u0 p0 c0 {2,S} {16,D} {20,S} +10 C u0 p0 c0 {11,B} {12,B} {23,S} +11 C u0 p0 c0 {7,B} {10,B} {21,S} +12 C u0 p0 c0 {6,B} {10,B} {22,S} +13 C u0 p0 c0 {4,D} {30,S} {31,S} +14 C u0 p0 c0 {5,D} {32,S} {33,S} +15 C u0 p0 c0 {8,D} {26,S} {27,S} +16 C u0 p0 c0 {9,D} {28,S} {29,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {15,S} +28 H u0 p0 c0 {16,S} +29 H u0 p0 c0 {16,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C12H12 +1 C u0 p0 c0 {3,S} {4,B} {5,B} +2 *1 C u0 p0 c0 {3,D} {8,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {13,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {1,B} {9,B} {17,S} +6 C u0 p0 c0 {7,B} {9,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u0 p0 c0 {2,S} {12,D} {18,S} +9 C u0 p0 c0 {5,B} {6,B} {19,S} +10 C u0 p0 c0 {2,S} {11,D} {20,S} +11 C u0 p0 c0 {10,D} {21,S} {22,S} +12 C u0 p0 c0 {8,D} {23,S} {24,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {12,S} + +C13H15-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {7,B} {8,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +5 C u0 p0 c0 {1,S} {13,D} {18,S} +6 C u0 p0 c0 {1,S} {12,D} {19,S} +7 C u0 p0 c0 {3,B} {10,B} {20,S} +8 C u0 p0 c0 {3,B} {11,B} {23,S} +9 C u0 p0 c0 {10,B} {11,B} {21,S} +10 C u0 p0 c0 {7,B} {9,B} {22,S} +11 C u0 p0 c0 {8,B} {9,B} {24,S} +12 C u0 p0 c0 {6,D} {25,S} {26,S} +13 C u0 p0 c0 {5,D} {27,S} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C14H17-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +6 C u0 p0 c0 {1,S} {13,D} {20,S} +7 C u0 p0 c0 {1,S} {14,D} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {4,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {7,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {24,S} +7 C u0 p0 c0 {1,S} {14,D} {23,S} +8 C u0 p0 c0 {1,S} {15,D} {25,S} +9 C u0 p0 c0 {5,B} {11,B} {26,S} +10 C u0 p0 c0 {5,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {13,B} {28,S} +12 C u0 p0 c0 {10,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {28,S} +8 C u0 p0 c0 {2,S} {15,D} {26,S} +9 C u0 p0 c0 {2,S} {16,D} {27,S} +10 C u0 p0 c0 {6,B} {12,B} {29,S} +11 C u0 p0 c0 {6,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {14,B} {31,S} +13 C u0 p0 c0 {11,B} {14,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {9,D} {36,S} {37,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C15H17-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {8,B} {9,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {19,S} +5 C u0 p0 c0 {1,S} {13,D} {18,S} +6 C u0 p0 c0 {1,S} {14,D} {20,S} +7 C u0 p0 c0 {2,S} {15,D} {21,S} +8 C u0 p0 c0 {3,B} {10,B} {22,S} +9 C u0 p0 c0 {3,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 C u0 p0 c0 {5,D} {27,S} {28,S} +14 C u0 p0 c0 {6,D} {29,S} {30,S} +15 C u0 p0 c0 {7,D} {31,S} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {15,S} + +C16H19-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {17,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {9,B} {10,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {22,S} +6 C u0 p0 c0 {1,S} {14,D} {21,S} +7 C u0 p0 c0 {1,S} {15,D} {23,S} +8 C u0 p0 c0 {2,S} {16,D} {24,S} +9 C u0 p0 c0 {4,B} {11,B} {25,S} +10 C u0 p0 c0 {4,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {6,D} {30,S} {31,S} +15 C u0 p0 c0 {7,D} {32,S} {33,S} +16 C u0 p0 c0 {8,D} {34,S} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} + +C17H21-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {10,B} {11,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {25,S} +7 C u0 p0 c0 {1,S} {15,D} {24,S} +8 C u0 p0 c0 {2,S} {17,D} {26,S} +9 C u0 p0 c0 {2,S} {16,D} {27,S} +10 C u0 p0 c0 {5,B} {13,B} {29,S} +11 C u0 p0 c0 {5,B} {14,B} {30,S} +12 C u0 p0 c0 {13,B} {14,B} {28,S} +13 C u0 p0 c0 {10,B} {12,B} {31,S} +14 C u0 p0 c0 {11,B} {12,B} {32,S} +15 C u0 p0 c0 {7,D} {33,S} {34,S} +16 C u0 p0 c0 {9,D} {35,S} {36,S} +17 C u0 p0 c0 {8,D} {37,S} {38,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {17,S} + +C17H19-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {18,S} +3 C u0 p0 c0 {4,S} {9,B} {10,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {21,S} +5 C u0 p0 c0 {1,S} {16,D} {22,S} +6 C u0 p0 c0 {1,S} {17,D} {23,S} +7 C u0 p0 c0 {2,S} {14,D} {19,S} +8 C u0 p0 c0 {2,S} {15,D} {20,S} +9 C u0 p0 c0 {3,B} {12,B} {26,S} +10 C u0 p0 c0 {3,B} {11,B} {28,S} +11 C u0 p0 c0 {10,B} {13,B} {24,S} +12 C u0 p0 c0 {9,B} {13,B} {25,S} +13 C u0 p0 c0 {11,B} {12,B} {27,S} +14 C u0 p0 c0 {7,D} {29,S} {30,S} +15 C u0 p0 c0 {8,D} {31,S} {32,S} +16 C u0 p0 c0 {5,D} {33,S} {34,S} +17 C u0 p0 c0 {6,D} {35,S} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {17,S} + +C18H21-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {5,S} {10,B} {11,B} +5 *2 C u1 p0 c0 {2,S} {4,S} {23,S} +6 C u0 p0 c0 {1,S} {18,D} {25,S} +7 C u0 p0 c0 {1,S} {17,D} {26,S} +8 C u0 p0 c0 {2,S} {15,D} {22,S} +9 C u0 p0 c0 {2,S} {16,D} {24,S} +10 C u0 p0 c0 {4,B} {12,B} {27,S} +11 C u0 p0 c0 {4,B} {13,B} {28,S} +12 C u0 p0 c0 {10,B} {14,B} {29,S} +13 C u0 p0 c0 {11,B} {14,B} {30,S} +14 C u0 p0 c0 {12,B} {13,B} {31,S} +15 C u0 p0 c0 {8,D} {32,S} {33,S} +16 C u0 p0 c0 {9,D} {34,S} {35,S} +17 C u0 p0 c0 {7,D} {36,S} {37,S} +18 C u0 p0 c0 {6,D} {38,S} {39,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {18,S} + +C19H19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {20,S} {21,S} +3 C u0 p0 c0 {2,S} {8,B} {9,B} +4 C u0 p0 c0 {5,S} {10,B} {11,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {23,S} +6 C u0 p0 c0 {1,S} {18,D} {22,S} +7 C u0 p0 c0 {1,S} {19,D} {24,S} +8 C u0 p0 c0 {3,B} {17,B} {32,S} +9 C u0 p0 c0 {3,B} {16,B} {34,S} +10 C u0 p0 c0 {4,B} {12,B} {25,S} +11 C u0 p0 c0 {4,B} {13,B} {26,S} +12 C u0 p0 c0 {10,B} {14,B} {27,S} +13 C u0 p0 c0 {11,B} {14,B} {28,S} +14 C u0 p0 c0 {12,B} {13,B} {29,S} +15 C u0 p0 c0 {16,B} {17,B} {30,S} +16 C u0 p0 c0 {9,B} {15,B} {31,S} +17 C u0 p0 c0 {8,B} {15,B} {33,S} +18 C u0 p0 c0 {6,D} {35,S} {36,S} +19 C u0 p0 c0 {7,D} {37,S} {38,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {8,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {18,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {19,S} +38 H u0 p0 c0 {19,S} + +C20H21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {21,S} +3 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {2,S} {9,B} {10,B} +5 C u0 p0 c0 {6,S} {11,B} {12,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {26,S} +7 C u0 p0 c0 {1,S} {19,D} {25,S} +8 C u0 p0 c0 {1,S} {20,D} {27,S} +9 C u0 p0 c0 {4,B} {16,B} {33,S} +10 C u0 p0 c0 {4,B} {17,B} {34,S} +11 C u0 p0 c0 {5,B} {13,B} {28,S} +12 C u0 p0 c0 {5,B} {14,B} {29,S} +13 C u0 p0 c0 {11,B} {15,B} {30,S} +14 C u0 p0 c0 {12,B} {15,B} {31,S} +15 C u0 p0 c0 {13,B} {14,B} {32,S} +16 C u0 p0 c0 {9,B} {18,B} {35,S} +17 C u0 p0 c0 {10,B} {18,B} {36,S} +18 C u0 p0 c0 {16,B} {17,B} {37,S} +19 C u0 p0 c0 {7,D} {38,S} {39,S} +20 C u0 p0 c0 {8,D} {40,S} {41,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {19,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {20,S} +41 H u0 p0 c0 {20,S} + +C21H23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {1,S} {10,B} {11,B} +6 C u0 p0 c0 {7,S} {12,B} {13,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {30,S} +8 C u0 p0 c0 {2,S} {20,D} {28,S} +9 C u0 p0 c0 {2,S} {21,D} {29,S} +10 C u0 p0 c0 {5,B} {19,B} {37,S} +11 C u0 p0 c0 {5,B} {17,B} {40,S} +12 C u0 p0 c0 {6,B} {14,B} {31,S} +13 C u0 p0 c0 {6,B} {15,B} {32,S} +14 C u0 p0 c0 {12,B} {16,B} {33,S} +15 C u0 p0 c0 {13,B} {16,B} {34,S} +16 C u0 p0 c0 {14,B} {15,B} {35,S} +17 C u0 p0 c0 {11,B} {18,B} {36,S} +18 C u0 p0 c0 {17,B} {19,B} {38,S} +19 C u0 p0 c0 {10,B} {18,B} {39,S} +20 C u0 p0 c0 {8,D} {41,S} {42,S} +21 C u0 p0 c0 {9,D} {43,S} {44,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {10,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {20,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {21,S} +44 H u0 p0 c0 {21,S} + +C15H15-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {14,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {7,B} {8,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +5 C u0 p0 c0 {1,S} {13,D} {19,S} +6 C u0 p0 c0 {1,S} {12,D} {20,S} +7 C u0 p0 c0 {3,B} {10,B} {24,S} +8 C u0 p0 c0 {3,B} {9,B} {25,S} +9 C u0 p0 c0 {8,B} {11,B} {21,S} +10 C u0 p0 c0 {7,B} {11,B} {22,S} +11 C u0 p0 c0 {9,B} {10,B} {23,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 C u0 p0 c0 {5,D} {28,S} {29,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {30,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {15,S} + +C16H17-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {17,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +6 C u0 p0 c0 {1,S} {13,D} {22,S} +7 C u0 p0 c0 {1,S} {14,D} {23,S} +8 C u0 p0 c0 {4,B} {12,B} {27,S} +9 C u0 p0 c0 {4,B} {11,B} {28,S} +10 C u0 p0 c0 {11,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {8,B} {10,B} {26,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} + +C17H19-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {24,S} +7 C u0 p0 c0 {2,S} {15,D} {25,S} +8 C u0 p0 c0 {2,S} {14,D} {26,S} +9 C u0 p0 c0 {5,B} {12,B} {27,S} +10 C u0 p0 c0 {5,B} {11,B} {30,S} +11 C u0 p0 c0 {10,B} {13,B} {28,S} +12 C u0 p0 c0 {9,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 C u0 p0 c0 {7,D} {34,S} {35,S} +16 C u0 p0 c0 {1,S} {17,T} +17 C u0 p0 c0 {16,T} {36,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} + +C14H15-10 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,B} {8,B} +3 *2 C u1 p0 c0 {1,S} {2,S} {16,S} +4 *3 C u0 p0 c0 {1,S} {12,D} {15,S} +5 C u0 p0 c0 {1,S} {13,D} {17,S} +6 C u0 p0 c0 {1,S} {14,D} {18,S} +7 C u0 p0 c0 {2,B} {11,B} {22,S} +8 C u0 p0 c0 {2,B} {9,B} {23,S} +9 C u0 p0 c0 {8,B} {10,B} {19,S} +10 C u0 p0 c0 {9,B} {11,B} {20,S} +11 C u0 p0 c0 {7,B} {10,B} {21,S} +12 C u0 p0 c0 {4,D} {24,S} {25,S} +13 C u0 p0 c0 {5,D} {26,S} {27,S} +14 C u0 p0 c0 {6,D} {28,S} {29,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {14,S} + +C15H17-15 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {13,D} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +6 C u0 p0 c0 {1,S} {14,D} {20,S} +7 C u0 p0 c0 {1,S} {15,D} {21,S} +8 C u0 p0 c0 {4,B} {12,B} {22,S} +9 C u0 p0 c0 {4,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {25,S} +12 C u0 p0 c0 {8,B} {11,B} {26,S} +13 C u0 p0 c0 {3,D} {27,S} {28,S} +14 C u0 p0 c0 {6,D} {29,S} {30,S} +15 C u0 p0 c0 {7,D} {31,S} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {15,S} + +C18H17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +3 C u0 p0 c0 {4,S} {9,B} {10,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {20,S} +5 C u0 p0 c0 {1,S} {17,D} {19,S} +6 C u0 p0 c0 {1,S} {18,D} {21,S} +7 C u0 p0 c0 {2,B} {15,B} {30,S} +8 C u0 p0 c0 {2,B} {16,B} {31,S} +9 C u0 p0 c0 {3,B} {11,B} {22,S} +10 C u0 p0 c0 {3,B} {12,B} {23,S} +11 C u0 p0 c0 {9,B} {13,B} {24,S} +12 C u0 p0 c0 {10,B} {13,B} {25,S} +13 C u0 p0 c0 {11,B} {12,B} {26,S} +14 C u0 p0 c0 {15,B} {16,B} {27,S} +15 C u0 p0 c0 {7,B} {14,B} {28,S} +16 C u0 p0 c0 {8,B} {14,B} {29,S} +17 C u0 p0 c0 {5,D} {32,S} {33,S} +18 C u0 p0 c0 {6,D} {34,S} {35,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {15,S} +29 H u0 p0 c0 {16,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {17,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {18,S} +35 H u0 p0 c0 {18,S} + +C13H14 +1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {10,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {11,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {20,S} +7 C u0 p0 c0 {6,B} {9,B} {17,S} +8 C u0 p0 c0 {3,S} {13,D} {18,S} +9 C u0 p0 c0 {7,B} {11,B} {21,S} +10 C u0 p0 c0 {3,S} {12,D} {22,S} +11 C u0 p0 c0 {5,B} {9,B} {23,S} +12 C u0 p0 c0 {10,D} {24,S} {25,S} +13 C u0 p0 c0 {8,D} {26,S} {27,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {13,S} + +C14H17-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {14,D} {21,S} +7 C u0 p0 c0 {1,S} {13,D} {22,S} +8 C u0 p0 c0 {5,B} {12,B} {24,S} +9 C u0 p0 c0 {5,B} {10,B} {25,S} +10 C u0 p0 c0 {9,B} {11,B} {23,S} +11 C u0 p0 c0 {10,B} {12,B} {26,S} +12 C u0 p0 c0 {8,B} {11,B} {27,S} +13 C u0 p0 c0 {7,D} {28,S} {29,S} +14 C u0 p0 c0 {6,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {9,B} {10,B} +7 C u0 p0 c0 {1,S} {14,D} {24,S} +8 C u0 p0 c0 {1,S} {15,D} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {26,S} +10 C u0 p0 c0 {6,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {13,B} {28,S} +12 C u0 p0 c0 {10,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {17,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {10,B} {11,B} +8 C u0 p0 c0 {1,S} {15,D} {27,S} +9 C u0 p0 c0 {1,S} {16,D} {28,S} +10 C u0 p0 c0 {7,B} {12,B} {29,S} +11 C u0 p0 c0 {7,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {14,B} {31,S} +13 C u0 p0 c0 {11,B} {14,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {9,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C17H23-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {11,B} {12,B} +9 C u0 p0 c0 {2,S} {16,D} {30,S} +10 C u0 p0 c0 {2,S} {17,D} {31,S} +11 C u0 p0 c0 {8,B} {13,B} {32,S} +12 C u0 p0 c0 {8,B} {14,B} {33,S} +13 C u0 p0 c0 {11,B} {15,B} {34,S} +14 C u0 p0 c0 {12,B} {15,B} {35,S} +15 C u0 p0 c0 {13,B} {14,B} {36,S} +16 C u0 p0 c0 {9,D} {37,S} {38,S} +17 C u0 p0 c0 {10,D} {39,S} {40,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {17,S} + +C16H19-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +3 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {9,B} {10,B} +6 C u0 p0 c0 {1,S} {14,D} {22,S} +7 C u0 p0 c0 {1,S} {15,D} {23,S} +8 C u0 p0 c0 {2,S} {16,D} {24,S} +9 C u0 p0 c0 {5,B} {11,B} {25,S} +10 C u0 p0 c0 {5,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {6,D} {30,S} {31,S} +15 C u0 p0 c0 {7,D} {32,S} {33,S} +16 C u0 p0 c0 {8,D} {34,S} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} + +C17H21-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {18,S} +3 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {10,B} {11,B} +7 C u0 p0 c0 {1,S} {17,D} {26,S} +8 C u0 p0 c0 {1,S} {16,D} {27,S} +9 C u0 p0 c0 {2,S} {15,D} {25,S} +10 C u0 p0 c0 {6,B} {12,B} {28,S} +11 C u0 p0 c0 {6,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {14,B} {30,S} +13 C u0 p0 c0 {11,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {9,D} {33,S} {34,S} +16 C u0 p0 c0 {8,D} {35,S} {36,S} +17 C u0 p0 c0 {7,D} {37,S} {38,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {17,S} + +C18H23-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {6,S} {25,S} {26,S} {27,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {11,B} {12,B} +8 C u0 p0 c0 {1,S} {18,D} {30,S} +9 C u0 p0 c0 {2,S} {16,D} {28,S} +10 C u0 p0 c0 {2,S} {17,D} {29,S} +11 C u0 p0 c0 {7,B} {13,B} {31,S} +12 C u0 p0 c0 {7,B} {14,B} {32,S} +13 C u0 p0 c0 {11,B} {15,B} {33,S} +14 C u0 p0 c0 {12,B} {15,B} {34,S} +15 C u0 p0 c0 {13,B} {14,B} {35,S} +16 C u0 p0 c0 {9,D} {36,S} {37,S} +17 C u0 p0 c0 {10,D} {38,S} {39,S} +18 C u0 p0 c0 {8,D} {40,S} {41,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {18,S} + +C18H21-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {19,S} +3 C u0 p0 c0 {4,S} {20,S} {21,S} {22,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {10,B} {11,B} +6 C u0 p0 c0 {1,S} {15,D} {23,S} +7 C u0 p0 c0 {1,S} {16,D} {24,S} +8 C u0 p0 c0 {2,S} {17,D} {25,S} +9 C u0 p0 c0 {2,S} {18,D} {26,S} +10 C u0 p0 c0 {5,B} {12,B} {27,S} +11 C u0 p0 c0 {5,B} {13,B} {28,S} +12 C u0 p0 c0 {10,B} {14,B} {29,S} +13 C u0 p0 c0 {11,B} {14,B} {30,S} +14 C u0 p0 c0 {12,B} {13,B} {31,S} +15 C u0 p0 c0 {6,D} {32,S} {33,S} +16 C u0 p0 c0 {7,D} {34,S} {35,S} +17 C u0 p0 c0 {8,D} {36,S} {37,S} +18 C u0 p0 c0 {9,D} {38,S} {39,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {18,S} + +C19H23-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {5,S} {23,S} {24,S} {25,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {11,B} {12,B} +7 C u0 p0 c0 {1,S} {16,D} {26,S} +8 C u0 p0 c0 {1,S} {17,D} {27,S} +9 C u0 p0 c0 {2,S} {19,D} {28,S} +10 C u0 p0 c0 {2,S} {18,D} {29,S} +11 C u0 p0 c0 {6,B} {13,B} {31,S} +12 C u0 p0 c0 {6,B} {15,B} {33,S} +13 C u0 p0 c0 {11,B} {14,B} {30,S} +14 C u0 p0 c0 {13,B} {15,B} {32,S} +15 C u0 p0 c0 {12,B} {14,B} {34,S} +16 C u0 p0 c0 {7,D} {35,S} {36,S} +17 C u0 p0 c0 {8,D} {37,S} {38,S} +18 C u0 p0 c0 {10,D} {39,S} {40,S} +19 C u0 p0 c0 {9,D} {41,S} {42,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {19,S} +42 H u0 p0 c0 {19,S} + +C20H21-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {21,S} {22,S} +3 C u0 p0 c0 {4,S} {23,S} {24,S} {25,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {2,S} {9,B} {10,B} +6 C u0 p0 c0 {4,S} {11,B} {12,B} +7 C u0 p0 c0 {1,S} {19,D} {26,S} +8 C u0 p0 c0 {1,S} {20,D} {27,S} +9 C u0 p0 c0 {5,B} {17,B} {33,S} +10 C u0 p0 c0 {5,B} {16,B} {34,S} +11 C u0 p0 c0 {6,B} {13,B} {28,S} +12 C u0 p0 c0 {6,B} {14,B} {29,S} +13 C u0 p0 c0 {11,B} {15,B} {30,S} +14 C u0 p0 c0 {12,B} {15,B} {31,S} +15 C u0 p0 c0 {13,B} {14,B} {32,S} +16 C u0 p0 c0 {10,B} {18,B} {35,S} +17 C u0 p0 c0 {9,B} {18,B} {36,S} +18 C u0 p0 c0 {16,B} {17,B} {37,S} +19 C u0 p0 c0 {7,D} {38,S} {39,S} +20 C u0 p0 c0 {8,D} {40,S} {41,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {19,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {20,S} +41 H u0 p0 c0 {20,S} + +C21H23-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {22,S} +3 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +4 C u0 p0 c0 {5,S} {26,S} {27,S} {28,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {2,S} {10,B} {11,B} +7 C u0 p0 c0 {5,S} {12,B} {13,B} +8 C u0 p0 c0 {1,S} {20,D} {29,S} +9 C u0 p0 c0 {1,S} {21,D} {30,S} +10 C u0 p0 c0 {6,B} {17,B} {38,S} +11 C u0 p0 c0 {6,B} {19,B} {40,S} +12 C u0 p0 c0 {7,B} {14,B} {31,S} +13 C u0 p0 c0 {7,B} {15,B} {32,S} +14 C u0 p0 c0 {12,B} {16,B} {33,S} +15 C u0 p0 c0 {13,B} {16,B} {34,S} +16 C u0 p0 c0 {14,B} {15,B} {35,S} +17 C u0 p0 c0 {10,B} {18,B} {36,S} +18 C u0 p0 c0 {17,B} {19,B} {37,S} +19 C u0 p0 c0 {11,B} {18,B} {39,S} +20 C u0 p0 c0 {8,D} {41,S} {42,S} +21 C u0 p0 c0 {9,D} {43,S} {44,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {10,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {20,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {21,S} +44 H u0 p0 c0 {21,S} + +C22H25 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +4 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +5 C u0 p0 c0 {6,S} {29,S} {30,S} {31,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {11,B} {12,B} +8 C u0 p0 c0 {6,S} {13,B} {14,B} +9 C u0 p0 c0 {2,S} {21,D} {32,S} +10 C u0 p0 c0 {2,S} {22,D} {33,S} +11 C u0 p0 c0 {7,B} {20,B} {39,S} +12 C u0 p0 c0 {7,B} {18,B} {41,S} +13 C u0 p0 c0 {8,B} {15,B} {34,S} +14 C u0 p0 c0 {8,B} {16,B} {35,S} +15 C u0 p0 c0 {13,B} {17,B} {36,S} +16 C u0 p0 c0 {14,B} {17,B} {37,S} +17 C u0 p0 c0 {15,B} {16,B} {38,S} +18 C u0 p0 c0 {12,B} {19,B} {40,S} +19 C u0 p0 c0 {18,B} {20,B} {42,S} +20 C u0 p0 c0 {11,B} {19,B} {43,S} +21 C u0 p0 c0 {9,D} {44,S} {45,S} +22 C u0 p0 c0 {10,D} {46,S} {47,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {5,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {12,S} +42 H u0 p0 c0 {19,S} +43 H u0 p0 c0 {20,S} +44 H u0 p0 c0 {21,S} +45 H u0 p0 c0 {21,S} +46 H u0 p0 c0 {22,S} +47 H u0 p0 c0 {22,S} + +C16H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {15,S} {17,S} {18,S} +3 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {13,D} {22,S} +7 C u0 p0 c0 {1,S} {14,D} {23,S} +8 C u0 p0 c0 {5,B} {12,B} {27,S} +9 C u0 p0 c0 {5,B} {10,B} {28,S} +10 C u0 p0 c0 {9,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {25,S} +12 C u0 p0 c0 {8,B} {11,B} {26,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} + +C17H19-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {16,S} {18,S} +3 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {9,B} {10,B} +7 C u0 p0 c0 {1,S} {14,D} {25,S} +8 C u0 p0 c0 {1,S} {15,D} {26,S} +9 C u0 p0 c0 {6,B} {11,B} {28,S} +10 C u0 p0 c0 {6,B} {13,B} {31,S} +11 C u0 p0 c0 {9,B} {12,B} {27,S} +12 C u0 p0 c0 {11,B} {13,B} {29,S} +13 C u0 p0 c0 {10,B} {12,B} {30,S} +14 C u0 p0 c0 {7,D} {32,S} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {2,S} {17,T} +17 C u0 p0 c0 {16,T} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} + +C18H21-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {17,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {6,S} {25,S} {26,S} {27,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {10,B} {11,B} +8 C u0 p0 c0 {2,S} {16,D} {28,S} +9 C u0 p0 c0 {2,S} {15,D} {29,S} +10 C u0 p0 c0 {7,B} {13,B} {31,S} +11 C u0 p0 c0 {7,B} {12,B} {34,S} +12 C u0 p0 c0 {11,B} {14,B} {30,S} +13 C u0 p0 c0 {10,B} {14,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {33,S} +15 C u0 p0 c0 {9,D} {35,S} {36,S} +16 C u0 p0 c0 {8,D} {37,S} {38,S} +17 C u0 p0 c0 {1,S} {18,T} +18 C u0 p0 c0 {17,T} {39,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {18,S} + +C15H17-16 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {8,B} {9,B} +5 *3 C u0 p0 c0 {1,S} {13,D} {19,S} +6 C u0 p0 c0 {1,S} {15,D} {20,S} +7 C u0 p0 c0 {1,S} {14,D} {21,S} +8 C u0 p0 c0 {4,B} {11,B} {23,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 C u0 p0 c0 {11,B} {12,B} {22,S} +11 C u0 p0 c0 {8,B} {10,B} {25,S} +12 C u0 p0 c0 {9,B} {10,B} {26,S} +13 C u0 p0 c0 {5,D} {27,S} {28,S} +14 C u0 p0 c0 {7,D} {29,S} {30,S} +15 C u0 p0 c0 {6,D} {31,S} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {15,S} + +C16H19-16 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {4,S} {20,S} {21,S} {22,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *3 C u0 p0 c0 {1,S} {2,S} {14,D} +6 C u0 p0 c0 {4,S} {9,B} {10,B} +7 C u0 p0 c0 {1,S} {16,D} {23,S} +8 C u0 p0 c0 {1,S} {15,D} {24,S} +9 C u0 p0 c0 {6,B} {13,B} {28,S} +10 C u0 p0 c0 {6,B} {11,B} {29,S} +11 C u0 p0 c0 {10,B} {12,B} {25,S} +12 C u0 p0 c0 {11,B} {13,B} {26,S} +13 C u0 p0 c0 {9,B} {12,B} {27,S} +14 C u0 p0 c0 {5,D} {30,S} {31,S} +15 C u0 p0 c0 {8,D} {32,S} {33,S} +16 C u0 p0 c0 {7,D} {34,S} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} + +C19H19-2 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *3 C u0 p0 c0 {1,S} {8,B} {9,B} +5 C u0 p0 c0 {3,S} {10,B} {11,B} +6 C u0 p0 c0 {1,S} {18,D} {23,S} +7 C u0 p0 c0 {1,S} {19,D} {24,S} +8 C u0 p0 c0 {4,B} {16,B} {33,S} +9 C u0 p0 c0 {4,B} {17,B} {34,S} +10 C u0 p0 c0 {5,B} {12,B} {25,S} +11 C u0 p0 c0 {5,B} {13,B} {26,S} +12 C u0 p0 c0 {10,B} {14,B} {27,S} +13 C u0 p0 c0 {11,B} {14,B} {28,S} +14 C u0 p0 c0 {12,B} {13,B} {29,S} +15 C u0 p0 c0 {16,B} {17,B} {30,S} +16 C u0 p0 c0 {8,B} {15,B} {31,S} +17 C u0 p0 c0 {9,B} {15,B} {32,S} +18 C u0 p0 c0 {6,D} {35,S} {36,S} +19 C u0 p0 c0 {7,D} {37,S} {38,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {17,S} +33 H u0 p0 c0 {8,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {18,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {19,S} +38 H u0 p0 c0 {19,S} + +C8H8-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 *2 C u0 p0 c0 {1,D} {7,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} + +C9H11-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 *2 C u1 p0 c0 {1,S} {8,S} {15,S} +6 C u0 p0 c0 {3,D} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,D} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 *2 C u1 p0 c0 {1,S} {9,S} {18,S} +7 C u0 p0 c0 {4,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-49 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {8,D} {19,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 *2 C u1 p0 c0 {1,S} {10,S} {21,S} +8 C u0 p0 c0 {5,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {7,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-44 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {9,D} {22,S} +7 C u0 p0 c0 {2,S} {10,D} {23,S} +8 *2 C u1 p0 c0 {2,S} {11,S} {24,S} +9 C u0 p0 c0 {6,D} {25,S} {26,S} +10 C u0 p0 c0 {7,D} {27,S} {28,S} +11 C u0 p0 c0 {8,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C11H13-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 *2 C u1 p0 c0 {1,S} {10,S} {17,S} +7 C u0 p0 c0 {3,D} {18,S} {19,S} +8 C u0 p0 c0 {4,D} {20,S} {21,S} +9 C u0 p0 c0 {5,D} {22,S} {23,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {8,D} {17,S} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {10,D} {19,S} +7 *2 C u1 p0 c0 {1,S} {11,S} {20,S} +8 C u0 p0 c0 {4,D} {21,S} {22,S} +9 C u0 p0 c0 {5,D} {23,S} {24,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C13H17-39 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {11,D} {22,S} +6 C u0 p0 c0 {2,S} {9,D} {20,S} +7 C u0 p0 c0 {2,S} {10,D} {21,S} +8 *2 C u1 p0 c0 {2,S} {12,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {5,D} {28,S} {29,S} +12 C u0 p0 c0 {8,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C13H15-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {8,D} {15,S} +4 C u0 p0 c0 {1,S} {9,D} {16,S} +5 C u0 p0 c0 {2,S} {11,D} {17,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 *2 C u1 p0 c0 {1,S} {12,S} {19,S} +8 C u0 p0 c0 {3,D} {20,S} {21,S} +9 C u0 p0 c0 {4,D} {22,S} {23,S} +10 C u0 p0 c0 {6,D} {24,S} {25,S} +11 C u0 p0 c0 {5,D} {26,S} {27,S} +12 C u0 p0 c0 {7,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {11,D} {20,S} +5 C u0 p0 c0 {1,S} {12,D} {21,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 *2 C u1 p0 c0 {2,S} {13,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {4,D} {27,S} {28,S} +12 C u0 p0 c0 {5,D} {29,S} {30,S} +13 C u0 p0 c0 {8,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H15-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {7,B} {8,B} +4 C u0 p0 c0 {1,S} {12,D} {18,S} +5 C u0 p0 c0 {1,S} {13,D} {19,S} +6 *2 C u1 p0 c0 {1,S} {14,S} {20,S} +7 C u0 p0 c0 {3,B} {11,B} {21,S} +8 C u0 p0 c0 {3,B} {9,B} {24,S} +9 C u0 p0 c0 {8,B} {10,B} {22,S} +10 C u0 p0 c0 {9,B} {11,B} {23,S} +11 C u0 p0 c0 {7,B} {10,B} {25,S} +12 C u0 p0 c0 {4,D} {26,S} {27,S} +13 C u0 p0 c0 {5,D} {28,S} {29,S} +14 C u0 p0 c0 {6,S} {15,T} +15 C u0 p0 c0 {14,T} {30,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {15,S} + +C16H17-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {17,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {8,B} {9,B} +5 C u0 p0 c0 {1,S} {13,D} {21,S} +6 C u0 p0 c0 {1,S} {14,D} {22,S} +7 *2 C u1 p0 c0 {1,S} {15,S} {23,S} +8 C u0 p0 c0 {4,B} {11,B} {24,S} +9 C u0 p0 c0 {4,B} {10,B} {28,S} +10 C u0 p0 c0 {9,B} {12,B} {25,S} +11 C u0 p0 c0 {8,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {5,D} {29,S} {30,S} +14 C u0 p0 c0 {6,D} {31,S} {32,S} +15 C u0 p0 c0 {7,S} {16,T} +16 C u0 p0 c0 {15,T} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} + +C17H19-11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 C u0 p0 c0 {2,S} {14,D} {24,S} +7 C u0 p0 c0 {2,S} {15,D} {25,S} +8 *2 C u1 p0 c0 {2,S} {16,S} {26,S} +9 C u0 p0 c0 {5,B} {13,B} {30,S} +10 C u0 p0 c0 {5,B} {11,B} {31,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {11,B} {13,B} {28,S} +13 C u0 p0 c0 {9,B} {12,B} {29,S} +14 C u0 p0 c0 {6,D} {32,S} {33,S} +15 C u0 p0 c0 {7,D} {34,S} {35,S} +16 C u0 p0 c0 {8,S} {17,T} +17 C u0 p0 c0 {16,T} {36,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} + +C11H11-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,D} {14,S} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 *2 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {3,D} {17,S} {18,S} +7 C u0 p0 c0 {4,D} {19,S} {20,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {5,S} {11,T} +10 C u0 p0 c0 {8,T} {22,S} +11 C u0 p0 c0 {9,T} {21,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {10,S} + +C12H13-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {7,D} {17,S} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 *2 C u1 p0 c0 {1,S} {10,S} {19,S} +7 C u0 p0 c0 {4,D} {20,S} {21,S} +8 C u0 p0 c0 {5,D} {22,S} {23,S} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {6,S} {12,T} +11 C u0 p0 c0 {9,T} {25,S} +12 C u0 p0 c0 {10,T} {24,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {11,S} + +C13H15-29 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {8,D} {20,S} +6 C u0 p0 c0 {2,S} {9,D} {21,S} +7 *2 C u1 p0 c0 {2,S} {11,S} {22,S} +8 C u0 p0 c0 {5,D} {23,S} {24,S} +9 C u0 p0 c0 {6,D} {25,S} {26,S} +10 C u0 p0 c0 {1,S} {12,T} +11 C u0 p0 c0 {7,S} {13,T} +12 C u0 p0 c0 {10,T} {28,S} +13 C u0 p0 c0 {11,T} {27,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {12,S} + +C10H11-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {11,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 *3 C u0 p0 c0 {1,S} {8,D} {13,S} +5 *2 C u1 p0 c0 {1,S} {9,S} {14,S} +6 C u0 p0 c0 {2,D} {15,S} {16,S} +7 C u0 p0 c0 {3,D} {17,S} {18,S} +8 C u0 p0 c0 {4,D} {19,S} {20,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C11H13-23 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {7,D} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {16,S} +6 *2 C u1 p0 c0 {1,S} {10,S} {17,S} +7 C u0 p0 c0 {3,D} {22,S} {23,S} +8 C u0 p0 c0 {4,D} {18,S} {19,S} +9 C u0 p0 c0 {5,D} {20,S} {21,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} + +C14H13-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +3 C u0 p0 c0 {1,S} {11,D} {15,S} +4 C u0 p0 c0 {1,S} {12,D} {16,S} +5 *2 C u1 p0 c0 {1,S} {13,S} {17,S} +6 C u0 p0 c0 {2,B} {9,B} {21,S} +7 C u0 p0 c0 {2,B} {10,B} {22,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {8,B} {18,S} +10 C u0 p0 c0 {7,B} {8,B} {19,S} +11 C u0 p0 c0 {3,D} {23,S} {24,S} +12 C u0 p0 c0 {4,D} {25,S} {26,S} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {27,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {14,S} + +C9H10-11 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} + +C10H13-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {4,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-50 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {10,S} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {5,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-45 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {11,S} +7 C u0 p0 c0 {1,S} {9,D} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {6,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H19-29 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {12,S} +8 C u0 p0 c0 {2,S} {10,D} {26,S} +9 C u0 p0 c0 {2,S} {11,D} {27,S} +10 C u0 p0 c0 {8,D} {28,S} {29,S} +11 C u0 p0 c0 {9,D} {30,S} {31,S} +12 C u0 p0 c0 {7,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C12H15-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 C u0 p0 c0 {1,S} {9,D} {19,S} +7 C u0 p0 c0 {2,S} {10,D} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {4,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} + +C13H17-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {14,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {12,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {1,S} {10,D} {22,S} +8 C u0 p0 c0 {2,S} {11,D} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {7,D} {26,S} {27,S} +11 C u0 p0 c0 {8,D} {28,S} {29,S} +12 C u0 p0 c0 {5,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} + +C14H19-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {13,S} +7 C u0 p0 c0 {1,S} {12,D} {26,S} +8 C u0 p0 c0 {2,S} {10,D} {24,S} +9 C u0 p0 c0 {2,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {9,D} {29,S} {30,S} +12 C u0 p0 c0 {7,D} {31,S} {32,S} +13 C u0 p0 c0 {6,S} {14,T} +14 C u0 p0 c0 {13,T} {33,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {14,S} + +C14H17-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +5 C u0 p0 c0 {1,S} {9,D} {19,S} +6 C u0 p0 c0 {1,S} {10,D} {20,S} +7 C u0 p0 c0 {2,S} {12,D} {21,S} +8 C u0 p0 c0 {2,S} {11,D} {22,S} +9 C u0 p0 c0 {5,D} {23,S} {24,S} +10 C u0 p0 c0 {6,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 C u0 p0 c0 {7,D} {29,S} {30,S} +13 C u0 p0 c0 {4,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-31 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {13,D} {24,S} +7 C u0 p0 c0 {1,S} {12,D} {25,S} +8 C u0 p0 c0 {2,S} {10,D} {22,S} +9 C u0 p0 c0 {2,S} {11,D} {23,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {7,D} {30,S} {31,S} +13 C u0 p0 c0 {6,D} {32,S} {33,S} +14 C u0 p0 c0 {5,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C16H17-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +3 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {13,D} {22,S} +7 C u0 p0 c0 {1,S} {14,D} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {24,S} +9 C u0 p0 c0 {5,B} {12,B} {25,S} +10 C u0 p0 c0 {11,B} {12,B} {26,S} +11 C u0 p0 c0 {8,B} {10,B} {27,S} +12 C u0 p0 c0 {9,B} {10,B} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {4,S} {16,T} +16 C u0 p0 c0 {15,T} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} + +C17H19-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {18,S} +3 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {16,S} +7 C u0 p0 c0 {1,S} {14,D} {25,S} +8 C u0 p0 c0 {1,S} {15,D} {26,S} +9 C u0 p0 c0 {5,B} {12,B} {28,S} +10 C u0 p0 c0 {5,B} {11,B} {30,S} +11 C u0 p0 c0 {10,B} {13,B} {27,S} +12 C u0 p0 c0 {9,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {7,D} {32,S} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {6,S} {17,T} +17 C u0 p0 c0 {16,T} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} + +C18H21-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +6 C u0 p0 c0 {1,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {17,S} +8 C u0 p0 c0 {2,S} {15,D} {28,S} +9 C u0 p0 c0 {2,S} {16,D} {29,S} +10 C u0 p0 c0 {6,B} {13,B} {33,S} +11 C u0 p0 c0 {6,B} {14,B} {34,S} +12 C u0 p0 c0 {13,B} {14,B} {30,S} +13 C u0 p0 c0 {10,B} {12,B} {31,S} +14 C u0 p0 c0 {11,B} {12,B} {32,S} +15 C u0 p0 c0 {8,D} {35,S} {36,S} +16 C u0 p0 c0 {9,D} {37,S} {38,S} +17 C u0 p0 c0 {7,S} {18,T} +18 C u0 p0 c0 {17,T} {39,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {18,S} + +C12H13-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +5 C u0 p0 c0 {1,S} {7,D} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {4,S} {12,T} +11 C u0 p0 c0 {9,T} {24,S} +12 C u0 p0 c0 {10,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C13H15-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {10,S} {14,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {11,S} +6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 C u0 p0 c0 {1,S} {9,D} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {2,S} {12,T} +11 C u0 p0 c0 {5,S} {13,T} +12 C u0 p0 c0 {10,T} {28,S} +13 C u0 p0 c0 {11,T} {27,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {12,S} + +C14H17-37 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {12,S} +7 C u0 p0 c0 {2,S} {10,D} {24,S} +8 C u0 p0 c0 {2,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {7,D} {28,S} {29,S} +11 C u0 p0 c0 {1,S} {13,T} +12 C u0 p0 c0 {6,S} {14,T} +13 C u0 p0 c0 {11,T} {30,S} +14 C u0 p0 c0 {12,T} {31,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} + +C11H13-24 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {16,S} +6 *3 C u0 p0 c0 {1,S} {9,D} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {3,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} + +C12H15-37 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {8,D} +5 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +6 C u0 p0 c0 {1,S} {9,D} {19,S} +7 C u0 p0 c0 {1,S} {10,D} {20,S} +8 C u0 p0 c0 {4,D} {25,S} {26,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} + +C15H15-6 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {14,S} +5 C u0 p0 c0 {1,S} {12,D} {19,S} +6 C u0 p0 c0 {1,S} {13,D} {20,S} +7 C u0 p0 c0 {3,B} {11,B} {24,S} +8 C u0 p0 c0 {3,B} {10,B} {25,S} +9 C u0 p0 c0 {10,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 C u0 p0 c0 {7,B} {9,B} {22,S} +12 C u0 p0 c0 {5,D} {26,S} {27,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {4,S} {15,T} +15 C u0 p0 c0 {14,T} {30,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {15,S} + +C7H8-18 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,D} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {7,D} {14,S} {15,S} +7 *2 C u0 p0 c0 {1,D} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C8H11-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {8,D} {18,S} {19,S} +8 *2 C u1 p0 c0 {1,S} {7,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C9H13-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {9,D} {21,S} {22,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H15-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {7,D} {18,S} +6 C u0 p0 c0 {2,S} {8,D} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {10,D} {24,S} {25,S} +10 *2 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C11H17-40 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {8,D} {21,S} +7 C u0 p0 c0 {2,S} {9,D} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {11,D} {27,S} {28,S} +11 *2 C u1 p0 c0 {2,S} {10,D} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} + +C10H13-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {3,D} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {10,D} {22,S} {23,S} +10 *2 C u1 p0 c0 {1,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} + +C11H15-51 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,D} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {4,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {11,D} {25,S} {26,S} +11 *2 C u1 p0 c0 {1,S} {10,D} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C12H17-46 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {10,D} {21,S} +6 C u0 p0 c0 {2,S} {8,D} {19,S} +7 C u0 p0 c0 {2,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {5,D} {26,S} {27,S} +11 C u0 p0 c0 {12,D} {28,S} {29,S} +12 *2 C u1 p0 c0 {2,S} {11,D} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} + +C12H15-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {10,D} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,D} {18,S} {19,S} +8 C u0 p0 c0 {4,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {5,D} {24,S} {25,S} +11 C u0 p0 c0 {12,D} {26,S} {27,S} +12 *2 C u1 p0 c0 {1,S} {11,D} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} + +C13H17-41 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {11,D} {19,S} +5 C u0 p0 c0 {1,S} {10,D} {20,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 C u0 p0 c0 {2,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 C u0 p0 c0 {5,D} {25,S} {26,S} +11 C u0 p0 c0 {4,D} {27,S} {28,S} +12 C u0 p0 c0 {13,D} {29,S} {30,S} +13 *2 C u1 p0 c0 {2,S} {12,D} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} + +C14H15-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {6,B} {7,B} +4 C u0 p0 c0 {1,S} {11,D} {17,S} +5 C u0 p0 c0 {1,S} {12,D} {18,S} +6 C u0 p0 c0 {3,B} {8,B} {21,S} +7 C u0 p0 c0 {3,B} {10,B} {23,S} +8 C u0 p0 c0 {6,B} {9,B} {19,S} +9 C u0 p0 c0 {8,B} {10,B} {20,S} +10 C u0 p0 c0 {7,B} {9,B} {22,S} +11 C u0 p0 c0 {4,D} {24,S} {25,S} +12 C u0 p0 c0 {5,D} {26,S} {27,S} +13 C u0 p0 c0 {14,D} {28,S} {29,S} +14 *2 C u1 p0 c0 {1,S} {13,D} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} + +C15H17-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 C u0 p0 c0 {1,S} {12,D} {20,S} +6 C u0 p0 c0 {1,S} {13,D} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {5,D} {27,S} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 C u0 p0 c0 {15,D} {31,S} {32,S} +15 *2 C u1 p0 c0 {1,S} {14,D} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} + +C16H19-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {2,S} {13,D} {23,S} +7 C u0 p0 c0 {2,S} {14,D} {24,S} +8 C u0 p0 c0 {5,B} {11,B} {26,S} +9 C u0 p0 c0 {5,B} {10,B} {29,S} +10 C u0 p0 c0 {9,B} {12,B} {25,S} +11 C u0 p0 c0 {8,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {6,D} {30,S} {31,S} +14 C u0 p0 c0 {7,D} {32,S} {33,S} +15 C u0 p0 c0 {16,D} {34,S} {35,S} +16 *2 C u1 p0 c0 {2,S} {15,D} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} + +C10H11-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {3,D} {17,S} {18,S} +7 C u0 p0 c0 {8,D} {19,S} {20,S} +8 *2 C u1 p0 c0 {1,S} {7,D} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} + +C11H13-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {10,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,D} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {4,D} {20,S} {21,S} +8 C u0 p0 c0 {9,D} {22,S} {23,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} + +C12H15-39 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {7,D} {19,S} +6 C u0 p0 c0 {2,S} {8,D} {20,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {10,D} {25,S} {26,S} +10 *2 C u1 p0 c0 {2,S} {9,D} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} + +C9H11-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,D} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 C u0 p0 c0 {2,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 C u0 p0 c0 {9,D} {19,S} {20,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +C10H13-39 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {15,S} +6 C u0 p0 c0 {3,D} {20,S} {21,S} +7 C u0 p0 c0 {4,D} {16,S} {17,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 C u0 p0 c0 {10,D} {22,S} {23,S} +10 *2 C u1 p0 c0 {1,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} + +C13H13-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {1,S} {10,D} {14,S} +4 C u0 p0 c0 {1,S} {11,D} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {19,S} +6 C u0 p0 c0 {2,B} {9,B} {20,S} +7 C u0 p0 c0 {8,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {6,B} {7,B} {18,S} +10 C u0 p0 c0 {3,D} {21,S} {22,S} +11 C u0 p0 c0 {4,D} {23,S} {24,S} +12 C u0 p0 c0 {13,D} {25,S} {26,S} +13 *2 C u1 p0 c0 {1,S} {12,D} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} + +C10H13-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {17,S} +6 C u0 p0 c0 {4,B} {8,B} {18,S} +7 C u0 p0 c0 {5,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {20,S} +9 C u0 p0 c0 {7,B} {8,B} {21,S} +10 *2 C u1 p0 c0 {1,S} {22,S} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +C11H15-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {20,S} +7 C u0 p0 c0 {5,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 *2 C u1 p0 c0 {2,S} {25,S} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C12H17-47 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 *2 C u1 p0 c0 {2,S} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C11H13-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {2,S} {11,D} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {17,S} +6 C u0 p0 c0 {3,B} {8,B} {19,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {18,S} +9 C u0 p0 c0 {7,B} {8,B} {20,S} +10 *2 C u1 p0 c0 {1,S} {21,S} {22,S} +11 C u0 p0 c0 {4,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C12H15-40 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 C u0 p0 c0 {1,S} {12,D} {18,S} +6 C u0 p0 c0 {4,B} {8,B} {20,S} +7 C u0 p0 c0 {4,B} {10,B} {21,S} +8 C u0 p0 c0 {6,B} {9,B} {19,S} +9 C u0 p0 c0 {8,B} {10,B} {22,S} +10 C u0 p0 c0 {7,B} {9,B} {23,S} +11 *2 C u1 p0 c0 {2,S} {24,S} {25,S} +12 C u0 p0 c0 {5,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 C u0 p0 c0 {1,S} {13,D} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {26,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {9,B} {11,B} {24,S} +11 C u0 p0 c0 {8,B} {10,B} {25,S} +12 *2 C u1 p0 c0 {2,S} {27,S} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C13H15-31 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {11,S} {15,S} +3 C u0 p0 c0 {2,S} {6,B} {7,B} +4 C u0 p0 c0 {1,S} {12,D} {16,S} +5 C u0 p0 c0 {1,S} {13,D} {17,S} +6 C u0 p0 c0 {3,B} {8,B} {18,S} +7 C u0 p0 c0 {3,B} {10,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {20,S} +9 C u0 p0 c0 {8,B} {10,B} {21,S} +10 C u0 p0 c0 {7,B} {9,B} {22,S} +11 *2 C u1 p0 c0 {2,S} {23,S} {24,S} +12 C u0 p0 c0 {4,D} {25,S} {26,S} +13 C u0 p0 c0 {5,D} {27,S} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C14H17-38 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {12,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 C u0 p0 c0 {1,S} {13,D} {19,S} +6 C u0 p0 c0 {1,S} {14,D} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {4,B} {11,B} {24,S} +9 C u0 p0 c0 {7,B} {10,B} {21,S} +10 C u0 p0 c0 {9,B} {11,B} {23,S} +11 C u0 p0 c0 {8,B} {10,B} {25,S} +12 *2 C u1 p0 c0 {2,S} {26,S} {27,S} +13 C u0 p0 c0 {5,D} {28,S} {29,S} +14 C u0 p0 c0 {6,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H15-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 C u0 p0 c0 {3,B} {9,B} {19,S} +6 C u0 p0 c0 {3,B} {10,B} {20,S} +7 C u0 p0 c0 {4,B} {13,B} {27,S} +8 C u0 p0 c0 {4,B} {14,B} {28,S} +9 C u0 p0 c0 {5,B} {11,B} {21,S} +10 C u0 p0 c0 {6,B} {11,B} {22,S} +11 C u0 p0 c0 {9,B} {10,B} {23,S} +12 C u0 p0 c0 {13,B} {14,B} {24,S} +13 C u0 p0 c0 {7,B} {12,B} {25,S} +14 C u0 p0 c0 {8,B} {12,B} {26,S} +15 *2 C u1 p0 c0 {1,S} {29,S} {30,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {15,S} + +C16H17-11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {17,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {8,B} {9,B} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {10,B} {22,S} +7 C u0 p0 c0 {5,B} {11,B} {23,S} +8 C u0 p0 c0 {4,B} {15,B} {28,S} +9 C u0 p0 c0 {4,B} {13,B} {31,S} +10 C u0 p0 c0 {6,B} {12,B} {24,S} +11 C u0 p0 c0 {7,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 C u0 p0 c0 {9,B} {14,B} {27,S} +14 C u0 p0 c0 {13,B} {15,B} {29,S} +15 C u0 p0 c0 {8,B} {14,B} {30,S} +16 *2 C u1 p0 c0 {2,S} {32,S} {33,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {16,S} + +C17H19-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {25,S} +8 C u0 p0 c0 {6,B} {12,B} {26,S} +9 C u0 p0 c0 {5,B} {15,B} {31,S} +10 C u0 p0 c0 {5,B} {16,B} {33,S} +11 C u0 p0 c0 {7,B} {13,B} {27,S} +12 C u0 p0 c0 {8,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {15,B} {16,B} {30,S} +15 C u0 p0 c0 {9,B} {14,B} {32,S} +16 C u0 p0 c0 {10,B} {14,B} {34,S} +17 *2 C u1 p0 c0 {2,S} {35,S} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {17,S} + +C11H11-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {16,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 *2 C u1 p0 c0 {1,S} {20,S} {21,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} + +C12H13-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {13,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {9,B} {21,S} +7 C u0 p0 c0 {8,B} {9,B} {18,S} +8 C u0 p0 c0 {5,B} {7,B} {20,S} +9 C u0 p0 c0 {6,B} {7,B} {22,S} +10 *2 C u1 p0 c0 {1,S} {23,S} {24,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {25,S} +8 C u0 p0 c0 {6,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 *2 C u1 p0 c0 {2,S} {26,S} {27,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C10H11-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *3 C u0 p0 c0 {1,S} {10,D} {12,S} +4 C u0 p0 c0 {2,B} {8,B} {14,S} +5 C u0 p0 c0 {2,B} {7,B} {16,S} +6 C u0 p0 c0 {7,B} {8,B} {13,S} +7 C u0 p0 c0 {5,B} {6,B} {15,S} +8 C u0 p0 c0 {4,B} {6,B} {17,S} +9 *2 C u1 p0 c0 {1,S} {18,S} {19,S} +10 C u0 p0 c0 {3,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C11H13-27 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {10,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {11,D} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {9,B} {19,S} +7 C u0 p0 c0 {8,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {6,B} {7,B} {20,S} +10 *2 C u1 p0 c0 {1,S} {21,S} {22,S} +11 C u0 p0 c0 {3,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C14H13-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 C u0 p0 c0 {2,B} {8,B} {16,S} +5 C u0 p0 c0 {2,B} {9,B} {17,S} +6 C u0 p0 c0 {3,B} {13,B} {24,S} +7 C u0 p0 c0 {3,B} {12,B} {25,S} +8 C u0 p0 c0 {4,B} {10,B} {18,S} +9 C u0 p0 c0 {5,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {20,S} +11 C u0 p0 c0 {12,B} {13,B} {23,S} +12 C u0 p0 c0 {7,B} {11,B} {21,S} +13 C u0 p0 c0 {6,B} {11,B} {22,S} +14 *2 C u1 p0 c0 {1,S} {26,S} {27,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {14,S} + +C10H13-41 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +6 C u0 p0 c0 {4,B} {8,B} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {22,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {7,S} + +C11H15-53 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +7 C u0 p0 c0 {5,B} {10,B} {22,S} +8 C u0 p0 c0 {5,B} {11,B} {23,S} +9 C u0 p0 c0 {10,B} {11,B} {24,S} +10 C u0 p0 c0 {7,B} {9,B} {25,S} +11 C u0 p0 c0 {8,B} {9,B} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C12H17-48 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {26,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} + +C13H19-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {6,S} {27,S} +9 C u0 p0 c0 {7,B} {12,B} {31,S} +10 C u0 p0 c0 {7,B} {13,B} {32,S} +11 C u0 p0 c0 {12,B} {13,B} {28,S} +12 C u0 p0 c0 {9,B} {11,B} {29,S} +13 C u0 p0 c0 {10,B} {11,B} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} + +C12H15-41 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {19,S} +6 C u0 p0 c0 {2,S} {12,D} {20,S} +7 C u0 p0 c0 {4,B} {11,B} {21,S} +8 C u0 p0 c0 {4,B} {10,B} {22,S} +9 C u0 p0 c0 {10,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {7,B} {9,B} {25,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-43 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {2,S} {4,S} {22,S} +7 C u0 p0 c0 {1,S} {13,D} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {25,S} +9 C u0 p0 c0 {5,B} {12,B} {27,S} +10 C u0 p0 c0 {11,B} {12,B} {24,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 C u0 p0 c0 {9,B} {10,B} {28,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-31 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {25,S} +8 C u0 p0 c0 {1,S} {14,D} {26,S} +9 C u0 p0 c0 {6,B} {13,B} {29,S} +10 C u0 p0 c0 {6,B} {12,B} {30,S} +11 C u0 p0 c0 {12,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {9,B} {11,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C14H17-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {15,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {20,S} +6 C u0 p0 c0 {2,S} {13,D} {21,S} +7 C u0 p0 c0 {2,S} {14,D} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {4,B} {12,B} {26,S} +10 C u0 p0 c0 {8,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {25,S} +12 C u0 p0 c0 {9,B} {11,B} {27,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {7,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {2,S} {4,S} {23,S} +7 C u0 p0 c0 {1,S} {14,D} {24,S} +8 C u0 p0 c0 {1,S} {15,D} {25,S} +9 C u0 p0 c0 {5,B} {12,B} {26,S} +10 C u0 p0 c0 {5,B} {13,B} {30,S} +11 C u0 p0 c0 {12,B} {13,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 C u0 p0 c0 {10,B} {11,B} {29,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +3 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {9,B} {10,B} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {3,S} {23,S} +7 C u0 p0 c0 {5,B} {11,B} {24,S} +8 C u0 p0 c0 {5,B} {12,B} {25,S} +9 C u0 p0 c0 {4,B} {16,B} {30,S} +10 C u0 p0 c0 {4,B} {14,B} {32,S} +11 C u0 p0 c0 {7,B} {13,B} {26,S} +12 C u0 p0 c0 {8,B} {13,B} {27,S} +13 C u0 p0 c0 {11,B} {12,B} {28,S} +14 C u0 p0 c0 {10,B} {15,B} {29,S} +15 C u0 p0 c0 {14,B} {16,B} {31,S} +16 C u0 p0 c0 {9,B} {15,B} {33,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {16,S} + +C17H19-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {18,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {2,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {2,S} {4,S} {26,S} +8 C u0 p0 c0 {5,B} {12,B} {27,S} +9 C u0 p0 c0 {5,B} {14,B} {29,S} +10 C u0 p0 c0 {6,B} {16,B} {33,S} +11 C u0 p0 c0 {6,B} {15,B} {34,S} +12 C u0 p0 c0 {8,B} {13,B} {28,S} +13 C u0 p0 c0 {12,B} {14,B} {30,S} +14 C u0 p0 c0 {9,B} {13,B} {31,S} +15 C u0 p0 c0 {11,B} {17,B} {32,S} +16 C u0 p0 c0 {10,B} {17,B} {35,S} +17 C u0 p0 c0 {15,B} {16,B} {36,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} + +C18H21-11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {8,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {1,S} {11,B} {12,B} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {5,S} {29,S} +9 C u0 p0 c0 {7,B} {14,B} {33,S} +10 C u0 p0 c0 {7,B} {15,B} {34,S} +11 C u0 p0 c0 {6,B} {17,B} {37,S} +12 C u0 p0 c0 {6,B} {16,B} {39,S} +13 C u0 p0 c0 {14,B} {15,B} {30,S} +14 C u0 p0 c0 {9,B} {13,B} {31,S} +15 C u0 p0 c0 {10,B} {13,B} {32,S} +16 C u0 p0 c0 {12,B} {18,B} {35,S} +17 C u0 p0 c0 {11,B} {18,B} {36,S} +18 C u0 p0 c0 {16,B} {17,B} {38,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {12,S} + +C12H13-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {19,S} +6 C u0 p0 c0 {4,B} {8,B} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {12,S} {14,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {22,S} +7 C u0 p0 c0 {5,B} {10,B} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {24,S} +9 C u0 p0 c0 {10,B} {11,B} {25,S} +10 C u0 p0 c0 {7,B} {9,B} {26,S} +11 C u0 p0 c0 {8,B} {9,B} {27,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-40 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {25,S} +8 C u0 p0 c0 {6,B} {12,B} {26,S} +9 C u0 p0 c0 {6,B} {10,B} {29,S} +10 C u0 p0 c0 {9,B} {11,B} {27,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {8,B} {11,B} {30,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C11H13-28 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {16,S} +5 *3 C u0 p0 c0 {1,S} {11,D} {17,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {3,B} {8,B} {22,S} +8 C u0 p0 c0 {7,B} {10,B} {19,S} +9 C u0 p0 c0 {6,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 C u0 p0 c0 {5,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C12H15-42 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {12,D} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {3,S} {20,S} +7 C u0 p0 c0 {5,B} {11,B} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {25,S} +9 C u0 p0 c0 {10,B} {11,B} {21,S} +10 C u0 p0 c0 {8,B} {9,B} {22,S} +11 C u0 p0 c0 {7,B} {9,B} {23,S} +12 C u0 p0 c0 {4,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C15H15-8 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {16,S} +2 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +3 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 C u0 p0 c0 {1,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {2,S} {20,S} +6 C u0 p0 c0 {3,B} {10,B} {21,S} +7 C u0 p0 c0 {3,B} {12,B} {24,S} +8 C u0 p0 c0 {4,B} {14,B} {26,S} +9 C u0 p0 c0 {4,B} {15,B} {29,S} +10 C u0 p0 c0 {6,B} {11,B} {22,S} +11 C u0 p0 c0 {10,B} {12,B} {23,S} +12 C u0 p0 c0 {7,B} {11,B} {25,S} +13 C u0 p0 c0 {14,B} {15,B} {27,S} +14 C u0 p0 c0 {8,B} {13,B} {28,S} +15 C u0 p0 c0 {9,B} {13,B} {30,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {15,S} + +C10H12-4 +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {3,D} {4,S} {17,S} +6 C u0 p0 c0 {4,B} {10,B} {19,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {9,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {8,B} {20,S} +10 C u0 p0 c0 {6,B} {8,B} {22,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {10,S} + +C11H15-54 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {10,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {7,B} {9,B} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C12H17-49 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {27,S} +10 C u0 p0 c0 {11,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {8,B} {10,B} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} + +C13H19-31 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {30,S} +10 C u0 p0 c0 {8,B} {13,B} {32,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {11,B} {13,B} {29,S} +13 C u0 p0 c0 {10,B} {12,B} {31,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {10,S} + +C14H21-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {8,S} {28,S} {29,S} {30,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {2,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {13,B} {34,S} +11 C u0 p0 c0 {9,B} {14,B} {35,S} +12 C u0 p0 c0 {13,B} {14,B} {31,S} +13 C u0 p0 c0 {10,B} {12,B} {32,S} +14 C u0 p0 c0 {11,B} {12,B} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {11,S} + +C13H17-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {2,S} {13,D} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {24,S} +9 C u0 p0 c0 {6,B} {11,B} {28,S} +10 C u0 p0 c0 {8,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 C u0 p0 c0 {1,S} {14,D} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {29,S} +10 C u0 p0 c0 {7,B} {13,B} {30,S} +11 C u0 p0 c0 {9,B} {12,B} {27,S} +12 C u0 p0 c0 {11,B} {13,B} {28,S} +13 C u0 p0 c0 {10,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {10,B} {11,B} +9 C u0 p0 c0 {1,S} {15,D} {29,S} +10 C u0 p0 c0 {8,B} {14,B} {30,S} +11 C u0 p0 c0 {8,B} {12,B} {33,S} +12 C u0 p0 c0 {11,B} {13,B} {31,S} +13 C u0 p0 c0 {12,B} {14,B} {32,S} +14 C u0 p0 c0 {10,B} {13,B} {34,S} +15 C u0 p0 c0 {9,D} {35,S} {36,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C15H19-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {16,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 C u0 p0 c0 {2,S} {14,D} {24,S} +8 C u0 p0 c0 {2,S} {15,D} {25,S} +9 C u0 p0 c0 {6,B} {13,B} {26,S} +10 C u0 p0 c0 {6,B} {11,B} {27,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {11,B} {13,B} {29,S} +13 C u0 p0 c0 {9,B} {12,B} {30,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {2,S} {10,B} {11,B} +8 C u0 p0 c0 {1,S} {15,D} {27,S} +9 C u0 p0 c0 {1,S} {16,D} {28,S} +10 C u0 p0 c0 {7,B} {13,B} {29,S} +11 C u0 p0 c0 {7,B} {14,B} {33,S} +12 C u0 p0 c0 {13,B} {14,B} {30,S} +13 C u0 p0 c0 {10,B} {12,B} {31,S} +14 C u0 p0 c0 {11,B} {12,B} {32,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {9,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C17H19-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +3 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {5,S} {24,S} {25,S} {26,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {10,B} {11,B} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {27,S} +9 C u0 p0 c0 {7,B} {13,B} {28,S} +10 C u0 p0 c0 {6,B} {15,B} {32,S} +11 C u0 p0 c0 {6,B} {17,B} {35,S} +12 C u0 p0 c0 {8,B} {14,B} {29,S} +13 C u0 p0 c0 {9,B} {14,B} {30,S} +14 C u0 p0 c0 {12,B} {13,B} {31,S} +15 C u0 p0 c0 {10,B} {16,B} {33,S} +16 C u0 p0 c0 {15,B} {17,B} {34,S} +17 C u0 p0 c0 {11,B} {16,B} {36,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {17,S} + +C18H21-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {19,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {6,S} {27,S} {28,S} {29,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 C u0 p0 c0 {2,S} {11,B} {12,B} +9 C u0 p0 c0 {7,B} {13,B} {30,S} +10 C u0 p0 c0 {7,B} {15,B} {32,S} +11 C u0 p0 c0 {8,B} {18,B} {35,S} +12 C u0 p0 c0 {8,B} {17,B} {39,S} +13 C u0 p0 c0 {9,B} {14,B} {31,S} +14 C u0 p0 c0 {13,B} {15,B} {33,S} +15 C u0 p0 c0 {10,B} {14,B} {34,S} +16 C u0 p0 c0 {17,B} {18,B} {36,S} +17 C u0 p0 c0 {12,B} {16,B} {37,S} +18 C u0 p0 c0 {11,B} {16,B} {38,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {12,S} + +C19H23-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +6 C u0 p0 c0 {7,S} {30,S} {31,S} {32,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {12,B} {13,B} +9 C u0 p0 c0 {2,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {14,B} {34,S} +11 C u0 p0 c0 {9,B} {16,B} {37,S} +12 C u0 p0 c0 {8,B} {17,B} {39,S} +13 C u0 p0 c0 {8,B} {19,B} {42,S} +14 C u0 p0 c0 {10,B} {15,B} {33,S} +15 C u0 p0 c0 {14,B} {16,B} {35,S} +16 C u0 p0 c0 {11,B} {15,B} {36,S} +17 C u0 p0 c0 {12,B} {18,B} {38,S} +18 C u0 p0 c0 {17,B} {19,B} {40,S} +19 C u0 p0 c0 {13,B} {18,B} {41,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {12,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {19,S} +42 H u0 p0 c0 {13,S} + +C13H15-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {10,B} {23,S} +8 C u0 p0 c0 {6,B} {9,B} {24,S} +9 C u0 p0 c0 {8,B} {11,B} {25,S} +10 C u0 p0 c0 {7,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-41 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {13,S} {15,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {11,B} {26,S} +9 C u0 p0 c0 {7,B} {12,B} {28,S} +10 C u0 p0 c0 {11,B} {12,B} {27,S} +11 C u0 p0 c0 {8,B} {10,B} {29,S} +12 C u0 p0 c0 {9,B} {10,B} {30,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {13,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {30,S} +11 C u0 p0 c0 {10,B} {12,B} {31,S} +12 C u0 p0 c0 {11,B} {13,B} {32,S} +13 C u0 p0 c0 {9,B} {12,B} {33,S} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C12H15-43 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *3 C u0 p0 c0 {1,S} {12,D} {20,S} +7 C u0 p0 c0 {5,B} {10,B} {23,S} +8 C u0 p0 c0 {5,B} {9,B} {24,S} +9 C u0 p0 c0 {8,B} {11,B} {21,S} +10 C u0 p0 c0 {7,B} {11,B} {22,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-45 +multiplicity 2 +1 *1 C u0 p0 c0 {5,S} {6,S} {7,S} {14,S} +2 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *3 C u0 p0 c0 {1,S} {4,S} {13,D} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {11,B} {24,S} +9 C u0 p0 c0 {7,B} {10,B} {27,S} +10 C u0 p0 c0 {9,B} {12,B} {25,S} +11 C u0 p0 c0 {8,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C16H17-13 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {17,S} +2 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 C u0 p0 c0 {5,B} {11,B} {24,S} +8 C u0 p0 c0 {5,B} {13,B} {26,S} +9 C u0 p0 c0 {6,B} {15,B} {31,S} +10 C u0 p0 c0 {6,B} {16,B} {33,S} +11 C u0 p0 c0 {7,B} {12,B} {25,S} +12 C u0 p0 c0 {11,B} {13,B} {27,S} +13 C u0 p0 c0 {8,B} {12,B} {28,S} +14 C u0 p0 c0 {15,B} {16,B} {29,S} +15 C u0 p0 c0 {9,B} {14,B} {30,S} +16 C u0 p0 c0 {10,B} {14,B} {32,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {10,S} + +C11H13-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {10,S} {16,S} +5 C u0 p0 c0 {3,B} {7,B} {18,S} +6 C u0 p0 c0 {3,B} {8,B} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {19,S} +9 C u0 p0 c0 {7,B} {8,B} {20,S} +10 C u0 p0 c0 {4,S} {11,D} {22,S} +11 C u0 p0 c0 {10,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C12H15-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {11,S} {19,S} +6 C u0 p0 c0 {4,B} {8,B} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {25,S} +11 C u0 p0 c0 {5,S} {12,D} {20,S} +12 C u0 p0 c0 {11,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-46 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {12,S} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {6,S} {13,D} {23,S} +13 C u0 p0 c0 {12,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-33 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {13,S} {25,S} +8 C u0 p0 c0 {6,B} {10,B} {27,S} +9 C u0 p0 c0 {6,B} {11,B} {28,S} +10 C u0 p0 c0 {8,B} {12,B} {29,S} +11 C u0 p0 c0 {9,B} {12,B} {30,S} +12 C u0 p0 c0 {10,B} {11,B} {31,S} +13 C u0 p0 c0 {7,S} {14,D} {26,S} +14 C u0 p0 c0 {13,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C13H15-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {1,S} {11,S} {18,S} +5 C u0 p0 c0 {2,S} {12,D} {17,S} +6 C u0 p0 c0 {3,B} {8,B} {21,S} +7 C u0 p0 c0 {3,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {4,S} {13,D} {19,S} +12 C u0 p0 c0 {5,D} {25,S} {26,S} +13 C u0 p0 c0 {11,D} {27,S} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C14H17-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {2,S} {12,S} {20,S} +6 C u0 p0 c0 {1,S} {13,D} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {23,S} +8 C u0 p0 c0 {4,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {5,S} {14,D} {22,S} +13 C u0 p0 c0 {6,D} {30,S} {31,S} +14 C u0 p0 c0 {12,D} {28,S} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} + +C15H19-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {14,D} {23,S} +7 *2 C u1 p0 c0 {2,S} {13,S} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {25,S} +9 C u0 p0 c0 {5,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {7,S} {15,D} {28,S} +14 C u0 p0 c0 {6,D} {31,S} {32,S} +15 C u0 p0 c0 {13,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C15H17-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} +3 C u0 p0 c0 {1,S} {7,B} {8,B} +4 *2 C u1 p0 c0 {1,S} {12,S} {20,S} +5 C u0 p0 c0 {2,S} {13,D} {18,S} +6 C u0 p0 c0 {2,S} {14,D} {19,S} +7 C u0 p0 c0 {3,B} {11,B} {21,S} +8 C u0 p0 c0 {3,B} {10,B} {25,S} +9 C u0 p0 c0 {10,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {7,B} {9,B} {26,S} +12 C u0 p0 c0 {4,S} {15,D} {22,S} +13 C u0 p0 c0 {5,D} {27,S} {28,S} +14 C u0 p0 c0 {6,D} {29,S} {30,S} +15 C u0 p0 c0 {12,D} {31,S} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {15,S} + +C16H19-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {8,B} {9,B} +5 C u0 p0 c0 {1,S} {14,D} {22,S} +6 C u0 p0 c0 {1,S} {15,D} {23,S} +7 *2 C u1 p0 c0 {2,S} {13,S} {21,S} +8 C u0 p0 c0 {4,B} {10,B} {25,S} +9 C u0 p0 c0 {4,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {7,S} {16,D} {24,S} +14 C u0 p0 c0 {5,D} {32,S} {33,S} +15 C u0 p0 c0 {6,D} {34,S} {35,S} +16 C u0 p0 c0 {13,D} {30,S} {31,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {16,S} +31 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} + +C17H17-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 C u0 p0 c0 {2,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {16,S} {21,S} +6 C u0 p0 c0 {3,B} {10,B} {23,S} +7 C u0 p0 c0 {3,B} {11,B} {24,S} +8 C u0 p0 c0 {4,B} {14,B} {28,S} +9 C u0 p0 c0 {4,B} {15,B} {32,S} +10 C u0 p0 c0 {6,B} {12,B} {25,S} +11 C u0 p0 c0 {7,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {14,B} {15,B} {29,S} +14 C u0 p0 c0 {8,B} {13,B} {30,S} +15 C u0 p0 c0 {9,B} {13,B} {31,S} +16 C u0 p0 c0 {5,S} {17,D} {22,S} +17 C u0 p0 c0 {16,D} {33,S} {34,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {16,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {17,S} + +C18H19-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {19,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {9,B} {10,B} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {17,S} {24,S} +7 C u0 p0 c0 {5,B} {11,B} {26,S} +8 C u0 p0 c0 {5,B} {12,B} {27,S} +9 C u0 p0 c0 {4,B} {15,B} {32,S} +10 C u0 p0 c0 {4,B} {14,B} {35,S} +11 C u0 p0 c0 {7,B} {13,B} {28,S} +12 C u0 p0 c0 {8,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {10,B} {16,B} {31,S} +15 C u0 p0 c0 {9,B} {16,B} {33,S} +16 C u0 p0 c0 {14,B} {15,B} {34,S} +17 C u0 p0 c0 {6,S} {18,D} {25,S} +18 C u0 p0 c0 {17,D} {36,S} {37,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {17,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {18,S} + +C19H21-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {1,S} {10,B} {11,B} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {18,S} {27,S} +8 C u0 p0 c0 {6,B} {12,B} {29,S} +9 C u0 p0 c0 {6,B} {13,B} {30,S} +10 C u0 p0 c0 {5,B} {17,B} {35,S} +11 C u0 p0 c0 {5,B} {15,B} {38,S} +12 C u0 p0 c0 {8,B} {14,B} {31,S} +13 C u0 p0 c0 {9,B} {14,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {33,S} +15 C u0 p0 c0 {11,B} {16,B} {34,S} +16 C u0 p0 c0 {15,B} {17,B} {36,S} +17 C u0 p0 c0 {10,B} {16,B} {37,S} +18 C u0 p0 c0 {7,S} {19,D} {28,S} +19 C u0 p0 c0 {18,D} {39,S} {40,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {18,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {11,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {19,S} + +C13H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {10,S} {17,S} +5 C u0 p0 c0 {3,B} {7,B} {18,S} +6 C u0 p0 c0 {3,B} {9,B} {23,S} +7 C u0 p0 c0 {5,B} {8,B} {19,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {6,B} {8,B} {21,S} +10 C u0 p0 c0 {4,S} {11,D} {22,S} +11 C u0 p0 c0 {10,D} {24,S} {25,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C14H15-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {13,S} {15,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {11,S} {20,S} +6 C u0 p0 c0 {4,B} {9,B} {22,S} +7 C u0 p0 c0 {4,B} {10,B} {23,S} +8 C u0 p0 c0 {9,B} {10,B} {24,S} +9 C u0 p0 c0 {6,B} {8,B} {25,S} +10 C u0 p0 c0 {7,B} {8,B} {26,S} +11 C u0 p0 c0 {5,S} {12,D} {21,S} +12 C u0 p0 c0 {11,D} {27,S} {28,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {12,S} {23,S} +7 C u0 p0 c0 {5,B} {10,B} {28,S} +8 C u0 p0 c0 {5,B} {11,B} {29,S} +9 C u0 p0 c0 {10,B} {11,B} {25,S} +10 C u0 p0 c0 {7,B} {9,B} {26,S} +11 C u0 p0 c0 {8,B} {9,B} {27,S} +12 C u0 p0 c0 {6,S} {13,D} {24,S} +13 C u0 p0 c0 {12,D} {30,S} {31,S} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C12H13-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 *2 C u1 p0 c0 {1,S} {10,S} {15,S} +4 *3 C u0 p0 c0 {1,S} {11,D} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {18,S} +6 C u0 p0 c0 {2,B} {9,B} {20,S} +7 C u0 p0 c0 {8,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {6,B} {7,B} {21,S} +10 C u0 p0 c0 {3,S} {12,D} {19,S} +11 C u0 p0 c0 {4,D} {22,S} {23,S} +12 C u0 p0 c0 {10,D} {24,S} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} + +C13H15-36 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {14,S} +2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {12,D} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {11,S} {18,S} +6 C u0 p0 c0 {4,B} {10,B} {19,S} +7 C u0 p0 c0 {4,B} {8,B} {20,S} +8 C u0 p0 c0 {7,B} {9,B} {22,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {6,B} {9,B} {24,S} +11 C u0 p0 c0 {5,S} {13,D} {21,S} +12 C u0 p0 c0 {3,D} {25,S} {26,S} +13 C u0 p0 c0 {11,D} {27,S} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C16H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {17,S} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +4 *2 C u1 p0 c0 {1,S} {15,S} {18,S} +5 C u0 p0 c0 {2,B} {9,B} {20,S} +6 C u0 p0 c0 {2,B} {10,B} {21,S} +7 C u0 p0 c0 {3,B} {14,B} {28,S} +8 C u0 p0 c0 {3,B} {13,B} {29,S} +9 C u0 p0 c0 {5,B} {11,B} {22,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {24,S} +12 C u0 p0 c0 {13,B} {14,B} {27,S} +13 C u0 p0 c0 {8,B} {12,B} {25,S} +14 C u0 p0 c0 {7,B} {12,B} {26,S} +15 C u0 p0 c0 {4,S} {16,D} {19,S} +16 C u0 p0 c0 {15,D} {30,S} {31,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {15,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {16,S} +31 H u0 p0 c0 {16,S} + +C11H12-3 +1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {2,D} {3,S} {15,S} +5 C u0 p0 c0 {3,B} {9,B} {20,S} +6 C u0 p0 c0 {3,B} {10,B} {21,S} +7 C u0 p0 c0 {2,S} {11,D} {18,S} +8 C u0 p0 c0 {9,B} {10,B} {16,S} +9 C u0 p0 c0 {5,B} {8,B} {17,S} +10 C u0 p0 c0 {6,B} {8,B} {19,S} +11 C u0 p0 c0 {7,D} {22,S} {23,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} + +C12H15-45 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {10,B} {24,S} +7 C u0 p0 c0 {5,B} {11,B} {25,S} +8 C u0 p0 c0 {4,S} {12,D} {22,S} +9 C u0 p0 c0 {10,B} {11,B} {20,S} +10 C u0 p0 c0 {6,B} {9,B} {21,S} +11 C u0 p0 c0 {7,B} {9,B} {23,S} +12 C u0 p0 c0 {8,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-47 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {10,B} {24,S} +8 C u0 p0 c0 {6,B} {11,B} {25,S} +9 C u0 p0 c0 {5,S} {13,D} {23,S} +10 C u0 p0 c0 {7,B} {12,B} {26,S} +11 C u0 p0 c0 {8,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {9,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {11,B} {27,S} +9 C u0 p0 c0 {7,B} {12,B} {28,S} +10 C u0 p0 c0 {6,S} {14,D} {26,S} +11 C u0 p0 c0 {8,B} {13,B} {29,S} +12 C u0 p0 c0 {9,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {10,D} {32,S} {33,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {11,S} +8 C u0 p0 c0 {2,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {12,B} {30,S} +10 C u0 p0 c0 {8,B} {13,B} {31,S} +11 C u0 p0 c0 {7,S} {15,D} {29,S} +12 C u0 p0 c0 {9,B} {14,B} {32,S} +13 C u0 p0 c0 {10,B} {14,B} {33,S} +14 C u0 p0 c0 {12,B} {13,B} {34,S} +15 C u0 p0 c0 {11,D} {35,S} {36,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C14H17-43 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {2,S} {13,D} {21,S} +7 C u0 p0 c0 {5,B} {10,B} {24,S} +8 C u0 p0 c0 {5,B} {11,B} {27,S} +9 C u0 p0 c0 {4,S} {14,D} {25,S} +10 C u0 p0 c0 {7,B} {12,B} {22,S} +11 C u0 p0 c0 {8,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {9,D} {30,S} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {14,D} {24,S} +8 C u0 p0 c0 {6,B} {12,B} {29,S} +9 C u0 p0 c0 {6,B} {13,B} {30,S} +10 C u0 p0 c0 {5,S} {15,D} {28,S} +11 C u0 p0 c0 {12,B} {13,B} {25,S} +12 C u0 p0 c0 {8,B} {11,B} {26,S} +13 C u0 p0 c0 {9,B} {11,B} {27,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {10,D} {33,S} {34,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {11,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 C u0 p0 c0 {1,S} {15,D} {27,S} +9 C u0 p0 c0 {7,B} {13,B} {31,S} +10 C u0 p0 c0 {7,B} {12,B} {32,S} +11 C u0 p0 c0 {6,S} {16,D} {28,S} +12 C u0 p0 c0 {10,B} {14,B} {29,S} +13 C u0 p0 c0 {9,B} {14,B} {30,S} +14 C u0 p0 c0 {12,B} {13,B} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {11,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C16H19-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {17,S} +3 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {2,S} {14,D} {22,S} +7 C u0 p0 c0 {2,S} {15,D} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {24,S} +9 C u0 p0 c0 {5,B} {12,B} {27,S} +10 C u0 p0 c0 {4,S} {16,D} {26,S} +11 C u0 p0 c0 {8,B} {13,B} {25,S} +12 C u0 p0 c0 {9,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {6,D} {30,S} {31,S} +15 C u0 p0 c0 {7,D} {32,S} {33,S} +16 C u0 p0 c0 {10,D} {34,S} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} + +C17H21-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {11,S} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 C u0 p0 c0 {1,S} {15,D} {25,S} +8 C u0 p0 c0 {1,S} {16,D} {26,S} +9 C u0 p0 c0 {6,B} {14,B} {27,S} +10 C u0 p0 c0 {6,B} {12,B} {31,S} +11 C u0 p0 c0 {5,S} {17,D} {30,S} +12 C u0 p0 c0 {10,B} {13,B} {28,S} +13 C u0 p0 c0 {12,B} {14,B} {29,S} +14 C u0 p0 c0 {9,B} {13,B} {32,S} +15 C u0 p0 c0 {7,D} {33,S} {34,S} +16 C u0 p0 c0 {8,D} {35,S} {36,S} +17 C u0 p0 c0 {11,D} {37,S} {38,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {17,S} + +C18H19-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {19,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +3 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 C u0 p0 c0 {5,B} {12,B} {26,S} +8 C u0 p0 c0 {5,B} {13,B} {27,S} +9 C u0 p0 c0 {6,B} {17,B} {31,S} +10 C u0 p0 c0 {6,B} {16,B} {33,S} +11 C u0 p0 c0 {4,S} {18,D} {25,S} +12 C u0 p0 c0 {7,B} {14,B} {28,S} +13 C u0 p0 c0 {8,B} {14,B} {29,S} +14 C u0 p0 c0 {12,B} {13,B} {30,S} +15 C u0 p0 c0 {16,B} {17,B} {32,S} +16 C u0 p0 c0 {10,B} {15,B} {34,S} +17 C u0 p0 c0 {9,B} {15,B} {35,S} +18 C u0 p0 c0 {11,D} {36,S} {37,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {18,S} + +C19H21-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {20,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {5,S} {25,S} {26,S} {27,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {12,S} +6 C u0 p0 c0 {1,S} {10,B} {11,B} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {13,B} {29,S} +9 C u0 p0 c0 {7,B} {14,B} {30,S} +10 C u0 p0 c0 {6,B} {17,B} {35,S} +11 C u0 p0 c0 {6,B} {16,B} {36,S} +12 C u0 p0 c0 {5,S} {19,D} {28,S} +13 C u0 p0 c0 {8,B} {15,B} {31,S} +14 C u0 p0 c0 {9,B} {15,B} {32,S} +15 C u0 p0 c0 {13,B} {14,B} {33,S} +16 C u0 p0 c0 {11,B} {18,B} {34,S} +17 C u0 p0 c0 {10,B} {18,B} {37,S} +18 C u0 p0 c0 {16,B} {17,B} {38,S} +19 C u0 p0 c0 {12,D} {39,S} {40,S} +20 H u0 p0 c0 {1,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {19,S} + +C20H23-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {6,S} {28,S} {29,S} {30,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {13,S} +7 C u0 p0 c0 {1,S} {11,B} {12,B} +8 C u0 p0 c0 {2,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {14,B} {32,S} +10 C u0 p0 c0 {8,B} {15,B} {33,S} +11 C u0 p0 c0 {7,B} {18,B} {37,S} +12 C u0 p0 c0 {7,B} {17,B} {39,S} +13 C u0 p0 c0 {6,S} {20,D} {31,S} +14 C u0 p0 c0 {9,B} {16,B} {34,S} +15 C u0 p0 c0 {10,B} {16,B} {35,S} +16 C u0 p0 c0 {14,B} {15,B} {36,S} +17 C u0 p0 c0 {12,B} {19,B} {38,S} +18 C u0 p0 c0 {11,B} {19,B} {40,S} +19 C u0 p0 c0 {17,B} {18,B} {41,S} +20 C u0 p0 c0 {13,D} {42,S} {43,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {12,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {19,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {20,S} + +C14H15-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {22,S} +7 C u0 p0 c0 {5,B} {11,B} {23,S} +8 C u0 p0 c0 {4,S} {12,D} {24,S} +9 C u0 p0 c0 {6,B} {10,B} {21,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {7,B} {10,B} {26,S} +12 C u0 p0 c0 {8,D} {27,S} {28,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {16,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {12,B} {26,S} +8 C u0 p0 c0 {6,B} {10,B} {27,S} +9 C u0 p0 c0 {5,S} {13,D} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {7,B} {11,B} {29,S} +13 C u0 p0 c0 {9,D} {30,S} {31,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {30,S} +9 C u0 p0 c0 {7,B} {13,B} {32,S} +10 C u0 p0 c0 {6,S} {14,D} {27,S} +11 C u0 p0 c0 {12,B} {13,B} {28,S} +12 C u0 p0 c0 {8,B} {11,B} {29,S} +13 C u0 p0 c0 {9,B} {11,B} {31,S} +14 C u0 p0 c0 {10,D} {33,S} {34,S} +15 C u0 p0 c0 {1,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C13H15-37 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {14,S} +2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {8,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *3 C u0 p0 c0 {1,S} {12,D} {18,S} +6 C u0 p0 c0 {4,B} {11,B} {22,S} +7 C u0 p0 c0 {4,B} {10,B} {24,S} +8 C u0 p0 c0 {3,S} {13,D} {23,S} +9 C u0 p0 c0 {10,B} {11,B} {19,S} +10 C u0 p0 c0 {7,B} {9,B} {20,S} +11 C u0 p0 c0 {6,B} {9,B} {21,S} +12 C u0 p0 c0 {5,D} {25,S} {26,S} +13 C u0 p0 c0 {8,D} {27,S} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C14H17-44 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {15,S} +2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +5 *3 C u0 p0 c0 {1,S} {2,S} {13,D} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {24,S} +8 C u0 p0 c0 {6,B} {12,B} {27,S} +9 C u0 p0 c0 {4,S} {14,D} {25,S} +10 C u0 p0 c0 {11,B} {12,B} {22,S} +11 C u0 p0 c0 {7,B} {10,B} {23,S} +12 C u0 p0 c0 {8,B} {10,B} {26,S} +13 C u0 p0 c0 {5,D} {28,S} {29,S} +14 C u0 p0 c0 {9,D} {30,S} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C17H17-5 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {18,S} +2 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *3 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {4,B} {11,B} {23,S} +7 C u0 p0 c0 {4,B} {12,B} {24,S} +8 C u0 p0 c0 {5,B} {16,B} {31,S} +9 C u0 p0 c0 {5,B} {15,B} {32,S} +10 C u0 p0 c0 {3,S} {17,D} {22,S} +11 C u0 p0 c0 {6,B} {13,B} {25,S} +12 C u0 p0 c0 {7,B} {13,B} {26,S} +13 C u0 p0 c0 {11,B} {12,B} {27,S} +14 C u0 p0 c0 {15,B} {16,B} {29,S} +15 C u0 p0 c0 {9,B} {14,B} {28,S} +16 C u0 p0 c0 {8,B} {14,B} {30,S} +17 C u0 p0 c0 {10,D} {33,S} {34,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {15,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {16,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {17,S} + +C12H12-2 +1 *2 C u0 p0 c0 {3,D} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,D} {2,S} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {15,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {1,S} {12,D} {14,S} +7 C u0 p0 c0 {1,S} {11,D} {17,S} +8 C u0 p0 c0 {4,B} {10,B} {18,S} +9 C u0 p0 c0 {5,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {20,S} +11 C u0 p0 c0 {7,D} {21,S} {22,S} +12 C u0 p0 c0 {6,D} {23,S} {24,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {12,S} + +C13H15-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {9,B} {19,S} +6 C u0 p0 c0 {4,B} {10,B} {20,S} +7 C u0 p0 c0 {3,S} {13,D} {18,S} +8 C u0 p0 c0 {3,S} {12,D} {21,S} +9 C u0 p0 c0 {5,B} {11,B} {22,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {24,S} +12 C u0 p0 c0 {8,D} {25,S} {26,S} +13 C u0 p0 c0 {7,D} {27,S} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C14H17-45 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {10,B} {23,S} +7 C u0 p0 c0 {5,B} {11,B} {24,S} +8 C u0 p0 c0 {4,S} {13,D} {21,S} +9 C u0 p0 c0 {4,S} {14,D} {22,S} +10 C u0 p0 c0 {6,B} {12,B} {25,S} +11 C u0 p0 c0 {7,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {8,D} {28,S} {29,S} +14 C u0 p0 c0 {9,D} {30,S} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-37 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {26,S} +8 C u0 p0 c0 {6,B} {12,B} {27,S} +9 C u0 p0 c0 {5,S} {14,D} {24,S} +10 C u0 p0 c0 {5,S} {15,D} {25,S} +11 C u0 p0 c0 {7,B} {13,B} {28,S} +12 C u0 p0 c0 {8,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {9,D} {31,S} {32,S} +15 C u0 p0 c0 {10,D} {33,S} {34,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {2,S} {10,S} {11,S} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {29,S} +9 C u0 p0 c0 {7,B} {13,B} {30,S} +10 C u0 p0 c0 {6,S} {15,D} {27,S} +11 C u0 p0 c0 {6,S} {16,D} {28,S} +12 C u0 p0 c0 {8,B} {14,B} {31,S} +13 C u0 p0 c0 {9,B} {14,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {33,S} +15 C u0 p0 c0 {10,D} {34,S} {35,S} +16 C u0 p0 c0 {11,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C15H17-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +3 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 C u0 p0 c0 {2,S} {13,D} {19,S} +6 C u0 p0 c0 {4,B} {10,B} {23,S} +7 C u0 p0 c0 {4,B} {12,B} {25,S} +8 C u0 p0 c0 {3,S} {15,D} {22,S} +9 C u0 p0 c0 {3,S} {14,D} {24,S} +10 C u0 p0 c0 {6,B} {11,B} {20,S} +11 C u0 p0 c0 {10,B} {12,B} {21,S} +12 C u0 p0 c0 {7,B} {11,B} {26,S} +13 C u0 p0 c0 {5,D} {27,S} {28,S} +14 C u0 p0 c0 {9,D} {29,S} {30,S} +15 C u0 p0 c0 {8,D} {31,S} {32,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {15,S} + +C16H19-21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {17,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 C u0 p0 c0 {1,S} {14,D} {22,S} +7 C u0 p0 c0 {5,B} {11,B} {25,S} +8 C u0 p0 c0 {5,B} {12,B} {26,S} +9 C u0 p0 c0 {4,S} {15,D} {23,S} +10 C u0 p0 c0 {4,S} {16,D} {24,S} +11 C u0 p0 c0 {7,B} {13,B} {27,S} +12 C u0 p0 c0 {8,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {6,D} {34,S} {35,S} +15 C u0 p0 c0 {9,D} {30,S} {31,S} +16 C u0 p0 c0 {10,D} {32,S} {33,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {14,S} + +C17H21-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {2,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {15,D} {25,S} +8 C u0 p0 c0 {6,B} {12,B} {28,S} +9 C u0 p0 c0 {6,B} {13,B} {29,S} +10 C u0 p0 c0 {5,S} {16,D} {26,S} +11 C u0 p0 c0 {5,S} {17,D} {27,S} +12 C u0 p0 c0 {8,B} {14,B} {30,S} +13 C u0 p0 c0 {9,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {7,D} {37,S} {38,S} +16 C u0 p0 c0 {10,D} {33,S} {34,S} +17 C u0 p0 c0 {11,D} {35,S} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {15,S} + +C17H19-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {19,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {2,S} {15,D} {20,S} +6 C u0 p0 c0 {2,S} {14,D} {21,S} +7 C u0 p0 c0 {4,B} {11,B} {24,S} +8 C u0 p0 c0 {4,B} {12,B} {25,S} +9 C u0 p0 c0 {3,S} {16,D} {22,S} +10 C u0 p0 c0 {3,S} {17,D} {23,S} +11 C u0 p0 c0 {7,B} {13,B} {26,S} +12 C u0 p0 c0 {8,B} {13,B} {27,S} +13 C u0 p0 c0 {11,B} {12,B} {28,S} +14 C u0 p0 c0 {6,D} {33,S} {34,S} +15 C u0 p0 c0 {5,D} {35,S} {36,S} +16 C u0 p0 c0 {9,D} {29,S} {30,S} +17 C u0 p0 c0 {10,D} {31,S} {32,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {16,S} +30 H u0 p0 c0 {16,S} +31 H u0 p0 c0 {17,S} +32 H u0 p0 c0 {17,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C18H21-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 *2 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {15,D} {23,S} +7 C u0 p0 c0 {1,S} {16,D} {24,S} +8 C u0 p0 c0 {5,B} {13,B} {25,S} +9 C u0 p0 c0 {5,B} {14,B} {27,S} +10 C u0 p0 c0 {4,S} {17,D} {30,S} +11 C u0 p0 c0 {4,S} {18,D} {31,S} +12 C u0 p0 c0 {13,B} {14,B} {26,S} +13 C u0 p0 c0 {8,B} {12,B} {28,S} +14 C u0 p0 c0 {9,B} {12,B} {29,S} +15 C u0 p0 c0 {6,D} {32,S} {33,S} +16 C u0 p0 c0 {7,D} {34,S} {35,S} +17 C u0 p0 c0 {10,D} {36,S} {37,S} +18 C u0 p0 c0 {11,D} {38,S} {39,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {18,S} + +C19H19-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {20,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {21,S} {22,S} +3 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {4,B} {12,B} {25,S} +7 C u0 p0 c0 {4,B} {13,B} {26,S} +8 C u0 p0 c0 {5,B} {15,B} {31,S} +9 C u0 p0 c0 {5,B} {17,B} {32,S} +10 C u0 p0 c0 {3,S} {18,D} {23,S} +11 C u0 p0 c0 {3,S} {19,D} {24,S} +12 C u0 p0 c0 {6,B} {14,B} {27,S} +13 C u0 p0 c0 {7,B} {14,B} {28,S} +14 C u0 p0 c0 {12,B} {13,B} {29,S} +15 C u0 p0 c0 {8,B} {16,B} {30,S} +16 C u0 p0 c0 {15,B} {17,B} {33,S} +17 C u0 p0 c0 {9,B} {16,B} {34,S} +18 C u0 p0 c0 {10,D} {35,S} {36,S} +19 C u0 p0 c0 {11,D} {37,S} {38,S} +20 H u0 p0 c0 {1,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {17,S} +35 H u0 p0 c0 {18,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {19,S} +38 H u0 p0 c0 {19,S} + +C20H21-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {21,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {22,S} +3 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +4 C u0 p0 c0 {1,S} {9,B} {10,B} +5 *2 C u1 p0 c0 {2,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {13,B} {28,S} +8 C u0 p0 c0 {6,B} {14,B} {29,S} +9 C u0 p0 c0 {4,B} {18,B} {36,S} +10 C u0 p0 c0 {4,B} {17,B} {37,S} +11 C u0 p0 c0 {5,S} {19,D} {26,S} +12 C u0 p0 c0 {5,S} {20,D} {27,S} +13 C u0 p0 c0 {7,B} {15,B} {30,S} +14 C u0 p0 c0 {8,B} {15,B} {31,S} +15 C u0 p0 c0 {13,B} {14,B} {32,S} +16 C u0 p0 c0 {17,B} {18,B} {33,S} +17 C u0 p0 c0 {10,B} {16,B} {34,S} +18 C u0 p0 c0 {9,B} {16,B} {35,S} +19 C u0 p0 c0 {11,D} {38,S} {39,S} +20 C u0 p0 c0 {12,D} {40,S} {41,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {17,S} +35 H u0 p0 c0 {18,S} +36 H u0 p0 c0 {9,S} +37 H u0 p0 c0 {10,S} +38 H u0 p0 c0 {19,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {20,S} +41 H u0 p0 c0 {20,S} + +C21H23-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {22,S} +3 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +4 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +5 C u0 p0 c0 {1,S} {10,B} {11,B} +6 *2 C u1 p0 c0 {2,S} {12,S} {13,S} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {14,B} {31,S} +9 C u0 p0 c0 {7,B} {15,B} {32,S} +10 C u0 p0 c0 {5,B} {18,B} {39,S} +11 C u0 p0 c0 {5,B} {17,B} {40,S} +12 C u0 p0 c0 {6,S} {20,D} {29,S} +13 C u0 p0 c0 {6,S} {21,D} {30,S} +14 C u0 p0 c0 {8,B} {16,B} {33,S} +15 C u0 p0 c0 {9,B} {16,B} {34,S} +16 C u0 p0 c0 {14,B} {15,B} {35,S} +17 C u0 p0 c0 {11,B} {19,B} {36,S} +18 C u0 p0 c0 {10,B} {19,B} {37,S} +19 C u0 p0 c0 {17,B} {18,B} {38,S} +20 C u0 p0 c0 {12,D} {41,S} {42,S} +21 C u0 p0 c0 {13,D} {43,S} {44,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {19,S} +39 H u0 p0 c0 {10,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {20,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {21,S} +44 H u0 p0 c0 {21,S} + +C15H15-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {14,S} {17,S} {18,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {11,B} {24,S} +6 C u0 p0 c0 {4,B} {10,B} {25,S} +7 C u0 p0 c0 {3,S} {13,D} {19,S} +8 C u0 p0 c0 {3,S} {12,D} {23,S} +9 C u0 p0 c0 {10,B} {11,B} {20,S} +10 C u0 p0 c0 {6,B} {9,B} {21,S} +11 C u0 p0 c0 {5,B} {9,B} {22,S} +12 C u0 p0 c0 {8,D} {26,S} {27,S} +13 C u0 p0 c0 {7,D} {28,S} {29,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {30,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {15,S} + +C16H17-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {17,S} +3 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {11,B} {22,S} +7 C u0 p0 c0 {5,B} {12,B} {24,S} +8 C u0 p0 c0 {4,S} {14,D} {23,S} +9 C u0 p0 c0 {4,S} {13,D} {25,S} +10 C u0 p0 c0 {11,B} {12,B} {26,S} +11 C u0 p0 c0 {6,B} {10,B} {27,S} +12 C u0 p0 c0 {7,B} {10,B} {28,S} +13 C u0 p0 c0 {9,D} {29,S} {30,S} +14 C u0 p0 c0 {8,D} {31,S} {32,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} + +C17H19-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {12,B} {30,S} +8 C u0 p0 c0 {6,B} {13,B} {31,S} +9 C u0 p0 c0 {5,S} {14,D} {27,S} +10 C u0 p0 c0 {5,S} {15,D} {29,S} +11 C u0 p0 c0 {12,B} {13,B} {25,S} +12 C u0 p0 c0 {7,B} {11,B} {26,S} +13 C u0 p0 c0 {8,B} {11,B} {28,S} +14 C u0 p0 c0 {9,D} {32,S} {33,S} +15 C u0 p0 c0 {10,D} {34,S} {35,S} +16 C u0 p0 c0 {1,S} {17,T} +17 C u0 p0 c0 {16,T} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} + +C14H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *3 C u0 p0 c0 {1,S} {12,D} {16,S} +5 C u0 p0 c0 {3,B} {10,B} {19,S} +6 C u0 p0 c0 {3,B} {11,B} {23,S} +7 C u0 p0 c0 {2,S} {14,D} {20,S} +8 C u0 p0 c0 {2,S} {13,D} {21,S} +9 C u0 p0 c0 {10,B} {11,B} {17,S} +10 C u0 p0 c0 {5,B} {9,B} {18,S} +11 C u0 p0 c0 {6,B} {9,B} {22,S} +12 C u0 p0 c0 {4,D} {24,S} {25,S} +13 C u0 p0 c0 {8,D} {26,S} {27,S} +14 C u0 p0 c0 {7,D} {28,S} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {14,S} + +C15H17-22 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {16,S} +2 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {13,D} +4 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {12,B} {23,S} +7 C u0 p0 c0 {5,B} {10,B} {25,S} +8 C u0 p0 c0 {4,S} {15,D} {21,S} +9 C u0 p0 c0 {4,S} {14,D} {24,S} +10 C u0 p0 c0 {7,B} {11,B} {20,S} +11 C u0 p0 c0 {10,B} {12,B} {22,S} +12 C u0 p0 c0 {6,B} {11,B} {26,S} +13 C u0 p0 c0 {3,D} {27,S} {28,S} +14 C u0 p0 c0 {9,D} {29,S} {30,S} +15 C u0 p0 c0 {8,D} {31,S} {32,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {15,S} + +C18H17-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {19,S} +2 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {3,B} {11,B} {22,S} +6 C u0 p0 c0 {3,B} {12,B} {23,S} +7 C u0 p0 c0 {4,B} {15,B} {30,S} +8 C u0 p0 c0 {4,B} {16,B} {31,S} +9 C u0 p0 c0 {2,S} {17,D} {20,S} +10 C u0 p0 c0 {2,S} {18,D} {21,S} +11 C u0 p0 c0 {5,B} {13,B} {24,S} +12 C u0 p0 c0 {6,B} {13,B} {25,S} +13 C u0 p0 c0 {11,B} {12,B} {26,S} +14 C u0 p0 c0 {15,B} {16,B} {27,S} +15 C u0 p0 c0 {7,B} {14,B} {28,S} +16 C u0 p0 c0 {8,B} {14,B} {29,S} +17 C u0 p0 c0 {9,D} {32,S} {33,S} +18 C u0 p0 c0 {10,D} {34,S} {35,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {15,S} +29 H u0 p0 c0 {16,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {17,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {18,S} +35 H u0 p0 c0 {18,S} + +C14H12 +1 C u0 p0 c0 {4,S} {5,B} {6,B} +2 C u0 p0 c0 {3,S} {7,B} {8,B} +3 *1 C u0 p0 c0 {2,S} {4,D} {15,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {16,S} +5 C u0 p0 c0 {1,B} {9,B} {19,S} +6 C u0 p0 c0 {1,B} {13,B} {20,S} +7 C u0 p0 c0 {2,B} {11,B} {22,S} +8 C u0 p0 c0 {2,B} {14,B} {23,S} +9 C u0 p0 c0 {5,B} {12,B} {17,S} +10 C u0 p0 c0 {11,B} {14,B} {18,S} +11 C u0 p0 c0 {7,B} {10,B} {21,S} +12 C u0 p0 c0 {9,B} {13,B} {24,S} +13 C u0 p0 c0 {6,B} {12,B} {25,S} +14 C u0 p0 c0 {8,B} {10,B} {26,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} + +C15H15-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {20,S} +6 C u0 p0 c0 {3,B} {12,B} {26,S} +7 C u0 p0 c0 {3,B} {15,B} {27,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {4,B} {14,B} {24,S} +10 C u0 p0 c0 {8,B} {13,B} {21,S} +11 C u0 p0 c0 {12,B} {15,B} {22,S} +12 C u0 p0 c0 {6,B} {11,B} {25,S} +13 C u0 p0 c0 {10,B} {14,B} {28,S} +14 C u0 p0 c0 {9,B} {13,B} {29,S} +15 C u0 p0 c0 {7,B} {11,B} {30,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} + +C16H17-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {18,S} {19,S} +3 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {23,S} +7 C u0 p0 c0 {4,B} {13,B} {29,S} +8 C u0 p0 c0 {4,B} {11,B} {30,S} +9 C u0 p0 c0 {5,B} {16,B} {27,S} +10 C u0 p0 c0 {5,B} {12,B} {31,S} +11 C u0 p0 c0 {8,B} {14,B} {24,S} +12 C u0 p0 c0 {10,B} {15,B} {25,S} +13 C u0 p0 c0 {7,B} {14,B} {26,S} +14 C u0 p0 c0 {11,B} {13,B} {28,S} +15 C u0 p0 c0 {12,B} {16,B} {32,S} +16 C u0 p0 c0 {9,B} {15,B} {33,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} + +C17H19-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {18,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {7,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {26,S} +8 C u0 p0 c0 {5,B} {12,B} {29,S} +9 C u0 p0 c0 {5,B} {14,B} {31,S} +10 C u0 p0 c0 {6,B} {15,B} {32,S} +11 C u0 p0 c0 {6,B} {16,B} {33,S} +12 C u0 p0 c0 {8,B} {13,B} {27,S} +13 C u0 p0 c0 {12,B} {14,B} {28,S} +14 C u0 p0 c0 {9,B} {13,B} {30,S} +15 C u0 p0 c0 {10,B} {17,B} {34,S} +16 C u0 p0 c0 {11,B} {17,B} {35,S} +17 C u0 p0 c0 {15,B} {16,B} {36,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} + +C18H21-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 C u0 p0 c0 {8,S} {11,B} {12,B} +8 *2 C u1 p0 c0 {2,S} {7,S} {29,S} +9 C u0 p0 c0 {6,B} {13,B} {32,S} +10 C u0 p0 c0 {6,B} {15,B} {34,S} +11 C u0 p0 c0 {7,B} {16,B} {35,S} +12 C u0 p0 c0 {7,B} {17,B} {36,S} +13 C u0 p0 c0 {9,B} {14,B} {30,S} +14 C u0 p0 c0 {13,B} {15,B} {31,S} +15 C u0 p0 c0 {10,B} {14,B} {33,S} +16 C u0 p0 c0 {11,B} {18,B} {37,S} +17 C u0 p0 c0 {12,B} {18,B} {38,S} +18 C u0 p0 c0 {16,B} {17,B} {39,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {12,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {18,S} + +C17H17-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {7,B} {8,B} +4 C u0 p0 c0 {5,S} {9,B} {10,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {22,S} +6 C u0 p0 c0 {2,S} {17,D} {21,S} +7 C u0 p0 c0 {3,B} {13,B} {23,S} +8 C u0 p0 c0 {3,B} {12,B} {26,S} +9 C u0 p0 c0 {4,B} {11,B} {25,S} +10 C u0 p0 c0 {4,B} {15,B} {28,S} +11 C u0 p0 c0 {9,B} {16,B} {24,S} +12 C u0 p0 c0 {8,B} {14,B} {27,S} +13 C u0 p0 c0 {7,B} {14,B} {29,S} +14 C u0 p0 c0 {12,B} {13,B} {30,S} +15 C u0 p0 c0 {10,B} {16,B} {31,S} +16 C u0 p0 c0 {11,B} {15,B} {32,S} +17 C u0 p0 c0 {6,D} {33,S} {34,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {17,S} + +C18H19-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {19,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {8,B} {9,B} +5 C u0 p0 c0 {6,S} {10,B} {11,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {25,S} +7 C u0 p0 c0 {1,S} {18,D} {24,S} +8 C u0 p0 c0 {4,B} {16,B} {29,S} +9 C u0 p0 c0 {4,B} {15,B} {34,S} +10 C u0 p0 c0 {5,B} {12,B} {27,S} +11 C u0 p0 c0 {5,B} {14,B} {33,S} +12 C u0 p0 c0 {10,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {28,S} +14 C u0 p0 c0 {11,B} {13,B} {30,S} +15 C u0 p0 c0 {9,B} {17,B} {31,S} +16 C u0 p0 c0 {8,B} {17,B} {32,S} +17 C u0 p0 c0 {15,B} {16,B} {35,S} +18 C u0 p0 c0 {7,D} {36,S} {37,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {18,S} + +C19H21-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {9,B} {10,B} +6 C u0 p0 c0 {7,S} {11,B} {12,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {28,S} +8 C u0 p0 c0 {1,S} {19,D} {27,S} +9 C u0 p0 c0 {5,B} {17,B} {31,S} +10 C u0 p0 c0 {5,B} {14,B} {34,S} +11 C u0 p0 c0 {6,B} {15,B} {30,S} +12 C u0 p0 c0 {6,B} {13,B} {32,S} +13 C u0 p0 c0 {12,B} {18,B} {29,S} +14 C u0 p0 c0 {10,B} {16,B} {33,S} +15 C u0 p0 c0 {11,B} {18,B} {35,S} +16 C u0 p0 c0 {14,B} {17,B} {36,S} +17 C u0 p0 c0 {9,B} {16,B} {37,S} +18 C u0 p0 c0 {13,B} {15,B} {38,S} +19 C u0 p0 c0 {8,D} {39,S} {40,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {19,S} + +C19H19-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {21,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {20,S} +3 C u0 p0 c0 {1,S} {8,B} {9,B} +4 C u0 p0 c0 {5,S} {10,B} {11,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {24,S} +6 C u0 p0 c0 {2,S} {18,D} {22,S} +7 C u0 p0 c0 {2,S} {19,D} {23,S} +8 C u0 p0 c0 {3,B} {16,B} {25,S} +9 C u0 p0 c0 {3,B} {15,B} {33,S} +10 C u0 p0 c0 {4,B} {14,B} {30,S} +11 C u0 p0 c0 {4,B} {12,B} {32,S} +12 C u0 p0 c0 {11,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {10,B} {13,B} {28,S} +15 C u0 p0 c0 {9,B} {17,B} {29,S} +16 C u0 p0 c0 {8,B} {17,B} {31,S} +17 C u0 p0 c0 {15,B} {16,B} {34,S} +18 C u0 p0 c0 {6,D} {35,S} {36,S} +19 C u0 p0 c0 {7,D} {37,S} {38,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {17,S} +35 H u0 p0 c0 {18,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {19,S} +38 H u0 p0 c0 {19,S} + +C20H21-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {2,S} {9,B} {10,B} +5 C u0 p0 c0 {6,S} {11,B} {12,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {27,S} +7 C u0 p0 c0 {1,S} {19,D} {25,S} +8 C u0 p0 c0 {1,S} {20,D} {26,S} +9 C u0 p0 c0 {4,B} {15,B} {29,S} +10 C u0 p0 c0 {4,B} {16,B} {33,S} +11 C u0 p0 c0 {5,B} {18,B} {28,S} +12 C u0 p0 c0 {5,B} {13,B} {30,S} +13 C u0 p0 c0 {12,B} {14,B} {31,S} +14 C u0 p0 c0 {13,B} {18,B} {32,S} +15 C u0 p0 c0 {9,B} {17,B} {34,S} +16 C u0 p0 c0 {10,B} {17,B} {35,S} +17 C u0 p0 c0 {15,B} {16,B} {36,S} +18 C u0 p0 c0 {11,B} {14,B} {37,S} +19 C u0 p0 c0 {7,D} {38,S} {39,S} +20 C u0 p0 c0 {8,D} {40,S} {41,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {19,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {20,S} +41 H u0 p0 c0 {20,S} + +C21H19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {22,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {23,S} {24,S} +3 C u0 p0 c0 {1,S} {9,B} {10,B} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 C u0 p0 c0 {6,S} {11,B} {12,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {25,S} +7 C u0 p0 c0 {4,B} {13,B} {26,S} +8 C u0 p0 c0 {4,B} {14,B} {27,S} +9 C u0 p0 c0 {3,B} {18,B} {31,S} +10 C u0 p0 c0 {3,B} {19,B} {32,S} +11 C u0 p0 c0 {5,B} {16,B} {33,S} +12 C u0 p0 c0 {5,B} {20,B} {38,S} +13 C u0 p0 c0 {7,B} {15,B} {28,S} +14 C u0 p0 c0 {8,B} {15,B} {29,S} +15 C u0 p0 c0 {13,B} {14,B} {30,S} +16 C u0 p0 c0 {11,B} {21,B} {34,S} +17 C u0 p0 c0 {18,B} {19,B} {35,S} +18 C u0 p0 c0 {9,B} {17,B} {36,S} +19 C u0 p0 c0 {10,B} {17,B} {37,S} +20 C u0 p0 c0 {12,B} {21,B} {39,S} +21 C u0 p0 c0 {16,B} {20,B} {40,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {19,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {20,S} +40 H u0 p0 c0 {21,S} + +C22H21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {23,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {24,S} +3 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +4 C u0 p0 c0 {1,S} {10,B} {11,B} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {7,S} {12,B} {13,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {28,S} +8 C u0 p0 c0 {5,B} {17,B} {34,S} +9 C u0 p0 c0 {5,B} {18,B} {35,S} +10 C u0 p0 c0 {4,B} {20,B} {40,S} +11 C u0 p0 c0 {4,B} {21,B} {41,S} +12 C u0 p0 c0 {6,B} {14,B} {30,S} +13 C u0 p0 c0 {6,B} {16,B} {33,S} +14 C u0 p0 c0 {12,B} {15,B} {29,S} +15 C u0 p0 c0 {14,B} {16,B} {31,S} +16 C u0 p0 c0 {13,B} {15,B} {32,S} +17 C u0 p0 c0 {8,B} {19,B} {36,S} +18 C u0 p0 c0 {9,B} {19,B} {37,S} +19 C u0 p0 c0 {17,B} {18,B} {38,S} +20 C u0 p0 c0 {10,B} {22,B} {39,S} +21 C u0 p0 c0 {11,B} {22,B} {42,S} +22 C u0 p0 c0 {20,B} {21,B} {43,S} +23 H u0 p0 c0 {1,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {8,S} +35 H u0 p0 c0 {9,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {19,S} +39 H u0 p0 c0 {20,S} +40 H u0 p0 c0 {10,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {21,S} +43 H u0 p0 c0 {22,S} + +C23H23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {24,S} +3 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +4 C u0 p0 c0 {1,S} {28,S} {29,S} {30,S} +5 C u0 p0 c0 {1,S} {11,B} {12,B} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 C u0 p0 c0 {8,S} {13,B} {14,B} +8 *2 C u1 p0 c0 {2,S} {7,S} {31,S} +9 C u0 p0 c0 {6,B} {15,B} {32,S} +10 C u0 p0 c0 {6,B} {17,B} {35,S} +11 C u0 p0 c0 {5,B} {23,B} {44,S} +12 C u0 p0 c0 {5,B} {22,B} {46,S} +13 C u0 p0 c0 {7,B} {18,B} {37,S} +14 C u0 p0 c0 {7,B} {19,B} {38,S} +15 C u0 p0 c0 {9,B} {16,B} {33,S} +16 C u0 p0 c0 {15,B} {17,B} {34,S} +17 C u0 p0 c0 {10,B} {16,B} {36,S} +18 C u0 p0 c0 {13,B} {20,B} {39,S} +19 C u0 p0 c0 {14,B} {20,B} {40,S} +20 C u0 p0 c0 {18,B} {19,B} {41,S} +21 C u0 p0 c0 {22,B} {23,B} {42,S} +22 C u0 p0 c0 {12,B} {21,B} {43,S} +23 C u0 p0 c0 {11,B} {21,B} {45,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {4,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {13,S} +38 H u0 p0 c0 {14,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {19,S} +41 H u0 p0 c0 {20,S} +42 H u0 p0 c0 {21,S} +43 H u0 p0 c0 {22,S} +44 H u0 p0 c0 {11,S} +45 H u0 p0 c0 {23,S} +46 H u0 p0 c0 {12,S} + +C17H15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {16,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +6 C u0 p0 c0 {3,B} {11,B} {22,S} +7 C u0 p0 c0 {3,B} {13,B} {23,S} +8 C u0 p0 c0 {4,B} {10,B} {24,S} +9 C u0 p0 c0 {4,B} {14,B} {27,S} +10 C u0 p0 c0 {8,B} {15,B} {25,S} +11 C u0 p0 c0 {6,B} {12,B} {26,S} +12 C u0 p0 c0 {11,B} {13,B} {28,S} +13 C u0 p0 c0 {7,B} {12,B} {29,S} +14 C u0 p0 c0 {9,B} {15,B} {30,S} +15 C u0 p0 c0 {10,B} {14,B} {31,S} +16 C u0 p0 c0 {2,S} {17,T} +17 C u0 p0 c0 {16,T} {32,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {17,S} + +C18H17-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {20,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {17,S} {19,S} +3 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {24,S} +7 C u0 p0 c0 {4,B} {16,B} {30,S} +8 C u0 p0 c0 {4,B} {13,B} {31,S} +9 C u0 p0 c0 {5,B} {12,B} {26,S} +10 C u0 p0 c0 {5,B} {15,B} {28,S} +11 C u0 p0 c0 {13,B} {16,B} {25,S} +12 C u0 p0 c0 {9,B} {14,B} {27,S} +13 C u0 p0 c0 {8,B} {11,B} {29,S} +14 C u0 p0 c0 {12,B} {15,B} {32,S} +15 C u0 p0 c0 {10,B} {14,B} {33,S} +16 C u0 p0 c0 {7,B} {11,B} {34,S} +17 C u0 p0 c0 {2,S} {18,T} +18 C u0 p0 c0 {17,T} {35,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {1,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {18,S} + +C19H19-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {18,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {7,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {27,S} +8 C u0 p0 c0 {5,B} {12,B} {28,S} +9 C u0 p0 c0 {5,B} {13,B} {35,S} +10 C u0 p0 c0 {6,B} {14,B} {30,S} +11 C u0 p0 c0 {6,B} {15,B} {34,S} +12 C u0 p0 c0 {8,B} {16,B} {29,S} +13 C u0 p0 c0 {9,B} {16,B} {31,S} +14 C u0 p0 c0 {10,B} {17,B} {32,S} +15 C u0 p0 c0 {11,B} {17,B} {33,S} +16 C u0 p0 c0 {12,B} {13,B} {36,S} +17 C u0 p0 c0 {14,B} {15,B} {37,S} +18 C u0 p0 c0 {1,S} {19,T} +19 C u0 p0 c0 {18,T} {38,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {9,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {19,S} + +C16H15-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {17,S} +2 C u0 p0 c0 {1,S} {6,B} {7,B} +3 C u0 p0 c0 {4,S} {8,B} {9,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {19,S} +5 *3 C u0 p0 c0 {1,S} {16,D} {18,S} +6 C u0 p0 c0 {2,B} {11,B} {22,S} +7 C u0 p0 c0 {2,B} {14,B} {29,S} +8 C u0 p0 c0 {3,B} {10,B} {27,S} +9 C u0 p0 c0 {3,B} {15,B} {28,S} +10 C u0 p0 c0 {8,B} {12,B} {20,S} +11 C u0 p0 c0 {6,B} {13,B} {21,S} +12 C u0 p0 c0 {10,B} {15,B} {23,S} +13 C u0 p0 c0 {11,B} {14,B} {24,S} +14 C u0 p0 c0 {7,B} {13,B} {25,S} +15 C u0 p0 c0 {9,B} {12,B} {26,S} +16 C u0 p0 c0 {5,D} {30,S} {31,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {16,S} +31 H u0 p0 c0 {16,S} + +C17H17-7 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {18,S} +2 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {17,D} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {22,S} +7 C u0 p0 c0 {4,B} {11,B} {24,S} +8 C u0 p0 c0 {4,B} {12,B} {26,S} +9 C u0 p0 c0 {5,B} {13,B} {29,S} +10 C u0 p0 c0 {5,B} {15,B} {32,S} +11 C u0 p0 c0 {7,B} {16,B} {23,S} +12 C u0 p0 c0 {8,B} {16,B} {25,S} +13 C u0 p0 c0 {9,B} {14,B} {27,S} +14 C u0 p0 c0 {13,B} {15,B} {28,S} +15 C u0 p0 c0 {10,B} {14,B} {30,S} +16 C u0 p0 c0 {11,B} {12,B} {31,S} +17 C u0 p0 c0 {3,D} {33,S} {34,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {17,S} + +C20H17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {21,S} +2 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +3 C u0 p0 c0 {1,S} {8,B} {9,B} +4 C u0 p0 c0 {5,S} {10,B} {11,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {22,S} +6 C u0 p0 c0 {2,B} {12,B} {23,S} +7 C u0 p0 c0 {2,B} {14,B} {25,S} +8 C u0 p0 c0 {3,B} {15,B} {36,S} +9 C u0 p0 c0 {3,B} {16,B} {37,S} +10 C u0 p0 c0 {4,B} {17,B} {28,S} +11 C u0 p0 c0 {4,B} {20,B} {35,S} +12 C u0 p0 c0 {6,B} {13,B} {24,S} +13 C u0 p0 c0 {12,B} {14,B} {26,S} +14 C u0 p0 c0 {7,B} {13,B} {27,S} +15 C u0 p0 c0 {8,B} {19,B} {29,S} +16 C u0 p0 c0 {9,B} {19,B} {30,S} +17 C u0 p0 c0 {10,B} {18,B} {31,S} +18 C u0 p0 c0 {17,B} {20,B} {32,S} +19 C u0 p0 c0 {15,B} {16,B} {33,S} +20 C u0 p0 c0 {11,B} {18,B} {34,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {16,S} +31 H u0 p0 c0 {17,S} +32 H u0 p0 c0 {18,S} +33 H u0 p0 c0 {19,S} +34 H u0 p0 c0 {20,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {8,S} +37 H u0 p0 c0 {9,S} + +C15H14 +1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {6,B} {7,B} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *1 C u0 p0 c0 {2,D} {4,S} {19,S} +6 C u0 p0 c0 {3,B} {15,B} {21,S} +7 C u0 p0 c0 {3,B} {14,B} {23,S} +8 C u0 p0 c0 {4,B} {13,B} {24,S} +9 C u0 p0 c0 {4,B} {10,B} {27,S} +10 C u0 p0 c0 {9,B} {11,B} {20,S} +11 C u0 p0 c0 {10,B} {13,B} {22,S} +12 C u0 p0 c0 {14,B} {15,B} {25,S} +13 C u0 p0 c0 {8,B} {11,B} {26,S} +14 C u0 p0 c0 {7,B} {12,B} {28,S} +15 C u0 p0 c0 {6,B} {12,B} {29,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {15,S} + +C16H17-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {4,S} {9,B} {10,B} +7 C u0 p0 c0 {5,B} {14,B} {28,S} +8 C u0 p0 c0 {5,B} {11,B} {31,S} +9 C u0 p0 c0 {6,B} {16,B} {25,S} +10 C u0 p0 c0 {6,B} {15,B} {27,S} +11 C u0 p0 c0 {8,B} {12,B} {24,S} +12 C u0 p0 c0 {11,B} {14,B} {26,S} +13 C u0 p0 c0 {15,B} {16,B} {29,S} +14 C u0 p0 c0 {7,B} {12,B} {30,S} +15 C u0 p0 c0 {10,B} {13,B} {32,S} +16 C u0 p0 c0 {9,B} {13,B} {33,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} + +C17H19-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {19,S} {20,S} +3 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {5,S} {24,S} {25,S} {26,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {5,S} {10,B} {11,B} +8 C u0 p0 c0 {6,B} {13,B} {28,S} +9 C u0 p0 c0 {6,B} {12,B} {32,S} +10 C u0 p0 c0 {7,B} {14,B} {27,S} +11 C u0 p0 c0 {7,B} {17,B} {34,S} +12 C u0 p0 c0 {9,B} {15,B} {29,S} +13 C u0 p0 c0 {8,B} {15,B} {30,S} +14 C u0 p0 c0 {10,B} {16,B} {31,S} +15 C u0 p0 c0 {12,B} {13,B} {33,S} +16 C u0 p0 c0 {14,B} {17,B} {35,S} +17 C u0 p0 c0 {11,B} {16,B} {36,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} + +C18H21-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {19,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {6,S} {27,S} {28,S} {29,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 C u0 p0 c0 {6,S} {11,B} {12,B} +9 C u0 p0 c0 {7,B} {16,B} {35,S} +10 C u0 p0 c0 {7,B} {17,B} {36,S} +11 C u0 p0 c0 {8,B} {13,B} {32,S} +12 C u0 p0 c0 {8,B} {15,B} {34,S} +13 C u0 p0 c0 {11,B} {14,B} {30,S} +14 C u0 p0 c0 {13,B} {15,B} {31,S} +15 C u0 p0 c0 {12,B} {14,B} {33,S} +16 C u0 p0 c0 {9,B} {18,B} {37,S} +17 C u0 p0 c0 {10,B} {18,B} {38,S} +18 C u0 p0 c0 {16,B} {17,B} {39,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {12,S} +35 H u0 p0 c0 {9,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {18,S} + +C19H23-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {1,S} {27,S} {28,S} {29,S} +6 C u0 p0 c0 {7,S} {30,S} {31,S} {32,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {9,S} +8 C u0 p0 c0 {2,S} {10,B} {11,B} +9 C u0 p0 c0 {7,S} {12,B} {13,B} +10 C u0 p0 c0 {8,B} {17,B} {38,S} +11 C u0 p0 c0 {8,B} {18,B} {39,S} +12 C u0 p0 c0 {9,B} {14,B} {33,S} +13 C u0 p0 c0 {9,B} {16,B} {35,S} +14 C u0 p0 c0 {12,B} {15,B} {34,S} +15 C u0 p0 c0 {14,B} {16,B} {36,S} +16 C u0 p0 c0 {13,B} {15,B} {37,S} +17 C u0 p0 c0 {10,B} {19,B} {40,S} +18 C u0 p0 c0 {11,B} {19,B} {41,S} +19 C u0 p0 c0 {17,B} {18,B} {42,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {13,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {10,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {17,S} +41 H u0 p0 c0 {18,S} +42 H u0 p0 c0 {19,S} + +C18H19-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {19,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {20,S} {21,S} +3 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {4,S} {10,B} {11,B} +7 C u0 p0 c0 {2,S} {18,D} {25,S} +8 C u0 p0 c0 {5,B} {14,B} {26,S} +9 C u0 p0 c0 {5,B} {13,B} {30,S} +10 C u0 p0 c0 {6,B} {12,B} {28,S} +11 C u0 p0 c0 {6,B} {16,B} {34,S} +12 C u0 p0 c0 {10,B} {15,B} {27,S} +13 C u0 p0 c0 {9,B} {17,B} {29,S} +14 C u0 p0 c0 {8,B} {17,B} {31,S} +15 C u0 p0 c0 {12,B} {16,B} {32,S} +16 C u0 p0 c0 {11,B} {15,B} {33,S} +17 C u0 p0 c0 {13,B} {14,B} {35,S} +18 C u0 p0 c0 {7,D} {36,S} {37,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {18,S} + +C19H21-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {20,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {5,S} {25,S} {26,S} {27,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 C u0 p0 c0 {5,S} {11,B} {12,B} +8 C u0 p0 c0 {1,S} {19,D} {28,S} +9 C u0 p0 c0 {6,B} {13,B} {30,S} +10 C u0 p0 c0 {6,B} {17,B} {32,S} +11 C u0 p0 c0 {7,B} {14,B} {31,S} +12 C u0 p0 c0 {7,B} {16,B} {36,S} +13 C u0 p0 c0 {9,B} {15,B} {29,S} +14 C u0 p0 c0 {11,B} {18,B} {33,S} +15 C u0 p0 c0 {13,B} {17,B} {34,S} +16 C u0 p0 c0 {12,B} {18,B} {35,S} +17 C u0 p0 c0 {10,B} {15,B} {37,S} +18 C u0 p0 c0 {14,B} {16,B} {38,S} +19 C u0 p0 c0 {8,D} {39,S} {40,S} +20 H u0 p0 c0 {1,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {12,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {19,S} + +C20H23-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {6,S} {28,S} {29,S} {30,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {10,B} {11,B} +8 C u0 p0 c0 {6,S} {12,B} {13,B} +9 C u0 p0 c0 {1,S} {20,D} {31,S} +10 C u0 p0 c0 {7,B} {19,B} {33,S} +11 C u0 p0 c0 {7,B} {15,B} {37,S} +12 C u0 p0 c0 {8,B} {17,B} {38,S} +13 C u0 p0 c0 {8,B} {18,B} {40,S} +14 C u0 p0 c0 {15,B} {19,B} {32,S} +15 C u0 p0 c0 {11,B} {14,B} {34,S} +16 C u0 p0 c0 {17,B} {18,B} {35,S} +17 C u0 p0 c0 {12,B} {16,B} {36,S} +18 C u0 p0 c0 {13,B} {16,B} {39,S} +19 C u0 p0 c0 {10,B} {14,B} {41,S} +20 C u0 p0 c0 {9,D} {42,S} {43,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {13,S} +41 H u0 p0 c0 {19,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {20,S} + +C20H21-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {22,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {21,S} +3 C u0 p0 c0 {4,S} {23,S} {24,S} {25,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 C u0 p0 c0 {4,S} {11,B} {12,B} +7 C u0 p0 c0 {2,S} {19,D} {26,S} +8 C u0 p0 c0 {2,S} {20,D} {27,S} +9 C u0 p0 c0 {5,B} {15,B} {32,S} +10 C u0 p0 c0 {5,B} {13,B} {36,S} +11 C u0 p0 c0 {6,B} {18,B} {31,S} +12 C u0 p0 c0 {6,B} {17,B} {33,S} +13 C u0 p0 c0 {10,B} {16,B} {28,S} +14 C u0 p0 c0 {17,B} {18,B} {29,S} +15 C u0 p0 c0 {9,B} {16,B} {30,S} +16 C u0 p0 c0 {13,B} {15,B} {34,S} +17 C u0 p0 c0 {12,B} {14,B} {35,S} +18 C u0 p0 c0 {11,B} {14,B} {37,S} +19 C u0 p0 c0 {7,D} {38,S} {39,S} +20 C u0 p0 c0 {8,D} {40,S} {41,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {19,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {20,S} +41 H u0 p0 c0 {20,S} + +C21H23-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {22,S} +3 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +4 C u0 p0 c0 {5,S} {26,S} {27,S} {28,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +6 C u0 p0 c0 {2,S} {10,B} {11,B} +7 C u0 p0 c0 {5,S} {12,B} {13,B} +8 C u0 p0 c0 {1,S} {20,D} {29,S} +9 C u0 p0 c0 {1,S} {21,D} {30,S} +10 C u0 p0 c0 {6,B} {19,B} {35,S} +11 C u0 p0 c0 {6,B} {15,B} {40,S} +12 C u0 p0 c0 {7,B} {14,B} {34,S} +13 C u0 p0 c0 {7,B} {17,B} {38,S} +14 C u0 p0 c0 {12,B} {18,B} {31,S} +15 C u0 p0 c0 {11,B} {16,B} {32,S} +16 C u0 p0 c0 {15,B} {19,B} {33,S} +17 C u0 p0 c0 {13,B} {18,B} {36,S} +18 C u0 p0 c0 {14,B} {17,B} {37,S} +19 C u0 p0 c0 {10,B} {16,B} {39,S} +20 C u0 p0 c0 {8,D} {41,S} {42,S} +21 C u0 p0 c0 {9,D} {43,S} {44,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {12,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {13,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {20,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {21,S} +44 H u0 p0 c0 {21,S} + +C22H21-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {23,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {24,S} {25,S} +3 C u0 p0 c0 {4,S} {26,S} {27,S} {28,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 C u0 p0 c0 {1,S} {10,B} {11,B} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 C u0 p0 c0 {4,S} {12,B} {13,B} +8 C u0 p0 c0 {6,B} {14,B} {29,S} +9 C u0 p0 c0 {6,B} {15,B} {30,S} +10 C u0 p0 c0 {5,B} {19,B} {36,S} +11 C u0 p0 c0 {5,B} {17,B} {41,S} +12 C u0 p0 c0 {7,B} {21,B} {34,S} +13 C u0 p0 c0 {7,B} {22,B} {37,S} +14 C u0 p0 c0 {8,B} {16,B} {31,S} +15 C u0 p0 c0 {9,B} {16,B} {32,S} +16 C u0 p0 c0 {14,B} {15,B} {33,S} +17 C u0 p0 c0 {11,B} {18,B} {35,S} +18 C u0 p0 c0 {17,B} {19,B} {38,S} +19 C u0 p0 c0 {10,B} {18,B} {39,S} +20 C u0 p0 c0 {21,B} {22,B} {40,S} +21 C u0 p0 c0 {12,B} {20,B} {42,S} +22 C u0 p0 c0 {13,B} {20,B} {43,S} +23 H u0 p0 c0 {1,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {2,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {3,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {12,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {13,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {20,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {21,S} +43 H u0 p0 c0 {22,S} + +C23H23-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {24,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {25,S} +3 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +4 C u0 p0 c0 {5,S} {29,S} {30,S} {31,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {11,B} {12,B} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 C u0 p0 c0 {5,S} {13,B} {14,B} +9 C u0 p0 c0 {7,B} {15,B} {32,S} +10 C u0 p0 c0 {7,B} {17,B} {34,S} +11 C u0 p0 c0 {6,B} {22,B} {42,S} +12 C u0 p0 c0 {6,B} {21,B} {44,S} +13 C u0 p0 c0 {8,B} {18,B} {37,S} +14 C u0 p0 c0 {8,B} {19,B} {38,S} +15 C u0 p0 c0 {9,B} {16,B} {33,S} +16 C u0 p0 c0 {15,B} {17,B} {35,S} +17 C u0 p0 c0 {10,B} {16,B} {36,S} +18 C u0 p0 c0 {13,B} {20,B} {39,S} +19 C u0 p0 c0 {14,B} {20,B} {40,S} +20 C u0 p0 c0 {18,B} {19,B} {41,S} +21 C u0 p0 c0 {12,B} {23,B} {43,S} +22 C u0 p0 c0 {11,B} {23,B} {45,S} +23 C u0 p0 c0 {21,B} {22,B} {46,S} +24 H u0 p0 c0 {1,S} +25 H u0 p0 c0 {2,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {3,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {4,S} +31 H u0 p0 c0 {4,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {13,S} +38 H u0 p0 c0 {14,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {19,S} +41 H u0 p0 c0 {20,S} +42 H u0 p0 c0 {11,S} +43 H u0 p0 c0 {21,S} +44 H u0 p0 c0 {12,S} +45 H u0 p0 c0 {22,S} +46 H u0 p0 c0 {23,S} + +C24H25 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {25,S} +3 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +4 C u0 p0 c0 {1,S} {29,S} {30,S} {31,S} +5 C u0 p0 c0 {6,S} {32,S} {33,S} {34,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +7 C u0 p0 c0 {1,S} {12,B} {13,B} +8 C u0 p0 c0 {2,S} {10,B} {11,B} +9 C u0 p0 c0 {6,S} {14,B} {15,B} +10 C u0 p0 c0 {8,B} {19,B} {40,S} +11 C u0 p0 c0 {8,B} {20,B} {41,S} +12 C u0 p0 c0 {7,B} {22,B} {47,S} +13 C u0 p0 c0 {7,B} {23,B} {48,S} +14 C u0 p0 c0 {9,B} {16,B} {37,S} +15 C u0 p0 c0 {9,B} {18,B} {39,S} +16 C u0 p0 c0 {14,B} {17,B} {35,S} +17 C u0 p0 c0 {16,B} {18,B} {36,S} +18 C u0 p0 c0 {15,B} {17,B} {38,S} +19 C u0 p0 c0 {10,B} {21,B} {42,S} +20 C u0 p0 c0 {11,B} {21,B} {43,S} +21 C u0 p0 c0 {19,B} {20,B} {44,S} +22 C u0 p0 c0 {12,B} {24,B} {45,S} +23 C u0 p0 c0 {13,B} {24,B} {46,S} +24 C u0 p0 c0 {22,B} {23,B} {49,S} +25 H u0 p0 c0 {2,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {3,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {4,S} +31 H u0 p0 c0 {4,S} +32 H u0 p0 c0 {5,S} +33 H u0 p0 c0 {5,S} +34 H u0 p0 c0 {5,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {14,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {15,S} +40 H u0 p0 c0 {10,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {19,S} +43 H u0 p0 c0 {20,S} +44 H u0 p0 c0 {21,S} +45 H u0 p0 c0 {22,S} +46 H u0 p0 c0 {23,S} +47 H u0 p0 c0 {12,S} +48 H u0 p0 c0 {13,S} +49 H u0 p0 c0 {24,S} + +C18H17-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {19,S} +2 *3 C u0 p0 c0 {1,S} {17,S} {20,S} {21,S} +3 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {4,S} {9,B} {10,B} +7 C u0 p0 c0 {5,B} {12,B} {25,S} +8 C u0 p0 c0 {5,B} {14,B} {28,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {6,B} {15,B} {34,S} +11 C u0 p0 c0 {9,B} {13,B} {26,S} +12 C u0 p0 c0 {7,B} {16,B} {29,S} +13 C u0 p0 c0 {11,B} {15,B} {30,S} +14 C u0 p0 c0 {8,B} {16,B} {31,S} +15 C u0 p0 c0 {10,B} {13,B} {32,S} +16 C u0 p0 c0 {12,B} {14,B} {33,S} +17 C u0 p0 c0 {2,S} {18,T} +18 C u0 p0 c0 {17,T} {35,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {18,S} + +C19H19-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {21,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {18,S} {20,S} +3 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {5,S} {25,S} {26,S} {27,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {5,S} {10,B} {11,B} +8 C u0 p0 c0 {6,B} {16,B} {30,S} +9 C u0 p0 c0 {6,B} {14,B} {35,S} +10 C u0 p0 c0 {7,B} {15,B} {29,S} +11 C u0 p0 c0 {7,B} {12,B} {34,S} +12 C u0 p0 c0 {11,B} {13,B} {28,S} +13 C u0 p0 c0 {12,B} {15,B} {31,S} +14 C u0 p0 c0 {9,B} {17,B} {32,S} +15 C u0 p0 c0 {10,B} {13,B} {33,S} +16 C u0 p0 c0 {8,B} {17,B} {36,S} +17 C u0 p0 c0 {14,B} {16,B} {37,S} +18 C u0 p0 c0 {2,S} {19,T} +19 C u0 p0 c0 {18,T} {38,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {1,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {9,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {19,S} + +C20H21-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {19,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {6,S} {28,S} {29,S} {30,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 C u0 p0 c0 {6,S} {11,B} {12,B} +9 C u0 p0 c0 {7,B} {14,B} {36,S} +10 C u0 p0 c0 {7,B} {17,B} {37,S} +11 C u0 p0 c0 {8,B} {16,B} {33,S} +12 C u0 p0 c0 {8,B} {15,B} {38,S} +13 C u0 p0 c0 {14,B} {17,B} {31,S} +14 C u0 p0 c0 {9,B} {13,B} {32,S} +15 C u0 p0 c0 {12,B} {18,B} {34,S} +16 C u0 p0 c0 {11,B} {18,B} {35,S} +17 C u0 p0 c0 {10,B} {13,B} {39,S} +18 C u0 p0 c0 {15,B} {16,B} {40,S} +19 C u0 p0 c0 {1,S} {20,T} +20 C u0 p0 c0 {19,T} {41,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {9,S} +37 H u0 p0 c0 {10,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {20,S} + +C17H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {18,S} +2 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {3,S} {9,B} {10,B} +6 *3 C u0 p0 c0 {1,S} {17,D} {22,S} +7 C u0 p0 c0 {4,B} {13,B} {26,S} +8 C u0 p0 c0 {4,B} {16,B} {32,S} +9 C u0 p0 c0 {5,B} {14,B} {27,S} +10 C u0 p0 c0 {5,B} {11,B} {30,S} +11 C u0 p0 c0 {10,B} {12,B} {23,S} +12 C u0 p0 c0 {11,B} {14,B} {24,S} +13 C u0 p0 c0 {7,B} {15,B} {25,S} +14 C u0 p0 c0 {9,B} {12,B} {28,S} +15 C u0 p0 c0 {13,B} {16,B} {29,S} +16 C u0 p0 c0 {8,B} {15,B} {31,S} +17 C u0 p0 c0 {6,D} {33,S} {34,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {8,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {17,S} + +C18H19-9 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {19,S} +2 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +3 C u0 p0 c0 {4,S} {23,S} {24,S} {25,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 *3 C u0 p0 c0 {1,S} {2,S} {18,D} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {4,S} {10,B} {11,B} +8 C u0 p0 c0 {6,B} {16,B} {33,S} +9 C u0 p0 c0 {6,B} {12,B} {34,S} +10 C u0 p0 c0 {7,B} {14,B} {26,S} +11 C u0 p0 c0 {7,B} {15,B} {27,S} +12 C u0 p0 c0 {9,B} {17,B} {28,S} +13 C u0 p0 c0 {14,B} {15,B} {29,S} +14 C u0 p0 c0 {10,B} {13,B} {30,S} +15 C u0 p0 c0 {11,B} {13,B} {31,S} +16 C u0 p0 c0 {8,B} {17,B} {32,S} +17 C u0 p0 c0 {12,B} {16,B} {35,S} +18 C u0 p0 c0 {5,D} {36,S} {37,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {8,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {18,S} + +C21H19-2 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {22,S} +2 C u0 p0 c0 {3,S} {23,S} {24,S} {25,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {6,S} +4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 C u0 p0 c0 {3,S} {11,B} {12,B} +7 C u0 p0 c0 {4,B} {13,B} {26,S} +8 C u0 p0 c0 {4,B} {15,B} {29,S} +9 C u0 p0 c0 {5,B} {16,B} {31,S} +10 C u0 p0 c0 {5,B} {18,B} {34,S} +11 C u0 p0 c0 {6,B} {20,B} {32,S} +12 C u0 p0 c0 {6,B} {21,B} {35,S} +13 C u0 p0 c0 {7,B} {14,B} {27,S} +14 C u0 p0 c0 {13,B} {15,B} {28,S} +15 C u0 p0 c0 {8,B} {14,B} {30,S} +16 C u0 p0 c0 {9,B} {17,B} {33,S} +17 C u0 p0 c0 {16,B} {18,B} {36,S} +18 C u0 p0 c0 {10,B} {17,B} {37,S} +19 C u0 p0 c0 {20,B} {21,B} {38,S} +20 C u0 p0 c0 {11,B} {19,B} {39,S} +21 C u0 p0 c0 {12,B} {19,B} {40,S} +22 H u0 p0 c0 {1,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {2,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {12,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {19,S} +39 H u0 p0 c0 {20,S} +40 H u0 p0 c0 {21,S} + +C11H11-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 *2 C u1 p0 c0 {1,S} {10,S} {16,S} +7 C u0 p0 c0 {4,B} {9,B} {19,S} +8 C u0 p0 c0 {5,B} {9,B} {20,S} +9 C u0 p0 c0 {7,B} {8,B} {21,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} + +C12H13-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {8,B} {20,S} +6 C u0 p0 c0 {4,B} {9,B} {21,S} +7 *2 C u1 p0 c0 {1,S} {11,S} {19,S} +8 C u0 p0 c0 {5,B} {10,B} {22,S} +9 C u0 p0 c0 {6,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {7,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-39 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {23,S} +7 C u0 p0 c0 {5,B} {10,B} {24,S} +8 *2 C u1 p0 c0 {2,S} {12,S} {22,S} +9 C u0 p0 c0 {6,B} {11,B} {25,S} +10 C u0 p0 c0 {7,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {8,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-46 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {10,B} {26,S} +8 C u0 p0 c0 {6,B} {11,B} {27,S} +9 *2 C u1 p0 c0 {2,S} {13,S} {25,S} +10 C u0 p0 c0 {7,B} {12,B} {28,S} +11 C u0 p0 c0 {8,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {9,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C13H13-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {2,S} {11,D} {17,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 *2 C u1 p0 c0 {1,S} {12,S} {18,S} +8 C u0 p0 c0 {5,B} {10,B} {21,S} +9 C u0 p0 c0 {6,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {4,D} {24,S} {25,S} +12 C u0 p0 c0 {7,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C14H15-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 C u0 p0 c0 {1,S} {12,D} {20,S} +6 C u0 p0 c0 {4,B} {9,B} {22,S} +7 C u0 p0 c0 {4,B} {10,B} {23,S} +8 *2 C u1 p0 c0 {2,S} {13,S} {21,S} +9 C u0 p0 c0 {6,B} {11,B} {24,S} +10 C u0 p0 c0 {7,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {5,D} {27,S} {28,S} +13 C u0 p0 c0 {8,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 C u0 p0 c0 {1,S} {13,D} {23,S} +7 C u0 p0 c0 {5,B} {10,B} {25,S} +8 C u0 p0 c0 {5,B} {11,B} {26,S} +9 *2 C u1 p0 c0 {2,S} {14,S} {24,S} +10 C u0 p0 c0 {7,B} {12,B} {27,S} +11 C u0 p0 c0 {8,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {6,D} {30,S} {31,S} +14 C u0 p0 c0 {9,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C15H15-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {17,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 C u0 p0 c0 {2,S} {13,D} {18,S} +5 C u0 p0 c0 {2,S} {12,D} {19,S} +6 C u0 p0 c0 {3,B} {9,B} {21,S} +7 C u0 p0 c0 {3,B} {10,B} {22,S} +8 *2 C u1 p0 c0 {1,S} {14,S} {20,S} +9 C u0 p0 c0 {6,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {5,D} {26,S} {27,S} +13 C u0 p0 c0 {4,D} {28,S} {29,S} +14 C u0 p0 c0 {8,S} {15,T} +15 C u0 p0 c0 {14,T} {30,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {15,S} + +C16H17-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 C u0 p0 c0 {1,S} {14,D} {21,S} +6 C u0 p0 c0 {1,S} {13,D} {22,S} +7 C u0 p0 c0 {4,B} {10,B} {24,S} +8 C u0 p0 c0 {4,B} {11,B} {25,S} +9 *2 C u1 p0 c0 {2,S} {15,S} {23,S} +10 C u0 p0 c0 {7,B} {12,B} {26,S} +11 C u0 p0 c0 {8,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 C u0 p0 c0 {5,D} {31,S} {32,S} +15 C u0 p0 c0 {9,S} {16,T} +16 C u0 p0 c0 {15,T} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} + +C17H15-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 C u0 p0 c0 {3,B} {10,B} {22,S} +6 C u0 p0 c0 {3,B} {11,B} {23,S} +7 C u0 p0 c0 {4,B} {14,B} {30,S} +8 C u0 p0 c0 {4,B} {13,B} {31,S} +9 *2 C u1 p0 c0 {1,S} {16,S} {21,S} +10 C u0 p0 c0 {5,B} {12,B} {24,S} +11 C u0 p0 c0 {6,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 C u0 p0 c0 {8,B} {15,B} {27,S} +14 C u0 p0 c0 {7,B} {15,B} {28,S} +15 C u0 p0 c0 {13,B} {14,B} {29,S} +16 C u0 p0 c0 {9,S} {17,T} +17 C u0 p0 c0 {16,T} {32,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {17,S} + +C18H17-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {19,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {8,B} {9,B} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {11,B} {25,S} +7 C u0 p0 c0 {5,B} {12,B} {26,S} +8 C u0 p0 c0 {4,B} {14,B} {30,S} +9 C u0 p0 c0 {4,B} {15,B} {33,S} +10 *2 C u1 p0 c0 {2,S} {17,S} {24,S} +11 C u0 p0 c0 {6,B} {13,B} {27,S} +12 C u0 p0 c0 {7,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {8,B} {16,B} {31,S} +15 C u0 p0 c0 {9,B} {16,B} {32,S} +16 C u0 p0 c0 {14,B} {15,B} {34,S} +17 C u0 p0 c0 {10,S} {18,T} +18 C u0 p0 c0 {17,T} {35,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {18,S} + +C19H19-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {12,B} {28,S} +8 C u0 p0 c0 {6,B} {13,B} {29,S} +9 C u0 p0 c0 {5,B} {15,B} {33,S} +10 C u0 p0 c0 {5,B} {16,B} {36,S} +11 *2 C u1 p0 c0 {2,S} {18,S} {27,S} +12 C u0 p0 c0 {7,B} {14,B} {30,S} +13 C u0 p0 c0 {8,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {9,B} {17,B} {34,S} +16 C u0 p0 c0 {10,B} {17,B} {35,S} +17 C u0 p0 c0 {15,B} {16,B} {37,S} +18 C u0 p0 c0 {11,S} {19,T} +19 C u0 p0 c0 {18,T} {38,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {19,S} + +C13H11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {9,B} {19,S} +5 C u0 p0 c0 {3,B} {7,B} {20,S} +6 *2 C u1 p0 c0 {1,S} {11,S} {22,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {4,B} {8,B} {21,S} +10 C u0 p0 c0 {2,S} {12,T} +11 C u0 p0 c0 {6,S} {13,T} +12 C u0 p0 c0 {10,T} {23,S} +13 C u0 p0 c0 {11,T} {24,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} + +C14H13-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {8,B} {21,S} +6 C u0 p0 c0 {4,B} {9,B} {22,S} +7 *2 C u1 p0 c0 {1,S} {12,S} {20,S} +8 C u0 p0 c0 {5,B} {10,B} {23,S} +9 C u0 p0 c0 {6,B} {10,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {25,S} +11 C u0 p0 c0 {2,S} {13,T} +12 C u0 p0 c0 {7,S} {14,T} +13 C u0 p0 c0 {11,T} {27,S} +14 C u0 p0 c0 {12,T} {26,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {13,S} + +C15H15-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {10,B} {26,S} +7 C u0 p0 c0 {5,B} {9,B} {27,S} +8 *2 C u1 p0 c0 {2,S} {13,S} {28,S} +9 C u0 p0 c0 {7,B} {11,B} {23,S} +10 C u0 p0 c0 {6,B} {11,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {1,S} {14,T} +13 C u0 p0 c0 {8,S} {15,T} +14 C u0 p0 c0 {12,T} {29,S} +15 C u0 p0 c0 {13,T} {30,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} + +C12H11-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *3 C u0 p0 c0 {1,S} {10,D} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 *2 C u1 p0 c0 {1,S} {11,S} {15,S} +7 C u0 p0 c0 {4,B} {9,B} {18,S} +8 C u0 p0 c0 {5,B} {9,B} {19,S} +9 C u0 p0 c0 {7,B} {8,B} {20,S} +10 C u0 p0 c0 {3,D} {21,S} {22,S} +11 C u0 p0 c0 {6,S} {12,T} +12 C u0 p0 c0 {11,T} {23,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {12,S} + +C13H13-8 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {14,S} +2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {11,D} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 *2 C u1 p0 c0 {1,S} {12,S} {18,S} +8 C u0 p0 c0 {5,B} {10,B} {21,S} +9 C u0 p0 c0 {6,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {3,D} {24,S} {25,S} +12 C u0 p0 c0 {7,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C16H13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {17,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 C u0 p0 c0 {2,B} {9,B} {19,S} +5 C u0 p0 c0 {2,B} {10,B} {20,S} +6 C u0 p0 c0 {3,B} {14,B} {27,S} +7 C u0 p0 c0 {3,B} {13,B} {28,S} +8 *2 C u1 p0 c0 {1,S} {15,S} {18,S} +9 C u0 p0 c0 {4,B} {11,B} {21,S} +10 C u0 p0 c0 {5,B} {11,B} {22,S} +11 C u0 p0 c0 {9,B} {10,B} {23,S} +12 C u0 p0 c0 {13,B} {14,B} {26,S} +13 C u0 p0 c0 {7,B} {12,B} {24,S} +14 C u0 p0 c0 {6,B} {12,B} {25,S} +15 C u0 p0 c0 {8,S} {16,T} +16 C u0 p0 c0 {15,T} {29,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {16,S} + +C11H10 +1 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {5,B} {6,B} +3 *2 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {15,S} +5 C u0 p0 c0 {2,B} {7,B} {16,S} +6 C u0 p0 c0 {2,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {19,S} +9 C u0 p0 c0 {7,B} {8,B} {20,S} +10 C u0 p0 c0 {3,S} {11,T} +11 C u0 p0 c0 {10,T} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {11,S} + +C12H13-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +6 C u0 p0 c0 {4,B} {8,B} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {12,S} +7 C u0 p0 c0 {5,B} {9,B} {23,S} +8 C u0 p0 c0 {5,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {6,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-47 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {13,S} +8 C u0 p0 c0 {6,B} {10,B} {26,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {7,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-38 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {8,S} {26,S} {27,S} {28,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {6,S} {14,S} +9 C u0 p0 c0 {7,B} {11,B} {29,S} +10 C u0 p0 c0 {7,B} {12,B} {30,S} +11 C u0 p0 c0 {9,B} {13,B} {31,S} +12 C u0 p0 c0 {10,B} {13,B} {32,S} +13 C u0 p0 c0 {11,B} {12,B} {33,S} +14 C u0 p0 c0 {8,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C14H15-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +6 C u0 p0 c0 {2,S} {12,D} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {2,S} {4,S} {14,S} +7 C u0 p0 c0 {1,S} {13,D} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {25,S} +9 C u0 p0 c0 {5,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {7,D} {30,S} {31,S} +14 C u0 p0 c0 {6,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {15,S} +8 C u0 p0 c0 {1,S} {14,D} {27,S} +9 C u0 p0 c0 {6,B} {11,B} {28,S} +10 C u0 p0 c0 {6,B} {12,B} {29,S} +11 C u0 p0 c0 {9,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {13,B} {31,S} +13 C u0 p0 c0 {11,B} {12,B} {32,S} +14 C u0 p0 c0 {8,D} {33,S} {34,S} +15 C u0 p0 c0 {7,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C16H17-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {18,S} +3 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +6 C u0 p0 c0 {2,S} {14,D} {22,S} +7 C u0 p0 c0 {2,S} {13,D} {23,S} +8 C u0 p0 c0 {4,B} {10,B} {24,S} +9 C u0 p0 c0 {4,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 C u0 p0 c0 {6,D} {31,S} {32,S} +15 C u0 p0 c0 {5,S} {16,T} +16 C u0 p0 c0 {15,T} {33,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} + +C17H19-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {2,S} {4,S} {16,S} +7 C u0 p0 c0 {1,S} {14,D} {25,S} +8 C u0 p0 c0 {1,S} {15,D} {26,S} +9 C u0 p0 c0 {5,B} {11,B} {27,S} +10 C u0 p0 c0 {5,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {7,D} {32,S} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {6,S} {17,T} +17 C u0 p0 c0 {16,T} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} + +C18H17-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {19,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +3 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {2,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +7 C u0 p0 c0 {4,B} {11,B} {25,S} +8 C u0 p0 c0 {4,B} {12,B} {26,S} +9 C u0 p0 c0 {5,B} {15,B} {33,S} +10 C u0 p0 c0 {5,B} {16,B} {34,S} +11 C u0 p0 c0 {7,B} {13,B} {27,S} +12 C u0 p0 c0 {8,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {15,B} {16,B} {30,S} +15 C u0 p0 c0 {9,B} {14,B} {31,S} +16 C u0 p0 c0 {10,B} {14,B} {32,S} +17 C u0 p0 c0 {6,S} {18,T} +18 C u0 p0 c0 {17,T} {35,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {18,S} + +C19H19-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {20,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {1,S} {10,B} {11,B} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {4,S} {18,S} +8 C u0 p0 c0 {6,B} {12,B} {28,S} +9 C u0 p0 c0 {6,B} {13,B} {29,S} +10 C u0 p0 c0 {5,B} {17,B} {33,S} +11 C u0 p0 c0 {5,B} {16,B} {34,S} +12 C u0 p0 c0 {8,B} {14,B} {30,S} +13 C u0 p0 c0 {9,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {16,B} {17,B} {35,S} +16 C u0 p0 c0 {11,B} {15,B} {36,S} +17 C u0 p0 c0 {10,B} {15,B} {37,S} +18 C u0 p0 c0 {7,S} {19,T} +19 C u0 p0 c0 {18,T} {38,S} +20 H u0 p0 c0 {1,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {19,S} + +C20H21-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {8,S} {28,S} {29,S} {30,S} +6 C u0 p0 c0 {1,S} {11,B} {12,B} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {5,S} {19,S} +9 C u0 p0 c0 {7,B} {13,B} {31,S} +10 C u0 p0 c0 {7,B} {14,B} {32,S} +11 C u0 p0 c0 {6,B} {17,B} {37,S} +12 C u0 p0 c0 {6,B} {16,B} {38,S} +13 C u0 p0 c0 {9,B} {15,B} {33,S} +14 C u0 p0 c0 {10,B} {15,B} {34,S} +15 C u0 p0 c0 {13,B} {14,B} {35,S} +16 C u0 p0 c0 {12,B} {18,B} {36,S} +17 C u0 p0 c0 {11,B} {18,B} {39,S} +18 C u0 p0 c0 {16,B} {17,B} {40,S} +19 C u0 p0 c0 {8,S} {20,T} +20 C u0 p0 c0 {19,T} {41,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {20,S} + +C14H13-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +6 C u0 p0 c0 {4,B} {10,B} {22,S} +7 C u0 p0 c0 {4,B} {9,B} {25,S} +8 C u0 p0 c0 {9,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {23,S} +10 C u0 p0 c0 {6,B} {8,B} {24,S} +11 C u0 p0 c0 {2,S} {13,T} +12 C u0 p0 c0 {5,S} {14,T} +13 C u0 p0 c0 {11,T} {26,S} +14 C u0 p0 c0 {12,T} {27,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {14,S} + +C15H15-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {12,S} {17,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +7 C u0 p0 c0 {5,B} {9,B} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {2,S} {14,T} +13 C u0 p0 c0 {6,S} {15,T} +14 C u0 p0 c0 {12,T} {30,S} +15 C u0 p0 c0 {13,T} {29,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {14,S} + +C16H17-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {27,S} +9 C u0 p0 c0 {6,B} {11,B} {28,S} +10 C u0 p0 c0 {8,B} {12,B} {29,S} +11 C u0 p0 c0 {9,B} {12,B} {30,S} +12 C u0 p0 c0 {10,B} {11,B} {31,S} +13 C u0 p0 c0 {1,S} {15,T} +14 C u0 p0 c0 {7,S} {16,T} +15 C u0 p0 c0 {13,T} {33,S} +16 C u0 p0 c0 {14,T} {32,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {15,S} + +C13H13-9 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {12,S} +5 *3 C u0 p0 c0 {1,S} {11,D} {18,S} +6 C u0 p0 c0 {3,B} {8,B} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {5,D} {24,S} {25,S} +12 C u0 p0 c0 {4,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C14H15-17 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {15,S} +2 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +3 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {12,D} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {5,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {4,D} {27,S} {28,S} +13 C u0 p0 c0 {6,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C17H15-3 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {18,S} +2 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 *3 C u0 p0 c0 {1,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {2,S} {16,S} +6 C u0 p0 c0 {3,B} {10,B} {22,S} +7 C u0 p0 c0 {3,B} {11,B} {23,S} +8 C u0 p0 c0 {4,B} {14,B} {30,S} +9 C u0 p0 c0 {4,B} {15,B} {31,S} +10 C u0 p0 c0 {6,B} {12,B} {24,S} +11 C u0 p0 c0 {7,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 C u0 p0 c0 {14,B} {15,B} {27,S} +14 C u0 p0 c0 {8,B} {13,B} {28,S} +15 C u0 p0 c0 {9,B} {13,B} {29,S} +16 C u0 p0 c0 {5,S} {17,T} +17 C u0 p0 c0 {16,T} {32,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {17,S} + +C10H11-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {8,B} {18,S} +5 C u0 p0 c0 {3,B} {6,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {4,B} {7,B} {17,S} +9 C u0 p0 c0 {10,D} {20,S} {21,S} +10 *2 C u1 p0 c0 {1,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C11H13-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {18,S} +6 C u0 p0 c0 {4,B} {8,B} {19,S} +7 C u0 p0 c0 {5,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {9,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {22,S} +10 C u0 p0 c0 {11,D} {23,S} {24,S} +11 *2 C u1 p0 c0 {1,S} {10,D} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} + +C12H15-46 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {25,S} +11 C u0 p0 c0 {12,D} {26,S} {27,S} +12 *2 C u1 p0 c0 {2,S} {11,D} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} + +C13H17-48 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {13,D} {29,S} {30,S} +13 *2 C u1 p0 c0 {2,S} {12,D} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} + +C12H13-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {2,S} {10,D} {16,S} +5 C u0 p0 c0 {3,B} {7,B} {17,S} +6 C u0 p0 c0 {3,B} {8,B} {18,S} +7 C u0 p0 c0 {5,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {20,S} +9 C u0 p0 c0 {7,B} {8,B} {21,S} +10 C u0 p0 c0 {4,D} {22,S} {23,S} +11 C u0 p0 c0 {12,D} {24,S} {25,S} +12 *2 C u1 p0 c0 {1,S} {11,D} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} + +C13H15-41 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 C u0 p0 c0 {1,S} {11,D} {19,S} +6 C u0 p0 c0 {4,B} {8,B} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {5,D} {25,S} {26,S} +12 C u0 p0 c0 {13,D} {27,S} {28,S} +13 *2 C u1 p0 c0 {2,S} {12,D} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} + +C14H17-48 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 C u0 p0 c0 {1,S} {12,D} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {23,S} +8 C u0 p0 c0 {5,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {6,D} {28,S} {29,S} +13 C u0 p0 c0 {14,D} {30,S} {31,S} +14 *2 C u1 p0 c0 {2,S} {13,D} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} + +C14H15-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {14,S} {16,S} +3 C u0 p0 c0 {2,S} {6,B} {7,B} +4 C u0 p0 c0 {1,S} {11,D} {17,S} +5 C u0 p0 c0 {1,S} {12,D} {18,S} +6 C u0 p0 c0 {3,B} {8,B} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {4,D} {24,S} {25,S} +12 C u0 p0 c0 {5,D} {26,S} {27,S} +13 C u0 p0 c0 {14,D} {28,S} {29,S} +14 *2 C u1 p0 c0 {2,S} {13,D} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} + +C15H17-25 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 C u0 p0 c0 {1,S} {12,D} {20,S} +6 C u0 p0 c0 {1,S} {13,D} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {5,D} {27,S} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 C u0 p0 c0 {15,D} {31,S} {32,S} +15 *2 C u1 p0 c0 {2,S} {14,D} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} + +C16H15-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {16,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 C u0 p0 c0 {3,B} {9,B} {20,S} +6 C u0 p0 c0 {3,B} {10,B} {21,S} +7 C u0 p0 c0 {4,B} {14,B} {26,S} +8 C u0 p0 c0 {4,B} {12,B} {27,S} +9 C u0 p0 c0 {5,B} {11,B} {22,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {24,S} +12 C u0 p0 c0 {8,B} {13,B} {25,S} +13 C u0 p0 c0 {12,B} {14,B} {28,S} +14 C u0 p0 c0 {7,B} {13,B} {29,S} +15 C u0 p0 c0 {16,D} {30,S} {31,S} +16 *2 C u1 p0 c0 {1,S} {15,D} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {15,S} + +C17H17-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {18,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {17,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {8,B} {9,B} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {10,B} {23,S} +7 C u0 p0 c0 {5,B} {11,B} {24,S} +8 C u0 p0 c0 {4,B} {14,B} {31,S} +9 C u0 p0 c0 {4,B} {13,B} {32,S} +10 C u0 p0 c0 {6,B} {12,B} {25,S} +11 C u0 p0 c0 {7,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {9,B} {15,B} {28,S} +14 C u0 p0 c0 {8,B} {15,B} {29,S} +15 C u0 p0 c0 {13,B} {14,B} {30,S} +16 C u0 p0 c0 {17,D} {33,S} {34,S} +17 *2 C u1 p0 c0 {2,S} {16,D} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {16,S} + +C18H19-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {26,S} +8 C u0 p0 c0 {6,B} {12,B} {27,S} +9 C u0 p0 c0 {5,B} {16,B} {34,S} +10 C u0 p0 c0 {5,B} {15,B} {35,S} +11 C u0 p0 c0 {7,B} {13,B} {28,S} +12 C u0 p0 c0 {8,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {15,B} {16,B} {31,S} +15 C u0 p0 c0 {10,B} {14,B} {32,S} +16 C u0 p0 c0 {9,B} {14,B} {33,S} +17 C u0 p0 c0 {18,D} {36,S} {37,S} +18 *2 C u1 p0 c0 {2,S} {17,D} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {17,S} + +C12H11-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {8,B} {20,S} +6 C u0 p0 c0 {7,B} {8,B} {17,S} +7 C u0 p0 c0 {4,B} {6,B} {18,S} +8 C u0 p0 c0 {5,B} {6,B} {19,S} +9 C u0 p0 c0 {10,D} {21,S} {22,S} +10 *2 C u1 p0 c0 {1,S} {9,D} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {23,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {12,S} + +C13H13-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {12,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {9,B} {19,S} +6 C u0 p0 c0 {4,B} {8,B} {23,S} +7 C u0 p0 c0 {8,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {7,B} {21,S} +9 C u0 p0 c0 {5,B} {7,B} {22,S} +10 C u0 p0 c0 {11,D} {24,S} {25,S} +11 *2 C u1 p0 c0 {2,S} {10,D} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {13,S} + +C14H15-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {24,S} +7 C u0 p0 c0 {5,B} {10,B} {26,S} +8 C u0 p0 c0 {6,B} {9,B} {22,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {7,B} {9,B} {25,S} +11 C u0 p0 c0 {12,D} {27,S} {28,S} +12 *2 C u1 p0 c0 {2,S} {11,D} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {14,S} + +C11H11-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *3 C u0 p0 c0 {1,S} {9,D} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {14,S} +5 C u0 p0 c0 {2,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {4,B} {7,B} {18,S} +9 C u0 p0 c0 {3,D} {19,S} {20,S} +10 C u0 p0 c0 {11,D} {21,S} {22,S} +11 *2 C u1 p0 c0 {1,S} {10,D} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} + +C12H13-23 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {17,S} +6 C u0 p0 c0 {4,B} {8,B} {18,S} +7 C u0 p0 c0 {5,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {20,S} +9 C u0 p0 c0 {7,B} {8,B} {21,S} +10 C u0 p0 c0 {3,D} {22,S} {23,S} +11 C u0 p0 c0 {12,D} {24,S} {25,S} +12 *2 C u1 p0 c0 {1,S} {11,D} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} + +C15H13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 C u0 p0 c0 {2,B} {8,B} {17,S} +5 C u0 p0 c0 {2,B} {9,B} {18,S} +6 C u0 p0 c0 {3,B} {12,B} {25,S} +7 C u0 p0 c0 {3,B} {13,B} {26,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {5,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 C u0 p0 c0 {12,B} {13,B} {24,S} +12 C u0 p0 c0 {6,B} {11,B} {22,S} +13 C u0 p0 c0 {7,B} {11,B} {23,S} +14 C u0 p0 c0 {15,D} {27,S} {28,S} +15 *2 C u1 p0 c0 {1,S} {14,D} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {14,S} + +C10H13-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {20,S} +7 C u0 p0 c0 {6,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {9,B} {19,S} +9 C u0 p0 c0 {7,B} {8,B} {21,S} +10 *2 C u1 p0 c0 {1,S} {22,S} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +C11H15-55 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {20,S} +7 C u0 p0 c0 {5,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 *2 C u1 p0 c0 {1,S} {25,S} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} + +C12H17-50 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 *2 C u1 p0 c0 {1,S} {28,S} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C13H19-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 *2 C u1 p0 c0 {2,S} {31,S} {32,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C12H15-47 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 C u0 p0 c0 {2,S} {12,D} {18,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {4,B} {8,B} {21,S} +8 C u0 p0 c0 {7,B} {10,B} {19,S} +9 C u0 p0 c0 {6,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 *2 C u1 p0 c0 {1,S} {24,S} {25,S} +12 C u0 p0 c0 {5,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-49 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {2,S} {13,D} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {26,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {9,B} {11,B} {24,S} +11 C u0 p0 c0 {8,B} {10,B} {25,S} +12 *2 C u1 p0 c0 {1,S} {27,S} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {14,D} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 *2 C u1 p0 c0 {2,S} {30,S} {31,S} +14 C u0 p0 c0 {7,D} {32,S} {33,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C14H17-49 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {2,S} {13,D} {19,S} +6 C u0 p0 c0 {2,S} {14,D} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {24,S} +8 C u0 p0 c0 {4,B} {11,B} {25,S} +9 C u0 p0 c0 {7,B} {10,B} {21,S} +10 C u0 p0 c0 {9,B} {11,B} {22,S} +11 C u0 p0 c0 {8,B} {10,B} {23,S} +12 *2 C u1 p0 c0 {1,S} {26,S} {27,S} +13 C u0 p0 c0 {5,D} {28,S} {29,S} +14 C u0 p0 c0 {6,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-39 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {14,D} {22,S} +7 C u0 p0 c0 {1,S} {15,D} {23,S} +8 C u0 p0 c0 {5,B} {12,B} {25,S} +9 C u0 p0 c0 {5,B} {11,B} {28,S} +10 C u0 p0 c0 {11,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {8,B} {10,B} {27,S} +13 *2 C u1 p0 c0 {2,S} {29,S} {30,S} +14 C u0 p0 c0 {6,D} {31,S} {32,S} +15 C u0 p0 c0 {7,D} {33,S} {34,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H17-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {4,B} {10,B} {22,S} +7 C u0 p0 c0 {4,B} {11,B} {23,S} +8 C u0 p0 c0 {5,B} {14,B} {27,S} +9 C u0 p0 c0 {5,B} {15,B} {30,S} +10 C u0 p0 c0 {6,B} {12,B} {24,S} +11 C u0 p0 c0 {7,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 C u0 p0 c0 {14,B} {15,B} {28,S} +14 C u0 p0 c0 {8,B} {13,B} {29,S} +15 C u0 p0 c0 {9,B} {13,B} {31,S} +16 *2 C u1 p0 c0 {1,S} {32,S} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {16,S} + +C17H19-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 C u0 p0 c0 {5,B} {11,B} {25,S} +8 C u0 p0 c0 {5,B} {12,B} {26,S} +9 C u0 p0 c0 {6,B} {16,B} {30,S} +10 C u0 p0 c0 {6,B} {15,B} {32,S} +11 C u0 p0 c0 {7,B} {13,B} {27,S} +12 C u0 p0 c0 {8,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {15,B} {16,B} {31,S} +15 C u0 p0 c0 {10,B} {14,B} {33,S} +16 C u0 p0 c0 {9,B} {14,B} {34,S} +17 *2 C u1 p0 c0 {1,S} {35,S} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {17,S} + +C18H21-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {18,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {1,S} {10,B} {11,B} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {28,S} +9 C u0 p0 c0 {7,B} {13,B} {29,S} +10 C u0 p0 c0 {6,B} {15,B} {33,S} +11 C u0 p0 c0 {6,B} {17,B} {36,S} +12 C u0 p0 c0 {8,B} {14,B} {30,S} +13 C u0 p0 c0 {9,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {10,B} {16,B} {34,S} +16 C u0 p0 c0 {15,B} {17,B} {35,S} +17 C u0 p0 c0 {11,B} {16,B} {37,S} +18 *2 C u1 p0 c0 {2,S} {38,S} {39,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {18,S} + +C12H13-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {18,S} +6 C u0 p0 c0 {4,B} {9,B} {22,S} +7 C u0 p0 c0 {5,B} {8,B} {19,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {6,B} {8,B} {21,S} +10 *2 C u1 p0 c0 {1,S} {23,S} {24,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {12,S} {14,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {21,S} +7 C u0 p0 c0 {5,B} {10,B} {25,S} +8 C u0 p0 c0 {6,B} {9,B} {22,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {7,B} {9,B} {24,S} +11 *2 C u1 p0 c0 {1,S} {26,S} {27,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-50 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {10,B} {26,S} +8 C u0 p0 c0 {6,B} {11,B} {28,S} +9 C u0 p0 c0 {10,B} {11,B} {24,S} +10 C u0 p0 c0 {7,B} {9,B} {25,S} +11 C u0 p0 c0 {8,B} {9,B} {27,S} +12 *2 C u1 p0 c0 {1,S} {29,S} {30,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C11H13-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *3 C u0 p0 c0 {1,S} {11,D} {15,S} +5 C u0 p0 c0 {3,B} {8,B} {17,S} +6 C u0 p0 c0 {3,B} {7,B} {20,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 C u0 p0 c0 {7,B} {8,B} {19,S} +10 *2 C u1 p0 c0 {1,S} {21,S} {22,S} +11 C u0 p0 c0 {4,D} {23,S} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C12H15-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {12,D} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {10,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {21,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {8,B} {10,B} {22,S} +10 C u0 p0 c0 {6,B} {9,B} {23,S} +11 *2 C u1 p0 c0 {1,S} {24,S} {25,S} +12 C u0 p0 c0 {4,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C15H15-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {3,B} {9,B} {19,S} +6 C u0 p0 c0 {3,B} {10,B} {20,S} +7 C u0 p0 c0 {4,B} {14,B} {27,S} +8 C u0 p0 c0 {4,B} {13,B} {28,S} +9 C u0 p0 c0 {5,B} {11,B} {21,S} +10 C u0 p0 c0 {6,B} {11,B} {22,S} +11 C u0 p0 c0 {9,B} {10,B} {23,S} +12 C u0 p0 c0 {13,B} {14,B} {25,S} +13 C u0 p0 c0 {8,B} {12,B} {24,S} +14 C u0 p0 c0 {7,B} {12,B} {26,S} +15 *2 C u1 p0 c0 {1,S} {29,S} {30,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {15,S} + +C10H12-5 +1 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +2 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,B} {7,B} +5 *2 C u0 p0 c0 {2,S} {3,D} {17,S} +6 C u0 p0 c0 {4,B} {8,B} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {7,S} + +C11H15-56 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} + +C12H17-51 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {5,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {27,S} +9 C u0 p0 c0 {6,B} {11,B} {29,S} +10 C u0 p0 c0 {8,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} + +C13H19-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {1,S} {6,S} {27,S} +9 C u0 p0 c0 {7,B} {11,B} {28,S} +10 C u0 p0 c0 {7,B} {13,B} {30,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {11,B} {13,B} {31,S} +13 C u0 p0 c0 {10,B} {12,B} {32,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} + +C14H21-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {9,S} {27,S} {28,S} {29,S} +8 C u0 p0 c0 {2,S} {10,B} {11,B} +9 *2 C u1 p0 c0 {2,S} {7,S} {30,S} +10 C u0 p0 c0 {8,B} {12,B} {33,S} +11 C u0 p0 c0 {8,B} {14,B} {35,S} +12 C u0 p0 c0 {10,B} {13,B} {31,S} +13 C u0 p0 c0 {12,B} {14,B} {32,S} +14 C u0 p0 c0 {11,B} {13,B} {34,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {11,S} + +C13H17-50 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {22,S} +7 C u0 p0 c0 {2,S} {13,D} {23,S} +8 C u0 p0 c0 {5,B} {12,B} {25,S} +9 C u0 p0 c0 {5,B} {11,B} {28,S} +10 C u0 p0 c0 {11,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {8,B} {10,B} {27,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {1,S} {5,S} {25,S} +8 C u0 p0 c0 {2,S} {14,D} {26,S} +9 C u0 p0 c0 {6,B} {13,B} {27,S} +10 C u0 p0 c0 {6,B} {12,B} {28,S} +11 C u0 p0 c0 {12,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {9,B} {11,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {2,S} {10,B} {11,B} +8 *2 C u1 p0 c0 {2,S} {6,S} {28,S} +9 C u0 p0 c0 {1,S} {15,D} {29,S} +10 C u0 p0 c0 {7,B} {13,B} {30,S} +11 C u0 p0 c0 {7,B} {14,B} {34,S} +12 C u0 p0 c0 {13,B} {14,B} {31,S} +13 C u0 p0 c0 {10,B} {12,B} {32,S} +14 C u0 p0 c0 {11,B} {12,B} {33,S} +15 C u0 p0 c0 {9,D} {35,S} {36,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C15H19-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {23,S} +7 C u0 p0 c0 {2,S} {14,D} {24,S} +8 C u0 p0 c0 {2,S} {15,D} {25,S} +9 C u0 p0 c0 {5,B} {12,B} {27,S} +10 C u0 p0 c0 {5,B} {13,B} {30,S} +11 C u0 p0 c0 {12,B} {13,B} {26,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 C u0 p0 c0 {10,B} {11,B} {29,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {8,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {1,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {1,S} {5,S} {26,S} +8 C u0 p0 c0 {2,S} {15,D} {27,S} +9 C u0 p0 c0 {2,S} {16,D} {28,S} +10 C u0 p0 c0 {6,B} {12,B} {29,S} +11 C u0 p0 c0 {6,B} {14,B} {30,S} +12 C u0 p0 c0 {10,B} {13,B} {31,S} +13 C u0 p0 c0 {12,B} {14,B} {32,S} +14 C u0 p0 c0 {11,B} {13,B} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {9,D} {36,S} {37,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C17H19-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {1,S} {10,B} {11,B} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {4,S} {26,S} +8 C u0 p0 c0 {6,B} {12,B} {27,S} +9 C u0 p0 c0 {6,B} {13,B} {28,S} +10 C u0 p0 c0 {5,B} {17,B} {34,S} +11 C u0 p0 c0 {5,B} {15,B} {35,S} +12 C u0 p0 c0 {8,B} {14,B} {29,S} +13 C u0 p0 c0 {9,B} {14,B} {30,S} +14 C u0 p0 c0 {12,B} {13,B} {31,S} +15 C u0 p0 c0 {11,B} {16,B} {32,S} +16 C u0 p0 c0 {15,B} {17,B} {33,S} +17 C u0 p0 c0 {10,B} {16,B} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {17,S} + +C18H21-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {19,S} +3 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {8,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {1,S} {11,B} {12,B} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {1,S} {5,S} {29,S} +9 C u0 p0 c0 {7,B} {13,B} {30,S} +10 C u0 p0 c0 {7,B} {15,B} {33,S} +11 C u0 p0 c0 {6,B} {16,B} {35,S} +12 C u0 p0 c0 {6,B} {18,B} {38,S} +13 C u0 p0 c0 {9,B} {14,B} {31,S} +14 C u0 p0 c0 {13,B} {15,B} {32,S} +15 C u0 p0 c0 {10,B} {14,B} {34,S} +16 C u0 p0 c0 {11,B} {17,B} {36,S} +17 C u0 p0 c0 {16,B} {18,B} {37,S} +18 C u0 p0 c0 {12,B} {17,B} {39,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {18,S} + +C19H23-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {9,S} {29,S} {30,S} {31,S} +7 C u0 p0 c0 {1,S} {10,B} {11,B} +8 C u0 p0 c0 {2,S} {12,B} {13,B} +9 *2 C u1 p0 c0 {2,S} {6,S} {32,S} +10 C u0 p0 c0 {7,B} {14,B} {34,S} +11 C u0 p0 c0 {7,B} {16,B} {37,S} +12 C u0 p0 c0 {8,B} {19,B} {38,S} +13 C u0 p0 c0 {8,B} {18,B} {40,S} +14 C u0 p0 c0 {10,B} {15,B} {33,S} +15 C u0 p0 c0 {14,B} {16,B} {35,S} +16 C u0 p0 c0 {11,B} {15,B} {36,S} +17 C u0 p0 c0 {18,B} {19,B} {39,S} +18 C u0 p0 c0 {13,B} {17,B} {41,S} +19 C u0 p0 c0 {12,B} {17,B} {42,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {13,S} +41 H u0 p0 c0 {18,S} +42 H u0 p0 c0 {19,S} + +C13H15-43 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {22,S} +7 C u0 p0 c0 {5,B} {11,B} {25,S} +8 C u0 p0 c0 {5,B} {9,B} {26,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {24,S} +11 C u0 p0 c0 {7,B} {10,B} {27,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-51 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {13,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {5,S} {25,S} +8 C u0 p0 c0 {6,B} {11,B} {26,S} +9 C u0 p0 c0 {6,B} {10,B} {30,S} +10 C u0 p0 c0 {9,B} {12,B} {27,S} +11 C u0 p0 c0 {8,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} + +C15H19-41 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {14,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {1,S} {6,S} {28,S} +9 C u0 p0 c0 {7,B} {13,B} {31,S} +10 C u0 p0 c0 {7,B} {12,B} {32,S} +11 C u0 p0 c0 {12,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {9,B} {11,B} {33,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C12H15-49 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {19,S} +6 *3 C u0 p0 c0 {1,S} {12,D} {20,S} +7 C u0 p0 c0 {4,B} {11,B} {24,S} +8 C u0 p0 c0 {4,B} {9,B} {25,S} +9 C u0 p0 c0 {8,B} {10,B} {21,S} +10 C u0 p0 c0 {9,B} {11,B} {22,S} +11 C u0 p0 c0 {7,B} {10,B} {23,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-51 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +5 *3 C u0 p0 c0 {1,S} {3,S} {13,D} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {4,S} {23,S} +8 C u0 p0 c0 {6,B} {12,B} {26,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {11,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {8,B} {10,B} {28,S} +13 C u0 p0 c0 {5,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C16H17-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {3,S} {23,S} +7 C u0 p0 c0 {4,B} {11,B} {24,S} +8 C u0 p0 c0 {4,B} {13,B} {26,S} +9 C u0 p0 c0 {5,B} {15,B} {30,S} +10 C u0 p0 c0 {5,B} {14,B} {31,S} +11 C u0 p0 c0 {7,B} {12,B} {25,S} +12 C u0 p0 c0 {11,B} {13,B} {27,S} +13 C u0 p0 c0 {8,B} {12,B} {28,S} +14 C u0 p0 c0 {10,B} {16,B} {29,S} +15 C u0 p0 c0 {9,B} {16,B} {32,S} +16 C u0 p0 c0 {14,B} {15,B} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} + +C11H14-2 +1 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +2 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *1 C u0 p0 c0 {3,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {10,B} {21,S} +8 C u0 p0 c0 {6,B} {9,B} {24,S} +9 C u0 p0 c0 {8,B} {11,B} {22,S} +10 C u0 p0 c0 {7,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} + +C12H17-52 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {11,B} {25,S} +9 C u0 p0 c0 {7,B} {10,B} {28,S} +10 C u0 p0 c0 {9,B} {12,B} {26,S} +11 C u0 p0 c0 {8,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} + +C13H19-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {13,B} {30,S} +11 C u0 p0 c0 {12,B} {13,B} {28,S} +12 C u0 p0 c0 {9,B} {11,B} {31,S} +13 C u0 p0 c0 {10,B} {11,B} {32,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} + +C14H21-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {8,S} {28,S} {29,S} {30,S} +8 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {12,B} {33,S} +11 C u0 p0 c0 {9,B} {14,B} {35,S} +12 C u0 p0 c0 {10,B} {13,B} {31,S} +13 C u0 p0 c0 {12,B} {14,B} {32,S} +14 C u0 p0 c0 {11,B} {13,B} {34,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {11,S} + +C15H23-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +6 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {9,S} {28,S} {29,S} {30,S} +8 C u0 p0 c0 {9,S} {31,S} {32,S} {33,S} +9 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +10 C u0 p0 c0 {2,S} {11,B} {12,B} +11 C u0 p0 c0 {10,B} {13,B} {34,S} +12 C u0 p0 c0 {10,B} {15,B} {36,S} +13 C u0 p0 c0 {11,B} {14,B} {35,S} +14 C u0 p0 c0 {13,B} {15,B} {37,S} +15 C u0 p0 c0 {12,B} {14,B} {38,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {8,S} +33 H u0 p0 c0 {8,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {13,S} +36 H u0 p0 c0 {12,S} +37 H u0 p0 c0 {14,S} +38 H u0 p0 c0 {15,S} + +C14H19-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 C u0 p0 c0 {2,S} {14,D} {26,S} +9 C u0 p0 c0 {7,B} {12,B} {28,S} +10 C u0 p0 c0 {7,B} {11,B} {29,S} +11 C u0 p0 c0 {10,B} {13,B} {27,S} +12 C u0 p0 c0 {9,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {16,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {10,B} {11,B} +9 C u0 p0 c0 {2,S} {15,D} {29,S} +10 C u0 p0 c0 {8,B} {14,B} {32,S} +11 C u0 p0 c0 {8,B} {13,B} {34,S} +12 C u0 p0 c0 {13,B} {14,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {10,B} {12,B} {33,S} +15 C u0 p0 c0 {9,D} {35,S} {36,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C16H23-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {8,S} {26,S} {27,S} {28,S} +7 C u0 p0 c0 {8,S} {29,S} {30,S} {31,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {2,S} {11,B} {12,B} +10 C u0 p0 c0 {1,S} {16,D} {32,S} +11 C u0 p0 c0 {9,B} {13,B} {34,S} +12 C u0 p0 c0 {9,B} {15,B} {35,S} +13 C u0 p0 c0 {11,B} {14,B} {33,S} +14 C u0 p0 c0 {13,B} {15,B} {36,S} +15 C u0 p0 c0 {12,B} {14,B} {37,S} +16 C u0 p0 c0 {10,D} {38,S} {39,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {12,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {16,S} + +C16H21-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {10,B} {11,B} +8 C u0 p0 c0 {2,S} {15,D} {27,S} +9 C u0 p0 c0 {2,S} {16,D} {28,S} +10 C u0 p0 c0 {7,B} {13,B} {30,S} +11 C u0 p0 c0 {7,B} {14,B} {32,S} +12 C u0 p0 c0 {13,B} {14,B} {29,S} +13 C u0 p0 c0 {10,B} {12,B} {31,S} +14 C u0 p0 c0 {11,B} {12,B} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {9,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C17H23-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {11,B} {12,B} +9 C u0 p0 c0 {2,S} {16,D} {30,S} +10 C u0 p0 c0 {2,S} {17,D} {31,S} +11 C u0 p0 c0 {8,B} {15,B} {33,S} +12 C u0 p0 c0 {8,B} {14,B} {36,S} +13 C u0 p0 c0 {14,B} {15,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {34,S} +15 C u0 p0 c0 {11,B} {13,B} {35,S} +16 C u0 p0 c0 {9,D} {37,S} {38,S} +17 C u0 p0 c0 {10,D} {39,S} {40,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {12,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {17,S} + +C18H21-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {6,S} {27,S} {28,S} {29,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {11,B} {12,B} +8 C u0 p0 c0 {2,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {13,B} {30,S} +10 C u0 p0 c0 {8,B} {14,B} {31,S} +11 C u0 p0 c0 {7,B} {18,B} {35,S} +12 C u0 p0 c0 {7,B} {17,B} {39,S} +13 C u0 p0 c0 {9,B} {15,B} {32,S} +14 C u0 p0 c0 {10,B} {15,B} {33,S} +15 C u0 p0 c0 {13,B} {14,B} {34,S} +16 C u0 p0 c0 {17,B} {18,B} {36,S} +17 C u0 p0 c0 {12,B} {16,B} {37,S} +18 C u0 p0 c0 {11,B} {16,B} {38,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {12,S} + +C19H23-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {20,S} +3 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +6 C u0 p0 c0 {7,S} {30,S} {31,S} {32,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {12,B} {13,B} +9 C u0 p0 c0 {2,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {14,B} {34,S} +11 C u0 p0 c0 {9,B} {16,B} {37,S} +12 C u0 p0 c0 {8,B} {18,B} {39,S} +13 C u0 p0 c0 {8,B} {19,B} {40,S} +14 C u0 p0 c0 {10,B} {15,B} {33,S} +15 C u0 p0 c0 {14,B} {16,B} {35,S} +16 C u0 p0 c0 {11,B} {15,B} {36,S} +17 C u0 p0 c0 {18,B} {19,B} {38,S} +18 C u0 p0 c0 {12,B} {17,B} {41,S} +19 C u0 p0 c0 {13,B} {17,B} {42,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {12,S} +40 H u0 p0 c0 {13,S} +41 H u0 p0 c0 {18,S} +42 H u0 p0 c0 {19,S} + +C20H25-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {27,S} {28,S} {29,S} +6 C u0 p0 c0 {8,S} {30,S} {31,S} {32,S} +7 C u0 p0 c0 {8,S} {33,S} {34,S} {35,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {11,B} {12,B} +10 C u0 p0 c0 {2,S} {13,B} {14,B} +11 C u0 p0 c0 {9,B} {15,B} {37,S} +12 C u0 p0 c0 {9,B} {17,B} {40,S} +13 C u0 p0 c0 {10,B} {18,B} {42,S} +14 C u0 p0 c0 {10,B} {20,B} {45,S} +15 C u0 p0 c0 {11,B} {16,B} {36,S} +16 C u0 p0 c0 {15,B} {17,B} {38,S} +17 C u0 p0 c0 {12,B} {16,B} {39,S} +18 C u0 p0 c0 {13,B} {19,B} {41,S} +19 C u0 p0 c0 {18,B} {20,B} {43,S} +20 C u0 p0 c0 {14,B} {19,B} {44,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {7,S} +34 H u0 p0 c0 {7,S} +35 H u0 p0 c0 {7,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {12,S} +41 H u0 p0 c0 {18,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {19,S} +44 H u0 p0 c0 {20,S} +45 H u0 p0 c0 {14,S} + +C14H17-52 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {27,S} +9 C u0 p0 c0 {7,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {9,B} {11,B} {30,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {16,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {12,B} {31,S} +10 C u0 p0 c0 {8,B} {13,B} {32,S} +11 C u0 p0 c0 {12,B} {13,B} {29,S} +12 C u0 p0 c0 {9,B} {11,B} {30,S} +13 C u0 p0 c0 {10,B} {11,B} {33,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C16H21-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {15,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {8,S} {26,S} {27,S} {28,S} +7 C u0 p0 c0 {8,S} {29,S} {30,S} {31,S} +8 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {12,B} {33,S} +11 C u0 p0 c0 {9,B} {13,B} {34,S} +12 C u0 p0 c0 {10,B} {14,B} {32,S} +13 C u0 p0 c0 {11,B} {14,B} {35,S} +14 C u0 p0 c0 {12,B} {13,B} {36,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {37,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {13,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {16,S} + +C13H17-52 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *3 C u0 p0 c0 {1,S} {13,D} {23,S} +8 C u0 p0 c0 {6,B} {11,B} {26,S} +9 C u0 p0 c0 {6,B} {12,B} {27,S} +10 C u0 p0 c0 {11,B} {12,B} {24,S} +11 C u0 p0 c0 {8,B} {10,B} {25,S} +12 C u0 p0 c0 {9,B} {10,B} {28,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *3 C u0 p0 c0 {1,S} {5,S} {14,D} +8 C u0 p0 c0 {1,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {13,B} {31,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {11,B} {13,B} {29,S} +13 C u0 p0 c0 {10,B} {12,B} {30,S} +14 C u0 p0 c0 {7,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C17H19-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {5,S} {24,S} {25,S} {26,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *3 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {10,B} {11,B} +8 C u0 p0 c0 {6,B} {12,B} {27,S} +9 C u0 p0 c0 {6,B} {14,B} {30,S} +10 C u0 p0 c0 {7,B} {17,B} {32,S} +11 C u0 p0 c0 {7,B} {15,B} {34,S} +12 C u0 p0 c0 {8,B} {13,B} {28,S} +13 C u0 p0 c0 {12,B} {14,B} {29,S} +14 C u0 p0 c0 {9,B} {13,B} {31,S} +15 C u0 p0 c0 {11,B} {16,B} {33,S} +16 C u0 p0 c0 {15,B} {17,B} {35,S} +17 C u0 p0 c0 {10,B} {16,B} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} + +C11H12-4 +1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 *2 C u0 p0 c0 {2,D} {10,S} {15,S} +5 C u0 p0 c0 {3,B} {9,B} {17,S} +6 C u0 p0 c0 {3,B} {7,B} {19,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {5,B} {8,B} {21,S} +10 C u0 p0 c0 {4,S} {11,D} {16,S} +11 C u0 p0 c0 {10,D} {22,S} {23,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} + +C12H15-50 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {11,S} {19,S} +6 C u0 p0 c0 {4,B} {10,B} {21,S} +7 C u0 p0 c0 {4,B} {8,B} {23,S} +8 C u0 p0 c0 {7,B} {9,B} {22,S} +9 C u0 p0 c0 {8,B} {10,B} {24,S} +10 C u0 p0 c0 {6,B} {9,B} {25,S} +11 C u0 p0 c0 {5,S} {12,D} {20,S} +12 C u0 p0 c0 {11,D} {26,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-53 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {12,S} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {6,S} {13,D} {23,S} +13 C u0 p0 c0 {12,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {13,S} {25,S} +8 C u0 p0 c0 {6,B} {10,B} {27,S} +9 C u0 p0 c0 {6,B} {11,B} {28,S} +10 C u0 p0 c0 {8,B} {12,B} {29,S} +11 C u0 p0 c0 {9,B} {12,B} {30,S} +12 C u0 p0 c0 {10,B} {11,B} {31,S} +13 C u0 p0 c0 {7,S} {14,D} {26,S} +14 C u0 p0 c0 {13,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +6 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {14,S} {28,S} +9 C u0 p0 c0 {7,B} {11,B} {30,S} +10 C u0 p0 c0 {7,B} {12,B} {31,S} +11 C u0 p0 c0 {9,B} {13,B} {32,S} +12 C u0 p0 c0 {10,B} {13,B} {33,S} +13 C u0 p0 c0 {11,B} {12,B} {34,S} +14 C u0 p0 c0 {8,S} {15,D} {29,S} +15 C u0 p0 c0 {14,D} {35,S} {36,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C14H17-53 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {12,S} {21,S} +6 C u0 p0 c0 {2,S} {13,D} {20,S} +7 C u0 p0 c0 {4,B} {11,B} {22,S} +8 C u0 p0 c0 {4,B} {9,B} {26,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {7,B} {10,B} {27,S} +12 C u0 p0 c0 {5,S} {14,D} {24,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {12,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-43 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {13,S} {23,S} +7 C u0 p0 c0 {2,S} {14,D} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {26,S} +9 C u0 p0 c0 {5,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {6,S} {15,D} {25,S} +14 C u0 p0 c0 {7,D} {33,S} {34,S} +15 C u0 p0 c0 {13,D} {31,S} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} + +C16H21-25 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {14,S} {26,S} +8 C u0 p0 c0 {1,S} {15,D} {27,S} +9 C u0 p0 c0 {6,B} {11,B} {29,S} +10 C u0 p0 c0 {6,B} {12,B} {30,S} +11 C u0 p0 c0 {9,B} {13,B} {31,S} +12 C u0 p0 c0 {10,B} {13,B} {32,S} +13 C u0 p0 c0 {11,B} {12,B} {33,S} +14 C u0 p0 c0 {7,S} {16,D} {28,S} +15 C u0 p0 c0 {8,D} {36,S} {37,S} +16 C u0 p0 c0 {14,D} {34,S} {35,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {15,S} + +C16H19-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {13,S} {21,S} +6 C u0 p0 c0 {2,S} {14,D} {22,S} +7 C u0 p0 c0 {2,S} {15,D} {23,S} +8 C u0 p0 c0 {4,B} {10,B} {25,S} +9 C u0 p0 c0 {4,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {5,S} {16,D} {24,S} +14 C u0 p0 c0 {6,D} {32,S} {33,S} +15 C u0 p0 c0 {7,D} {34,S} {35,S} +16 C u0 p0 c0 {13,D} {30,S} {31,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {16,S} +31 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} + +C17H21-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {14,S} {26,S} +7 C u0 p0 c0 {2,S} {15,D} {24,S} +8 C u0 p0 c0 {2,S} {16,D} {25,S} +9 C u0 p0 c0 {5,B} {13,B} {31,S} +10 C u0 p0 c0 {5,B} {12,B} {32,S} +11 C u0 p0 c0 {12,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {9,B} {11,B} {29,S} +14 C u0 p0 c0 {6,S} {17,D} {30,S} +15 C u0 p0 c0 {7,D} {33,S} {34,S} +16 C u0 p0 c0 {8,D} {35,S} {36,S} +17 C u0 p0 c0 {14,D} {37,S} {38,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {17,S} + +C18H19-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {2,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {17,S} {24,S} +7 C u0 p0 c0 {4,B} {11,B} {26,S} +8 C u0 p0 c0 {4,B} {12,B} {27,S} +9 C u0 p0 c0 {5,B} {15,B} {31,S} +10 C u0 p0 c0 {5,B} {14,B} {33,S} +11 C u0 p0 c0 {7,B} {13,B} {28,S} +12 C u0 p0 c0 {8,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {10,B} {16,B} {32,S} +15 C u0 p0 c0 {9,B} {16,B} {34,S} +16 C u0 p0 c0 {14,B} {15,B} {35,S} +17 C u0 p0 c0 {6,S} {18,D} {25,S} +18 C u0 p0 c0 {17,D} {36,S} {37,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {17,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {18,S} + +C19H21-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {2,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {1,S} {18,S} {27,S} +8 C u0 p0 c0 {5,B} {12,B} {29,S} +9 C u0 p0 c0 {5,B} {13,B} {30,S} +10 C u0 p0 c0 {6,B} {15,B} {34,S} +11 C u0 p0 c0 {6,B} {17,B} {38,S} +12 C u0 p0 c0 {8,B} {14,B} {31,S} +13 C u0 p0 c0 {9,B} {14,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {33,S} +15 C u0 p0 c0 {10,B} {16,B} {35,S} +16 C u0 p0 c0 {15,B} {17,B} {36,S} +17 C u0 p0 c0 {11,B} {16,B} {37,S} +18 C u0 p0 c0 {7,S} {19,D} {28,S} +19 C u0 p0 c0 {18,D} {39,S} {40,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {18,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {11,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {19,S} + +C20H23-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +4 C u0 p0 c0 {1,S} {27,S} {28,S} {29,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {11,B} {12,B} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {19,S} {30,S} +9 C u0 p0 c0 {7,B} {13,B} {32,S} +10 C u0 p0 c0 {7,B} {14,B} {33,S} +11 C u0 p0 c0 {6,B} {18,B} {40,S} +12 C u0 p0 c0 {6,B} {16,B} {41,S} +13 C u0 p0 c0 {9,B} {15,B} {34,S} +14 C u0 p0 c0 {10,B} {15,B} {35,S} +15 C u0 p0 c0 {13,B} {14,B} {36,S} +16 C u0 p0 c0 {12,B} {17,B} {37,S} +17 C u0 p0 c0 {16,B} {18,B} {38,S} +18 C u0 p0 c0 {11,B} {17,B} {39,S} +19 C u0 p0 c0 {8,S} {20,D} {31,S} +20 C u0 p0 c0 {19,D} {42,S} {43,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {19,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {12,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {20,S} + +C14H15-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {11,S} {20,S} +6 C u0 p0 c0 {4,B} {10,B} {24,S} +7 C u0 p0 c0 {4,B} {8,B} {25,S} +8 C u0 p0 c0 {7,B} {9,B} {22,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {6,B} {9,B} {26,S} +11 C u0 p0 c0 {5,S} {12,D} {21,S} +12 C u0 p0 c0 {11,D} {27,S} {28,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {16,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {12,S} {23,S} +7 C u0 p0 c0 {5,B} {10,B} {26,S} +8 C u0 p0 c0 {5,B} {11,B} {29,S} +9 C u0 p0 c0 {10,B} {11,B} {25,S} +10 C u0 p0 c0 {7,B} {9,B} {27,S} +11 C u0 p0 c0 {8,B} {9,B} {28,S} +12 C u0 p0 c0 {6,S} {13,D} {24,S} +13 C u0 p0 c0 {12,D} {30,S} {31,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {15,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {13,S} {26,S} +8 C u0 p0 c0 {6,B} {11,B} {30,S} +9 C u0 p0 c0 {6,B} {10,B} {31,S} +10 C u0 p0 c0 {9,B} {12,B} {28,S} +11 C u0 p0 c0 {8,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {32,S} +13 C u0 p0 c0 {7,S} {14,D} {27,S} +14 C u0 p0 c0 {13,D} {33,S} {34,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C13H15-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {1,S} {11,S} {18,S} +5 *3 C u0 p0 c0 {1,S} {12,D} {17,S} +6 C u0 p0 c0 {3,B} {8,B} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {4,S} {13,D} {23,S} +12 C u0 p0 c0 {5,D} {25,S} {26,S} +13 C u0 p0 c0 {11,D} {27,S} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C14H17-54 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {13,D} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {12,S} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {5,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {6,S} {14,D} {24,S} +13 C u0 p0 c0 {4,D} {28,S} {29,S} +14 C u0 p0 c0 {12,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C17H17-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 *3 C u0 p0 c0 {1,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {16,S} {21,S} +6 C u0 p0 c0 {3,B} {10,B} {23,S} +7 C u0 p0 c0 {3,B} {11,B} {24,S} +8 C u0 p0 c0 {4,B} {14,B} {31,S} +9 C u0 p0 c0 {4,B} {15,B} {32,S} +10 C u0 p0 c0 {6,B} {12,B} {25,S} +11 C u0 p0 c0 {7,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {14,B} {15,B} {29,S} +14 C u0 p0 c0 {8,B} {13,B} {28,S} +15 C u0 p0 c0 {9,B} {13,B} {30,S} +16 C u0 p0 c0 {5,S} {17,D} {22,S} +17 C u0 p0 c0 {16,D} {33,S} {34,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {16,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {17,S} + +C12H14-2 +1 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *2 C u0 p0 c0 {2,S} {3,D} {8,S} +5 C u0 p0 c0 {3,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {10,B} {20,S} +7 C u0 p0 c0 {5,B} {11,B} {22,S} +8 C u0 p0 c0 {4,S} {12,D} {19,S} +9 C u0 p0 c0 {10,B} {11,B} {21,S} +10 C u0 p0 c0 {6,B} {9,B} {23,S} +11 C u0 p0 c0 {7,B} {9,B} {24,S} +12 C u0 p0 c0 {8,D} {25,S} {26,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} + +C13H17-54 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {24,S} +8 C u0 p0 c0 {6,B} {12,B} {26,S} +9 C u0 p0 c0 {5,S} {13,D} {23,S} +10 C u0 p0 c0 {11,B} {12,B} {25,S} +11 C u0 p0 c0 {7,B} {10,B} {27,S} +12 C u0 p0 c0 {8,B} {10,B} {28,S} +13 C u0 p0 c0 {9,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {11,B} {27,S} +9 C u0 p0 c0 {7,B} {12,B} {28,S} +10 C u0 p0 c0 {6,S} {14,D} {26,S} +11 C u0 p0 c0 {8,B} {13,B} {29,S} +12 C u0 p0 c0 {9,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {10,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C15H21-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {11,S} +8 C u0 p0 c0 {1,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {12,B} {30,S} +10 C u0 p0 c0 {8,B} {13,B} {31,S} +11 C u0 p0 c0 {7,S} {15,D} {29,S} +12 C u0 p0 c0 {9,B} {14,B} {32,S} +13 C u0 p0 c0 {10,B} {14,B} {33,S} +14 C u0 p0 c0 {12,B} {13,B} {34,S} +15 C u0 p0 c0 {11,D} {35,S} {36,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} + +C16H23-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {29,S} {30,S} {31,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {12,S} +9 C u0 p0 c0 {2,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {13,B} {33,S} +11 C u0 p0 c0 {9,B} {14,B} {34,S} +12 C u0 p0 c0 {8,S} {16,D} {32,S} +13 C u0 p0 c0 {10,B} {15,B} {35,S} +14 C u0 p0 c0 {11,B} {15,B} {36,S} +15 C u0 p0 c0 {13,B} {14,B} {37,S} +16 C u0 p0 c0 {12,D} {38,S} {39,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {13,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {16,S} + +C15H19-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {10,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {2,S} {14,D} {24,S} +8 C u0 p0 c0 {6,B} {13,B} {27,S} +9 C u0 p0 c0 {6,B} {11,B} {30,S} +10 C u0 p0 c0 {5,S} {15,D} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {11,B} {13,B} {26,S} +13 C u0 p0 c0 {8,B} {12,B} {29,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {10,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {11,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 C u0 p0 c0 {2,S} {15,D} {27,S} +9 C u0 p0 c0 {7,B} {14,B} {29,S} +10 C u0 p0 c0 {7,B} {12,B} {30,S} +11 C u0 p0 c0 {6,S} {16,D} {32,S} +12 C u0 p0 c0 {10,B} {13,B} {28,S} +13 C u0 p0 c0 {12,B} {14,B} {31,S} +14 C u0 p0 c0 {9,B} {13,B} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {11,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C17H23-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {12,S} +8 C u0 p0 c0 {2,S} {10,B} {11,B} +9 C u0 p0 c0 {1,S} {16,D} {30,S} +10 C u0 p0 c0 {8,B} {15,B} {34,S} +11 C u0 p0 c0 {8,B} {14,B} {36,S} +12 C u0 p0 c0 {7,S} {17,D} {33,S} +13 C u0 p0 c0 {14,B} {15,B} {31,S} +14 C u0 p0 c0 {11,B} {13,B} {32,S} +15 C u0 p0 c0 {10,B} {13,B} {35,S} +16 C u0 p0 c0 {9,D} {37,S} {38,S} +17 C u0 p0 c0 {12,D} {39,S} {40,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {17,S} + +C17H21-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {11,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 C u0 p0 c0 {2,S} {15,D} {25,S} +8 C u0 p0 c0 {2,S} {16,D} {26,S} +9 C u0 p0 c0 {6,B} {13,B} {31,S} +10 C u0 p0 c0 {6,B} {12,B} {32,S} +11 C u0 p0 c0 {5,S} {17,D} {27,S} +12 C u0 p0 c0 {10,B} {14,B} {28,S} +13 C u0 p0 c0 {9,B} {14,B} {29,S} +14 C u0 p0 c0 {12,B} {13,B} {30,S} +15 C u0 p0 c0 {7,D} {33,S} {34,S} +16 C u0 p0 c0 {8,D} {35,S} {36,S} +17 C u0 p0 c0 {11,D} {37,S} {38,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {17,S} + +C18H23-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {6,S} {25,S} {26,S} {27,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +7 C u0 p0 c0 {1,S} {10,B} {11,B} +8 C u0 p0 c0 {2,S} {16,D} {28,S} +9 C u0 p0 c0 {2,S} {17,D} {29,S} +10 C u0 p0 c0 {7,B} {13,B} {30,S} +11 C u0 p0 c0 {7,B} {14,B} {34,S} +12 C u0 p0 c0 {6,S} {18,D} {31,S} +13 C u0 p0 c0 {10,B} {15,B} {32,S} +14 C u0 p0 c0 {11,B} {15,B} {33,S} +15 C u0 p0 c0 {13,B} {14,B} {35,S} +16 C u0 p0 c0 {8,D} {36,S} {37,S} +17 C u0 p0 c0 {9,D} {38,S} {39,S} +18 C u0 p0 c0 {12,D} {40,S} {41,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {18,S} + +C19H21-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {20,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {5,S} {25,S} {26,S} {27,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {12,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {2,S} {10,B} {11,B} +8 C u0 p0 c0 {6,B} {13,B} {29,S} +9 C u0 p0 c0 {6,B} {14,B} {30,S} +10 C u0 p0 c0 {7,B} {16,B} {35,S} +11 C u0 p0 c0 {7,B} {18,B} {36,S} +12 C u0 p0 c0 {5,S} {19,D} {28,S} +13 C u0 p0 c0 {8,B} {15,B} {31,S} +14 C u0 p0 c0 {9,B} {15,B} {32,S} +15 C u0 p0 c0 {13,B} {14,B} {33,S} +16 C u0 p0 c0 {10,B} {17,B} {34,S} +17 C u0 p0 c0 {16,B} {18,B} {37,S} +18 C u0 p0 c0 {11,B} {17,B} {38,S} +19 C u0 p0 c0 {12,D} {39,S} {40,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {19,S} + +C20H23-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {2,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {6,S} {28,S} {29,S} {30,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 C u0 p0 c0 {2,S} {11,B} {12,B} +9 C u0 p0 c0 {7,B} {14,B} {32,S} +10 C u0 p0 c0 {7,B} {15,B} {33,S} +11 C u0 p0 c0 {8,B} {18,B} {40,S} +12 C u0 p0 c0 {8,B} {19,B} {41,S} +13 C u0 p0 c0 {6,S} {20,D} {31,S} +14 C u0 p0 c0 {9,B} {16,B} {34,S} +15 C u0 p0 c0 {10,B} {16,B} {35,S} +16 C u0 p0 c0 {14,B} {15,B} {36,S} +17 C u0 p0 c0 {18,B} {19,B} {37,S} +18 C u0 p0 c0 {11,B} {17,B} {38,S} +19 C u0 p0 c0 {12,B} {17,B} {39,S} +20 C u0 p0 c0 {13,D} {42,S} {43,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {12,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {20,S} + +C21H25-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +4 C u0 p0 c0 {1,S} {28,S} {29,S} {30,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {31,S} {32,S} {33,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {14,S} +8 C u0 p0 c0 {1,S} {12,B} {13,B} +9 C u0 p0 c0 {2,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {15,B} {35,S} +11 C u0 p0 c0 {9,B} {16,B} {36,S} +12 C u0 p0 c0 {8,B} {18,B} {41,S} +13 C u0 p0 c0 {8,B} {19,B} {44,S} +14 C u0 p0 c0 {7,S} {21,D} {34,S} +15 C u0 p0 c0 {10,B} {17,B} {37,S} +16 C u0 p0 c0 {11,B} {17,B} {38,S} +17 C u0 p0 c0 {15,B} {16,B} {39,S} +18 C u0 p0 c0 {12,B} {20,B} {40,S} +19 C u0 p0 c0 {13,B} {20,B} {42,S} +20 C u0 p0 c0 {18,B} {19,B} {43,S} +21 C u0 p0 c0 {14,D} {45,S} {46,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {4,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {6,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {12,S} +42 H u0 p0 c0 {19,S} +43 H u0 p0 c0 {20,S} +44 H u0 p0 c0 {13,S} +45 H u0 p0 c0 {21,S} +46 H u0 p0 c0 {21,S} + +C15H17-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {14,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {10,B} {26,S} +8 C u0 p0 c0 {6,B} {11,B} {27,S} +9 C u0 p0 c0 {5,S} {13,D} {25,S} +10 C u0 p0 c0 {7,B} {12,B} {24,S} +11 C u0 p0 c0 {8,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {9,D} {30,S} {31,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {17,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {27,S} +9 C u0 p0 c0 {7,B} {11,B} {30,S} +10 C u0 p0 c0 {6,S} {14,D} {29,S} +11 C u0 p0 c0 {9,B} {13,B} {28,S} +12 C u0 p0 c0 {8,B} {13,B} {31,S} +13 C u0 p0 c0 {11,B} {12,B} {32,S} +14 C u0 p0 c0 {10,D} {33,S} {34,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C17H21-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {16,S} +3 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {11,S} +8 C u0 p0 c0 {1,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {14,B} {30,S} +10 C u0 p0 c0 {8,B} {12,B} {32,S} +11 C u0 p0 c0 {7,S} {15,D} {31,S} +12 C u0 p0 c0 {10,B} {13,B} {33,S} +13 C u0 p0 c0 {12,B} {14,B} {34,S} +14 C u0 p0 c0 {9,B} {13,B} {35,S} +15 C u0 p0 c0 {11,D} {36,S} {37,S} +16 C u0 p0 c0 {2,S} {17,T} +17 C u0 p0 c0 {16,T} {38,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {17,S} + +C14H17-55 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *3 C u0 p0 c0 {1,S} {13,D} {21,S} +7 C u0 p0 c0 {5,B} {10,B} {22,S} +8 C u0 p0 c0 {5,B} {11,B} {23,S} +9 C u0 p0 c0 {4,S} {14,D} {25,S} +10 C u0 p0 c0 {7,B} {12,B} {24,S} +11 C u0 p0 c0 {8,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {6,D} {28,S} {29,S} +14 C u0 p0 c0 {9,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-45 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {10,S} +6 *3 C u0 p0 c0 {1,S} {3,S} {14,D} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {13,B} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {29,S} +10 C u0 p0 c0 {5,S} {15,D} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {11,B} {13,B} {27,S} +13 C u0 p0 c0 {8,B} {12,B} {30,S} +14 C u0 p0 c0 {6,D} {31,S} {32,S} +15 C u0 p0 c0 {10,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C18H19-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +3 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *3 C u0 p0 c0 {1,S} {9,B} {10,B} +7 C u0 p0 c0 {5,B} {12,B} {26,S} +8 C u0 p0 c0 {5,B} {13,B} {27,S} +9 C u0 p0 c0 {6,B} {16,B} {34,S} +10 C u0 p0 c0 {6,B} {17,B} {35,S} +11 C u0 p0 c0 {4,S} {18,D} {25,S} +12 C u0 p0 c0 {7,B} {14,B} {28,S} +13 C u0 p0 c0 {8,B} {14,B} {29,S} +14 C u0 p0 c0 {12,B} {13,B} {30,S} +15 C u0 p0 c0 {16,B} {17,B} {33,S} +16 C u0 p0 c0 {9,B} {15,B} {31,S} +17 C u0 p0 c0 {10,B} {15,B} {32,S} +18 C u0 p0 c0 {11,D} {36,S} {37,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {17,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {18,S} + +C13H14-2 +1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u0 p0 c0 {2,D} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {10,B} {20,S} +6 C u0 p0 c0 {4,B} {11,B} {22,S} +7 C u0 p0 c0 {3,S} {12,D} {17,S} +8 C u0 p0 c0 {3,S} {13,D} {18,S} +9 C u0 p0 c0 {10,B} {11,B} {19,S} +10 C u0 p0 c0 {5,B} {9,B} {21,S} +11 C u0 p0 c0 {6,B} {9,B} {23,S} +12 C u0 p0 c0 {7,D} {24,S} {25,S} +13 C u0 p0 c0 {8,D} {26,S} {27,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {13,S} + +C14H17-56 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {11,B} {24,S} +7 C u0 p0 c0 {5,B} {12,B} {26,S} +8 C u0 p0 c0 {4,S} {13,D} {21,S} +9 C u0 p0 c0 {4,S} {14,D} {22,S} +10 C u0 p0 c0 {11,B} {12,B} {23,S} +11 C u0 p0 c0 {6,B} {10,B} {25,S} +12 C u0 p0 c0 {7,B} {10,B} {27,S} +13 C u0 p0 c0 {8,D} {28,S} {29,S} +14 C u0 p0 c0 {9,D} {30,S} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} + +C15H19-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {26,S} +8 C u0 p0 c0 {6,B} {12,B} {27,S} +9 C u0 p0 c0 {5,S} {14,D} {24,S} +10 C u0 p0 c0 {5,S} {15,D} {25,S} +11 C u0 p0 c0 {7,B} {13,B} {28,S} +12 C u0 p0 c0 {8,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {9,D} {31,S} {32,S} +15 C u0 p0 c0 {10,D} {33,S} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {15,S} + +C16H21-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {29,S} +9 C u0 p0 c0 {7,B} {13,B} {30,S} +10 C u0 p0 c0 {6,S} {15,D} {27,S} +11 C u0 p0 c0 {6,S} {16,D} {28,S} +12 C u0 p0 c0 {8,B} {14,B} {31,S} +13 C u0 p0 c0 {9,B} {14,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {33,S} +15 C u0 p0 c0 {10,D} {34,S} {35,S} +16 C u0 p0 c0 {11,D} {36,S} {37,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {16,S} + +C17H23-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {1,S} {27,S} {28,S} {29,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {2,S} {11,S} {12,S} +8 C u0 p0 c0 {2,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {13,B} {32,S} +10 C u0 p0 c0 {8,B} {14,B} {33,S} +11 C u0 p0 c0 {7,S} {16,D} {30,S} +12 C u0 p0 c0 {7,S} {17,D} {31,S} +13 C u0 p0 c0 {9,B} {15,B} {34,S} +14 C u0 p0 c0 {10,B} {15,B} {35,S} +15 C u0 p0 c0 {13,B} {14,B} {36,S} +16 C u0 p0 c0 {11,D} {37,S} {38,S} +17 C u0 p0 c0 {12,D} {39,S} {40,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {17,S} + +C16H19-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {2,S} {14,D} {22,S} +7 C u0 p0 c0 {5,B} {11,B} {25,S} +8 C u0 p0 c0 {5,B} {12,B} {26,S} +9 C u0 p0 c0 {4,S} {15,D} {23,S} +10 C u0 p0 c0 {4,S} {16,D} {24,S} +11 C u0 p0 c0 {7,B} {13,B} {27,S} +12 C u0 p0 c0 {8,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {6,D} {34,S} {35,S} +15 C u0 p0 c0 {9,D} {30,S} {31,S} +16 C u0 p0 c0 {10,D} {32,S} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {14,S} + +C17H21-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {2,S} {15,D} {25,S} +8 C u0 p0 c0 {6,B} {12,B} {28,S} +9 C u0 p0 c0 {6,B} {13,B} {29,S} +10 C u0 p0 c0 {5,S} {16,D} {26,S} +11 C u0 p0 c0 {5,S} {17,D} {27,S} +12 C u0 p0 c0 {8,B} {14,B} {30,S} +13 C u0 p0 c0 {9,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {7,D} {37,S} {38,S} +16 C u0 p0 c0 {10,D} {33,S} {34,S} +17 C u0 p0 c0 {11,D} {35,S} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {15,S} + +C18H23-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 C u0 p0 c0 {1,S} {16,D} {28,S} +9 C u0 p0 c0 {7,B} {13,B} {31,S} +10 C u0 p0 c0 {7,B} {14,B} {32,S} +11 C u0 p0 c0 {6,S} {17,D} {29,S} +12 C u0 p0 c0 {6,S} {18,D} {30,S} +13 C u0 p0 c0 {9,B} {15,B} {33,S} +14 C u0 p0 c0 {10,B} {15,B} {34,S} +15 C u0 p0 c0 {13,B} {14,B} {35,S} +16 C u0 p0 c0 {8,D} {40,S} {41,S} +17 C u0 p0 c0 {11,D} {36,S} {37,S} +18 C u0 p0 c0 {12,D} {38,S} {39,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {16,S} +41 H u0 p0 c0 {16,S} + +C18H21-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {2,S} {16,D} {23,S} +7 C u0 p0 c0 {2,S} {15,D} {24,S} +8 C u0 p0 c0 {5,B} {12,B} {27,S} +9 C u0 p0 c0 {5,B} {13,B} {28,S} +10 C u0 p0 c0 {4,S} {17,D} {25,S} +11 C u0 p0 c0 {4,S} {18,D} {26,S} +12 C u0 p0 c0 {8,B} {14,B} {29,S} +13 C u0 p0 c0 {9,B} {14,B} {30,S} +14 C u0 p0 c0 {12,B} {13,B} {31,S} +15 C u0 p0 c0 {7,D} {36,S} {37,S} +16 C u0 p0 c0 {6,D} {38,S} {39,S} +17 C u0 p0 c0 {10,D} {32,S} {33,S} +18 C u0 p0 c0 {11,D} {34,S} {35,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {17,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {18,S} +35 H u0 p0 c0 {18,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {16,S} + +C19H23-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 *2 C u1 p0 c0 {1,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 C u0 p0 c0 {2,S} {16,D} {26,S} +8 C u0 p0 c0 {2,S} {17,D} {27,S} +9 C u0 p0 c0 {6,B} {13,B} {30,S} +10 C u0 p0 c0 {6,B} {14,B} {33,S} +11 C u0 p0 c0 {5,S} {18,D} {28,S} +12 C u0 p0 c0 {5,S} {19,D} {34,S} +13 C u0 p0 c0 {9,B} {15,B} {29,S} +14 C u0 p0 c0 {10,B} {15,B} {31,S} +15 C u0 p0 c0 {13,B} {14,B} {32,S} +16 C u0 p0 c0 {7,D} {35,S} {36,S} +17 C u0 p0 c0 {8,D} {37,S} {38,S} +18 C u0 p0 c0 {11,D} {39,S} {40,S} +19 C u0 p0 c0 {12,D} {41,S} {42,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {12,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {19,S} +42 H u0 p0 c0 {19,S} + +C20H21-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {21,S} {22,S} +3 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +4 *2 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 C u0 p0 c0 {5,B} {13,B} {28,S} +8 C u0 p0 c0 {5,B} {14,B} {29,S} +9 C u0 p0 c0 {6,B} {16,B} {35,S} +10 C u0 p0 c0 {6,B} {17,B} {37,S} +11 C u0 p0 c0 {4,S} {19,D} {26,S} +12 C u0 p0 c0 {4,S} {20,D} {27,S} +13 C u0 p0 c0 {7,B} {15,B} {30,S} +14 C u0 p0 c0 {8,B} {15,B} {31,S} +15 C u0 p0 c0 {13,B} {14,B} {32,S} +16 C u0 p0 c0 {9,B} {18,B} {33,S} +17 C u0 p0 c0 {10,B} {18,B} {34,S} +18 C u0 p0 c0 {16,B} {17,B} {36,S} +19 C u0 p0 c0 {11,D} {38,S} {39,S} +20 C u0 p0 c0 {12,D} {40,S} {41,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {17,S} +35 H u0 p0 c0 {9,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {10,S} +38 H u0 p0 c0 {19,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {20,S} +41 H u0 p0 c0 {20,S} + +C21H23-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {22,S} +3 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +4 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +5 *2 C u1 p0 c0 {1,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {2,S} {10,B} {11,B} +8 C u0 p0 c0 {6,B} {14,B} {31,S} +9 C u0 p0 c0 {6,B} {15,B} {32,S} +10 C u0 p0 c0 {7,B} {18,B} {38,S} +11 C u0 p0 c0 {7,B} {17,B} {39,S} +12 C u0 p0 c0 {5,S} {20,D} {29,S} +13 C u0 p0 c0 {5,S} {21,D} {30,S} +14 C u0 p0 c0 {8,B} {16,B} {33,S} +15 C u0 p0 c0 {9,B} {16,B} {34,S} +16 C u0 p0 c0 {14,B} {15,B} {35,S} +17 C u0 p0 c0 {11,B} {19,B} {36,S} +18 C u0 p0 c0 {10,B} {19,B} {37,S} +19 C u0 p0 c0 {17,B} {18,B} {40,S} +20 C u0 p0 c0 {12,D} {41,S} {42,S} +21 C u0 p0 c0 {13,D} {43,S} {44,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {10,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {19,S} +41 H u0 p0 c0 {20,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {21,S} +44 H u0 p0 c0 {21,S} + +C22H25-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +4 C u0 p0 c0 {1,S} {29,S} {30,S} {31,S} +5 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {1,S} {11,B} {12,B} +7 *2 C u1 p0 c0 {2,S} {13,S} {14,S} +8 C u0 p0 c0 {2,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {15,B} {34,S} +10 C u0 p0 c0 {8,B} {16,B} {35,S} +11 C u0 p0 c0 {6,B} {18,B} {40,S} +12 C u0 p0 c0 {6,B} {19,B} {42,S} +13 C u0 p0 c0 {7,S} {21,D} {32,S} +14 C u0 p0 c0 {7,S} {22,D} {33,S} +15 C u0 p0 c0 {9,B} {17,B} {36,S} +16 C u0 p0 c0 {10,B} {17,B} {37,S} +17 C u0 p0 c0 {15,B} {16,B} {38,S} +18 C u0 p0 c0 {11,B} {20,B} {39,S} +19 C u0 p0 c0 {12,B} {20,B} {41,S} +20 C u0 p0 c0 {18,B} {19,B} {43,S} +21 C u0 p0 c0 {13,D} {44,S} {45,S} +22 C u0 p0 c0 {14,D} {46,S} {47,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {3,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {4,S} +31 H u0 p0 c0 {4,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {19,S} +42 H u0 p0 c0 {12,S} +43 H u0 p0 c0 {20,S} +44 H u0 p0 c0 {21,S} +45 H u0 p0 c0 {21,S} +46 H u0 p0 c0 {22,S} +47 H u0 p0 c0 {22,S} + +C16H17-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {15,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {12,B} {23,S} +7 C u0 p0 c0 {5,B} {11,B} {24,S} +8 C u0 p0 c0 {4,S} {13,D} {25,S} +9 C u0 p0 c0 {4,S} {14,D} {28,S} +10 C u0 p0 c0 {11,B} {12,B} {22,S} +11 C u0 p0 c0 {7,B} {10,B} {26,S} +12 C u0 p0 c0 {6,B} {10,B} {27,S} +13 C u0 p0 c0 {8,D} {29,S} {30,S} +14 C u0 p0 c0 {9,D} {31,S} {32,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} + +C17H19-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {16,S} {18,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {26,S} +8 C u0 p0 c0 {6,B} {12,B} {28,S} +9 C u0 p0 c0 {5,S} {15,D} {30,S} +10 C u0 p0 c0 {5,S} {14,D} {31,S} +11 C u0 p0 c0 {7,B} {13,B} {25,S} +12 C u0 p0 c0 {8,B} {13,B} {27,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {10,D} {32,S} {33,S} +15 C u0 p0 c0 {9,D} {34,S} {35,S} +16 C u0 p0 c0 {2,S} {17,T} +17 C u0 p0 c0 {16,T} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} + +C18H21-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {17,S} +3 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +6 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {28,S} +9 C u0 p0 c0 {7,B} {14,B} {34,S} +10 C u0 p0 c0 {6,S} {16,D} {32,S} +11 C u0 p0 c0 {6,S} {15,D} {33,S} +12 C u0 p0 c0 {8,B} {13,B} {29,S} +13 C u0 p0 c0 {12,B} {14,B} {30,S} +14 C u0 p0 c0 {9,B} {13,B} {31,S} +15 C u0 p0 c0 {11,D} {35,S} {36,S} +16 C u0 p0 c0 {10,D} {37,S} {38,S} +17 C u0 p0 c0 {2,S} {18,T} +18 C u0 p0 c0 {17,T} {39,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {18,S} + +C15H17-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *3 C u0 p0 c0 {1,S} {13,D} {19,S} +6 C u0 p0 c0 {4,B} {12,B} {24,S} +7 C u0 p0 c0 {4,B} {10,B} {25,S} +8 C u0 p0 c0 {3,S} {14,D} {21,S} +9 C u0 p0 c0 {3,S} {15,D} {23,S} +10 C u0 p0 c0 {7,B} {11,B} {20,S} +11 C u0 p0 c0 {10,B} {12,B} {22,S} +12 C u0 p0 c0 {6,B} {11,B} {26,S} +13 C u0 p0 c0 {5,D} {27,S} {28,S} +14 C u0 p0 c0 {8,D} {29,S} {30,S} +15 C u0 p0 c0 {9,D} {31,S} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {15,S} + +C16H19-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {4,S} {20,S} {21,S} {22,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {14,D} +5 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {27,S} +8 C u0 p0 c0 {6,B} {13,B} {29,S} +9 C u0 p0 c0 {5,S} {16,D} {25,S} +10 C u0 p0 c0 {5,S} {15,D} {28,S} +11 C u0 p0 c0 {7,B} {12,B} {23,S} +12 C u0 p0 c0 {11,B} {13,B} {24,S} +13 C u0 p0 c0 {8,B} {12,B} {26,S} +14 C u0 p0 c0 {4,D} {30,S} {31,S} +15 C u0 p0 c0 {10,D} {32,S} {33,S} +16 C u0 p0 c0 {9,D} {34,S} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {16,S} + +C19H19-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +3 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *3 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {4,B} {12,B} {25,S} +7 C u0 p0 c0 {4,B} {13,B} {26,S} +8 C u0 p0 c0 {5,B} {17,B} {33,S} +9 C u0 p0 c0 {5,B} {16,B} {34,S} +10 C u0 p0 c0 {3,S} {18,D} {23,S} +11 C u0 p0 c0 {3,S} {19,D} {24,S} +12 C u0 p0 c0 {6,B} {14,B} {27,S} +13 C u0 p0 c0 {7,B} {14,B} {28,S} +14 C u0 p0 c0 {12,B} {13,B} {29,S} +15 C u0 p0 c0 {16,B} {17,B} {31,S} +16 C u0 p0 c0 {9,B} {15,B} {30,S} +17 C u0 p0 c0 {8,B} {15,B} {32,S} +18 C u0 p0 c0 {10,D} {35,S} {36,S} +19 C u0 p0 c0 {11,D} {37,S} {38,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {16,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {17,S} +33 H u0 p0 c0 {8,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {18,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {19,S} +38 H u0 p0 c0 {19,S} + +C15H14-2 +1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {6,B} {8,B} +4 C u0 p0 c0 {5,S} {7,B} {9,B} +5 *2 C u0 p0 c0 {2,D} {4,S} {19,S} +6 C u0 p0 c0 {3,B} {10,B} {20,S} +7 C u0 p0 c0 {4,B} {13,B} {24,S} +8 C u0 p0 c0 {3,B} {14,B} {25,S} +9 C u0 p0 c0 {4,B} {11,B} {29,S} +10 C u0 p0 c0 {6,B} {15,B} {21,S} +11 C u0 p0 c0 {9,B} {12,B} {22,S} +12 C u0 p0 c0 {11,B} {13,B} {23,S} +13 C u0 p0 c0 {7,B} {12,B} {26,S} +14 C u0 p0 c0 {8,B} {15,B} {27,S} +15 C u0 p0 c0 {10,B} {14,B} {28,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {15,S} +29 H u0 p0 c0 {9,S} + +C16H17-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {23,S} +7 C u0 p0 c0 {4,B} {11,B} {24,S} +8 C u0 p0 c0 {4,B} {15,B} {29,S} +9 C u0 p0 c0 {5,B} {14,B} {28,S} +10 C u0 p0 c0 {5,B} {12,B} {33,S} +11 C u0 p0 c0 {7,B} {16,B} {25,S} +12 C u0 p0 c0 {10,B} {13,B} {26,S} +13 C u0 p0 c0 {12,B} {14,B} {27,S} +14 C u0 p0 c0 {9,B} {13,B} {30,S} +15 C u0 p0 c0 {8,B} {16,B} {31,S} +16 C u0 p0 c0 {11,B} {15,B} {32,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {10,S} + +C17H19-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {7,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {26,S} +8 C u0 p0 c0 {5,B} {16,B} {31,S} +9 C u0 p0 c0 {5,B} {13,B} {35,S} +10 C u0 p0 c0 {6,B} {17,B} {32,S} +11 C u0 p0 c0 {6,B} {12,B} {34,S} +12 C u0 p0 c0 {11,B} {14,B} {27,S} +13 C u0 p0 c0 {9,B} {15,B} {28,S} +14 C u0 p0 c0 {12,B} {17,B} {29,S} +15 C u0 p0 c0 {13,B} {16,B} {30,S} +16 C u0 p0 c0 {8,B} {15,B} {33,S} +17 C u0 p0 c0 {10,B} {14,B} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {9,S} +36 H u0 p0 c0 {17,S} + +C18H21-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 C u0 p0 c0 {8,S} {11,B} {12,B} +8 *2 C u1 p0 c0 {1,S} {7,S} {29,S} +9 C u0 p0 c0 {6,B} {13,B} {32,S} +10 C u0 p0 c0 {6,B} {15,B} {34,S} +11 C u0 p0 c0 {7,B} {16,B} {35,S} +12 C u0 p0 c0 {7,B} {17,B} {36,S} +13 C u0 p0 c0 {9,B} {14,B} {30,S} +14 C u0 p0 c0 {13,B} {15,B} {31,S} +15 C u0 p0 c0 {10,B} {14,B} {33,S} +16 C u0 p0 c0 {11,B} {18,B} {37,S} +17 C u0 p0 c0 {12,B} {18,B} {38,S} +18 C u0 p0 c0 {16,B} {17,B} {39,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {12,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {18,S} + +C19H23-11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +4 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +5 C u0 p0 c0 {1,S} {29,S} {30,S} {31,S} +6 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {2,S} {10,B} {11,B} +8 C u0 p0 c0 {9,S} {12,B} {13,B} +9 *2 C u1 p0 c0 {2,S} {8,S} {32,S} +10 C u0 p0 c0 {7,B} {14,B} {33,S} +11 C u0 p0 c0 {7,B} {16,B} {36,S} +12 C u0 p0 c0 {8,B} {17,B} {38,S} +13 C u0 p0 c0 {8,B} {18,B} {39,S} +14 C u0 p0 c0 {10,B} {15,B} {34,S} +15 C u0 p0 c0 {14,B} {16,B} {35,S} +16 C u0 p0 c0 {11,B} {15,B} {37,S} +17 C u0 p0 c0 {12,B} {19,B} {40,S} +18 C u0 p0 c0 {13,B} {19,B} {41,S} +19 C u0 p0 c0 {17,B} {18,B} {42,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {5,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {13,S} +40 H u0 p0 c0 {17,S} +41 H u0 p0 c0 {18,S} +42 H u0 p0 c0 {19,S} + +C18H19-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {8,B} {9,B} +5 C u0 p0 c0 {6,S} {10,B} {11,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {25,S} +7 C u0 p0 c0 {2,S} {18,D} {24,S} +8 C u0 p0 c0 {4,B} {17,B} {31,S} +9 C u0 p0 c0 {4,B} {14,B} {32,S} +10 C u0 p0 c0 {5,B} {13,B} {26,S} +11 C u0 p0 c0 {5,B} {16,B} {27,S} +12 C u0 p0 c0 {14,B} {17,B} {28,S} +13 C u0 p0 c0 {10,B} {15,B} {29,S} +14 C u0 p0 c0 {9,B} {12,B} {30,S} +15 C u0 p0 c0 {13,B} {16,B} {33,S} +16 C u0 p0 c0 {11,B} {15,B} {34,S} +17 C u0 p0 c0 {8,B} {12,B} {35,S} +18 C u0 p0 c0 {7,D} {36,S} {37,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {18,S} + +C19H21-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {20,S} +3 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 C u0 p0 c0 {7,S} {11,B} {12,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {28,S} +8 C u0 p0 c0 {2,S} {19,D} {27,S} +9 C u0 p0 c0 {5,B} {13,B} {34,S} +10 C u0 p0 c0 {5,B} {17,B} {37,S} +11 C u0 p0 c0 {6,B} {15,B} {29,S} +12 C u0 p0 c0 {6,B} {14,B} {38,S} +13 C u0 p0 c0 {9,B} {16,B} {30,S} +14 C u0 p0 c0 {12,B} {18,B} {31,S} +15 C u0 p0 c0 {11,B} {18,B} {32,S} +16 C u0 p0 c0 {13,B} {17,B} {33,S} +17 C u0 p0 c0 {10,B} {16,B} {35,S} +18 C u0 p0 c0 {14,B} {15,B} {36,S} +19 C u0 p0 c0 {8,D} {39,S} {40,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {10,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {19,S} + +C20H23-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {27,S} {28,S} {29,S} +6 C u0 p0 c0 {2,S} {10,B} {11,B} +7 C u0 p0 c0 {8,S} {12,B} {13,B} +8 *2 C u1 p0 c0 {2,S} {7,S} {31,S} +9 C u0 p0 c0 {1,S} {20,D} {30,S} +10 C u0 p0 c0 {6,B} {15,B} {40,S} +11 C u0 p0 c0 {6,B} {14,B} {41,S} +12 C u0 p0 c0 {7,B} {19,B} {38,S} +13 C u0 p0 c0 {7,B} {17,B} {39,S} +14 C u0 p0 c0 {11,B} {18,B} {32,S} +15 C u0 p0 c0 {10,B} {18,B} {33,S} +16 C u0 p0 c0 {17,B} {19,B} {34,S} +17 C u0 p0 c0 {13,B} {16,B} {35,S} +18 C u0 p0 c0 {14,B} {15,B} {36,S} +19 C u0 p0 c0 {12,B} {16,B} {37,S} +20 C u0 p0 c0 {9,D} {42,S} {43,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {19,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {13,S} +40 H u0 p0 c0 {10,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {20,S} + +C20H21-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {9,B} {10,B} +5 C u0 p0 c0 {6,S} {11,B} {12,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {27,S} +7 C u0 p0 c0 {2,S} {19,D} {25,S} +8 C u0 p0 c0 {2,S} {20,D} {26,S} +9 C u0 p0 c0 {4,B} {18,B} {31,S} +10 C u0 p0 c0 {4,B} {17,B} {32,S} +11 C u0 p0 c0 {5,B} {16,B} {29,S} +12 C u0 p0 c0 {5,B} {15,B} {33,S} +13 C u0 p0 c0 {17,B} {18,B} {28,S} +14 C u0 p0 c0 {15,B} {16,B} {30,S} +15 C u0 p0 c0 {12,B} {14,B} {34,S} +16 C u0 p0 c0 {11,B} {14,B} {35,S} +17 C u0 p0 c0 {10,B} {13,B} {36,S} +18 C u0 p0 c0 {9,B} {13,B} {37,S} +19 C u0 p0 c0 {7,D} {38,S} {39,S} +20 C u0 p0 c0 {8,D} {40,S} {41,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {19,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {20,S} +41 H u0 p0 c0 {20,S} + +C21H23-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {1,S} {10,B} {11,B} +6 C u0 p0 c0 {7,S} {12,B} {13,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {30,S} +8 C u0 p0 c0 {2,S} {20,D} {28,S} +9 C u0 p0 c0 {2,S} {21,D} {29,S} +10 C u0 p0 c0 {5,B} {14,B} {31,S} +11 C u0 p0 c0 {5,B} {18,B} {37,S} +12 C u0 p0 c0 {6,B} {17,B} {36,S} +13 C u0 p0 c0 {6,B} {15,B} {38,S} +14 C u0 p0 c0 {10,B} {19,B} {32,S} +15 C u0 p0 c0 {13,B} {16,B} {33,S} +16 C u0 p0 c0 {15,B} {17,B} {34,S} +17 C u0 p0 c0 {12,B} {16,B} {35,S} +18 C u0 p0 c0 {11,B} {19,B} {39,S} +19 C u0 p0 c0 {14,B} {18,B} {40,S} +20 C u0 p0 c0 {8,D} {41,S} {42,S} +21 C u0 p0 c0 {9,D} {43,S} {44,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {12,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {13,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {19,S} +41 H u0 p0 c0 {20,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {21,S} +44 H u0 p0 c0 {21,S} + +C22H21-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {23,S} {24,S} +3 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +4 C u0 p0 c0 {1,S} {10,B} {11,B} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {7,S} {12,B} {13,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {28,S} +8 C u0 p0 c0 {5,B} {14,B} {29,S} +9 C u0 p0 c0 {5,B} {15,B} {30,S} +10 C u0 p0 c0 {4,B} {18,B} {36,S} +11 C u0 p0 c0 {4,B} {22,B} {42,S} +12 C u0 p0 c0 {6,B} {19,B} {37,S} +13 C u0 p0 c0 {6,B} {21,B} {41,S} +14 C u0 p0 c0 {8,B} {16,B} {31,S} +15 C u0 p0 c0 {9,B} {16,B} {32,S} +16 C u0 p0 c0 {14,B} {15,B} {33,S} +17 C u0 p0 c0 {18,B} {22,B} {34,S} +18 C u0 p0 c0 {10,B} {17,B} {35,S} +19 C u0 p0 c0 {12,B} {20,B} {38,S} +20 C u0 p0 c0 {19,B} {21,B} {39,S} +21 C u0 p0 c0 {13,B} {20,B} {40,S} +22 C u0 p0 c0 {11,B} {17,B} {43,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {17,S} +35 H u0 p0 c0 {18,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {12,S} +38 H u0 p0 c0 {19,S} +39 H u0 p0 c0 {20,S} +40 H u0 p0 c0 {21,S} +41 H u0 p0 c0 {13,S} +42 H u0 p0 c0 {11,S} +43 H u0 p0 c0 {22,S} + +C23H23-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {24,S} +3 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +4 C u0 p0 c0 {2,S} {28,S} {29,S} {30,S} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 C u0 p0 c0 {2,S} {11,B} {12,B} +7 C u0 p0 c0 {8,S} {13,B} {14,B} +8 *2 C u1 p0 c0 {1,S} {7,S} {31,S} +9 C u0 p0 c0 {5,B} {15,B} {33,S} +10 C u0 p0 c0 {5,B} {17,B} {36,S} +11 C u0 p0 c0 {6,B} {21,B} {42,S} +12 C u0 p0 c0 {6,B} {23,B} {46,S} +13 C u0 p0 c0 {7,B} {18,B} {37,S} +14 C u0 p0 c0 {7,B} {19,B} {38,S} +15 C u0 p0 c0 {9,B} {16,B} {32,S} +16 C u0 p0 c0 {15,B} {17,B} {34,S} +17 C u0 p0 c0 {10,B} {16,B} {35,S} +18 C u0 p0 c0 {13,B} {20,B} {39,S} +19 C u0 p0 c0 {14,B} {20,B} {40,S} +20 C u0 p0 c0 {18,B} {19,B} {41,S} +21 C u0 p0 c0 {11,B} {22,B} {43,S} +22 C u0 p0 c0 {21,B} {23,B} {44,S} +23 C u0 p0 c0 {12,B} {22,B} {45,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {4,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {13,S} +38 H u0 p0 c0 {14,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {19,S} +41 H u0 p0 c0 {20,S} +42 H u0 p0 c0 {11,S} +43 H u0 p0 c0 {21,S} +44 H u0 p0 c0 {22,S} +45 H u0 p0 c0 {23,S} +46 H u0 p0 c0 {12,S} + +C24H25-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {28,S} {29,S} {30,S} +4 C u0 p0 c0 {1,S} {31,S} {32,S} {33,S} +5 C u0 p0 c0 {2,S} {25,S} {26,S} {27,S} +6 C u0 p0 c0 {1,S} {12,B} {13,B} +7 C u0 p0 c0 {2,S} {10,B} {11,B} +8 C u0 p0 c0 {9,S} {14,B} {15,B} +9 *2 C u1 p0 c0 {2,S} {8,S} {34,S} +10 C u0 p0 c0 {7,B} {19,B} {40,S} +11 C u0 p0 c0 {7,B} {20,B} {41,S} +12 C u0 p0 c0 {6,B} {23,B} {45,S} +13 C u0 p0 c0 {6,B} {24,B} {47,S} +14 C u0 p0 c0 {8,B} {17,B} {38,S} +15 C u0 p0 c0 {8,B} {18,B} {39,S} +16 C u0 p0 c0 {17,B} {18,B} {35,S} +17 C u0 p0 c0 {14,B} {16,B} {36,S} +18 C u0 p0 c0 {15,B} {16,B} {37,S} +19 C u0 p0 c0 {10,B} {21,B} {42,S} +20 C u0 p0 c0 {11,B} {21,B} {43,S} +21 C u0 p0 c0 {19,B} {20,B} {44,S} +22 C u0 p0 c0 {23,B} {24,B} {46,S} +23 C u0 p0 c0 {12,B} {22,B} {48,S} +24 C u0 p0 c0 {13,B} {22,B} {49,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {3,S} +29 H u0 p0 c0 {3,S} +30 H u0 p0 c0 {3,S} +31 H u0 p0 c0 {4,S} +32 H u0 p0 c0 {4,S} +33 H u0 p0 c0 {4,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {14,S} +39 H u0 p0 c0 {15,S} +40 H u0 p0 c0 {10,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {19,S} +43 H u0 p0 c0 {20,S} +44 H u0 p0 c0 {21,S} +45 H u0 p0 c0 {12,S} +46 H u0 p0 c0 {22,S} +47 H u0 p0 c0 {13,S} +48 H u0 p0 c0 {23,S} +49 H u0 p0 c0 {24,S} + +C18H17-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {17,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {24,S} +7 C u0 p0 c0 {4,B} {11,B} {26,S} +8 C u0 p0 c0 {4,B} {15,B} {28,S} +9 C u0 p0 c0 {5,B} {13,B} {27,S} +10 C u0 p0 c0 {5,B} {12,B} {34,S} +11 C u0 p0 c0 {7,B} {16,B} {25,S} +12 C u0 p0 c0 {10,B} {14,B} {29,S} +13 C u0 p0 c0 {9,B} {14,B} {30,S} +14 C u0 p0 c0 {12,B} {13,B} {31,S} +15 C u0 p0 c0 {8,B} {16,B} {32,S} +16 C u0 p0 c0 {11,B} {15,B} {33,S} +17 C u0 p0 c0 {2,S} {18,T} +18 C u0 p0 c0 {17,T} {35,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {18,S} + +C19H19-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {18,S} {20,S} +3 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {7,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {27,S} +8 C u0 p0 c0 {5,B} {15,B} {30,S} +9 C u0 p0 c0 {5,B} {12,B} {33,S} +10 C u0 p0 c0 {6,B} {13,B} {29,S} +11 C u0 p0 c0 {6,B} {17,B} {34,S} +12 C u0 p0 c0 {9,B} {16,B} {28,S} +13 C u0 p0 c0 {10,B} {14,B} {31,S} +14 C u0 p0 c0 {13,B} {17,B} {32,S} +15 C u0 p0 c0 {8,B} {16,B} {35,S} +16 C u0 p0 c0 {12,B} {15,B} {36,S} +17 C u0 p0 c0 {11,B} {14,B} {37,S} +18 C u0 p0 c0 {2,S} {19,T} +19 C u0 p0 c0 {18,T} {38,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {19,S} + +C20H21-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {19,S} +3 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {1,S} {27,S} {28,S} {29,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 C u0 p0 c0 {8,S} {11,B} {12,B} +8 *2 C u1 p0 c0 {1,S} {7,S} {30,S} +9 C u0 p0 c0 {6,B} {18,B} {37,S} +10 C u0 p0 c0 {6,B} {17,B} {38,S} +11 C u0 p0 c0 {7,B} {16,B} {31,S} +12 C u0 p0 c0 {7,B} {14,B} {35,S} +13 C u0 p0 c0 {14,B} {16,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {33,S} +15 C u0 p0 c0 {17,B} {18,B} {34,S} +16 C u0 p0 c0 {11,B} {13,B} {36,S} +17 C u0 p0 c0 {10,B} {15,B} {39,S} +18 C u0 p0 c0 {9,B} {15,B} {40,S} +19 C u0 p0 c0 {2,S} {20,T} +20 C u0 p0 c0 {19,T} {41,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {12,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {9,S} +38 H u0 p0 c0 {10,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {20,S} + +C17H17-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {7,B} {8,B} +4 C u0 p0 c0 {5,S} {9,B} {10,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {22,S} +6 *3 C u0 p0 c0 {1,S} {17,D} {21,S} +7 C u0 p0 c0 {3,B} {13,B} {23,S} +8 C u0 p0 c0 {3,B} {16,B} {26,S} +9 C u0 p0 c0 {4,B} {14,B} {25,S} +10 C u0 p0 c0 {4,B} {15,B} {28,S} +11 C u0 p0 c0 {14,B} {15,B} {24,S} +12 C u0 p0 c0 {13,B} {16,B} {27,S} +13 C u0 p0 c0 {7,B} {12,B} {29,S} +14 C u0 p0 c0 {9,B} {11,B} {30,S} +15 C u0 p0 c0 {10,B} {11,B} {31,S} +16 C u0 p0 c0 {8,B} {12,B} {32,S} +17 C u0 p0 c0 {6,D} {33,S} {34,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {17,S} + +C18H19-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +3 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {18,D} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {7,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {25,S} +8 C u0 p0 c0 {5,B} {17,B} {31,S} +9 C u0 p0 c0 {5,B} {15,B} {33,S} +10 C u0 p0 c0 {6,B} {14,B} {26,S} +11 C u0 p0 c0 {6,B} {12,B} {32,S} +12 C u0 p0 c0 {11,B} {16,B} {27,S} +13 C u0 p0 c0 {15,B} {17,B} {28,S} +14 C u0 p0 c0 {10,B} {16,B} {29,S} +15 C u0 p0 c0 {9,B} {13,B} {30,S} +16 C u0 p0 c0 {12,B} {14,B} {34,S} +17 C u0 p0 c0 {8,B} {13,B} {35,S} +18 C u0 p0 c0 {4,D} {36,S} {37,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {18,S} + +C21H19-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +3 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +4 C u0 p0 c0 {1,S} {9,B} {10,B} +5 C u0 p0 c0 {6,S} {11,B} {12,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {25,S} +7 C u0 p0 c0 {3,B} {13,B} {26,S} +8 C u0 p0 c0 {3,B} {15,B} {29,S} +9 C u0 p0 c0 {4,B} {20,B} {37,S} +10 C u0 p0 c0 {4,B} {18,B} {40,S} +11 C u0 p0 c0 {5,B} {17,B} {32,S} +12 C u0 p0 c0 {5,B} {16,B} {38,S} +13 C u0 p0 c0 {7,B} {14,B} {27,S} +14 C u0 p0 c0 {13,B} {15,B} {28,S} +15 C u0 p0 c0 {8,B} {14,B} {30,S} +16 C u0 p0 c0 {12,B} {19,B} {31,S} +17 C u0 p0 c0 {11,B} {19,B} {33,S} +18 C u0 p0 c0 {10,B} {21,B} {34,S} +19 C u0 p0 c0 {16,B} {17,B} {35,S} +20 C u0 p0 c0 {9,B} {21,B} {36,S} +21 C u0 p0 c0 {18,B} {20,B} {39,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {17,S} +34 H u0 p0 c0 {18,S} +35 H u0 p0 c0 {19,S} +36 H u0 p0 c0 {20,S} +37 H u0 p0 c0 {9,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {21,S} +40 H u0 p0 c0 {10,S} + +C16H16 +1 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +2 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +5 C u0 p0 c0 {4,S} {8,B} {9,B} +6 C u0 p0 c0 {3,S} {7,B} {10,B} +7 C u0 p0 c0 {6,B} {11,B} {24,S} +8 C u0 p0 c0 {5,B} {15,B} {26,S} +9 C u0 p0 c0 {5,B} {16,B} {28,S} +10 C u0 p0 c0 {6,B} {13,B} {29,S} +11 C u0 p0 c0 {7,B} {14,B} {23,S} +12 C u0 p0 c0 {15,B} {16,B} {25,S} +13 C u0 p0 c0 {10,B} {14,B} {27,S} +14 C u0 p0 c0 {11,B} {13,B} {30,S} +15 C u0 p0 c0 {8,B} {12,B} {31,S} +16 C u0 p0 c0 {9,B} {12,B} {32,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} + +C17H19-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {5,S} {24,S} {25,S} {26,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {5,S} {10,B} {11,B} +8 C u0 p0 c0 {6,B} {12,B} {28,S} +9 C u0 p0 c0 {6,B} {14,B} {33,S} +10 C u0 p0 c0 {7,B} {16,B} {30,S} +11 C u0 p0 c0 {7,B} {17,B} {32,S} +12 C u0 p0 c0 {8,B} {15,B} {27,S} +13 C u0 p0 c0 {16,B} {17,B} {29,S} +14 C u0 p0 c0 {9,B} {15,B} {31,S} +15 C u0 p0 c0 {12,B} {14,B} {34,S} +16 C u0 p0 c0 {10,B} {13,B} {35,S} +17 C u0 p0 c0 {11,B} {13,B} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} + +C18H21-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {27,S} {28,S} {29,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 C u0 p0 c0 {6,S} {11,B} {12,B} +9 C u0 p0 c0 {7,B} {18,B} {30,S} +10 C u0 p0 c0 {7,B} {13,B} {38,S} +11 C u0 p0 c0 {8,B} {16,B} {31,S} +12 C u0 p0 c0 {8,B} {14,B} {37,S} +13 C u0 p0 c0 {10,B} {17,B} {32,S} +14 C u0 p0 c0 {12,B} {15,B} {33,S} +15 C u0 p0 c0 {14,B} {16,B} {34,S} +16 C u0 p0 c0 {11,B} {15,B} {35,S} +17 C u0 p0 c0 {13,B} {18,B} {36,S} +18 C u0 p0 c0 {9,B} {17,B} {39,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {12,S} +38 H u0 p0 c0 {10,S} +39 H u0 p0 c0 {18,S} + +C19H23-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {27,S} {28,S} {29,S} +6 C u0 p0 c0 {7,S} {30,S} {31,S} {32,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +8 C u0 p0 c0 {1,S} {10,B} {11,B} +9 C u0 p0 c0 {7,S} {12,B} {13,B} +10 C u0 p0 c0 {8,B} {17,B} {38,S} +11 C u0 p0 c0 {8,B} {18,B} {39,S} +12 C u0 p0 c0 {9,B} {14,B} {35,S} +13 C u0 p0 c0 {9,B} {16,B} {37,S} +14 C u0 p0 c0 {12,B} {15,B} {33,S} +15 C u0 p0 c0 {14,B} {16,B} {34,S} +16 C u0 p0 c0 {13,B} {15,B} {36,S} +17 C u0 p0 c0 {10,B} {19,B} {40,S} +18 C u0 p0 c0 {11,B} {19,B} {41,S} +19 C u0 p0 c0 {17,B} {18,B} {42,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {12,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {13,S} +38 H u0 p0 c0 {10,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {17,S} +41 H u0 p0 c0 {18,S} +42 H u0 p0 c0 {19,S} + +C20H25-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +4 C u0 p0 c0 {1,S} {27,S} {28,S} {29,S} +5 C u0 p0 c0 {1,S} {30,S} {31,S} {32,S} +6 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {33,S} {34,S} {35,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {10,S} +9 C u0 p0 c0 {2,S} {11,B} {12,B} +10 C u0 p0 c0 {8,S} {13,B} {14,B} +11 C u0 p0 c0 {9,B} {15,B} {38,S} +12 C u0 p0 c0 {9,B} {17,B} {40,S} +13 C u0 p0 c0 {10,B} {18,B} {41,S} +14 C u0 p0 c0 {10,B} {19,B} {42,S} +15 C u0 p0 c0 {11,B} {16,B} {36,S} +16 C u0 p0 c0 {15,B} {17,B} {37,S} +17 C u0 p0 c0 {12,B} {16,B} {39,S} +18 C u0 p0 c0 {13,B} {20,B} {43,S} +19 C u0 p0 c0 {14,B} {20,B} {44,S} +20 C u0 p0 c0 {18,B} {19,B} {45,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {5,S} +32 H u0 p0 c0 {5,S} +33 H u0 p0 c0 {7,S} +34 H u0 p0 c0 {7,S} +35 H u0 p0 c0 {7,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {11,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {12,S} +41 H u0 p0 c0 {13,S} +42 H u0 p0 c0 {14,S} +43 H u0 p0 c0 {18,S} +44 H u0 p0 c0 {19,S} +45 H u0 p0 c0 {20,S} + +C19H21-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {5,S} {25,S} {26,S} {27,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 C u0 p0 c0 {5,S} {11,B} {12,B} +8 C u0 p0 c0 {2,S} {19,D} {28,S} +9 C u0 p0 c0 {6,B} {16,B} {31,S} +10 C u0 p0 c0 {6,B} {15,B} {33,S} +11 C u0 p0 c0 {7,B} {17,B} {34,S} +12 C u0 p0 c0 {7,B} {18,B} {37,S} +13 C u0 p0 c0 {15,B} {16,B} {29,S} +14 C u0 p0 c0 {17,B} {18,B} {30,S} +15 C u0 p0 c0 {10,B} {13,B} {32,S} +16 C u0 p0 c0 {9,B} {13,B} {35,S} +17 C u0 p0 c0 {11,B} {14,B} {36,S} +18 C u0 p0 c0 {12,B} {14,B} {38,S} +19 C u0 p0 c0 {8,D} {39,S} {40,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {11,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {12,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {19,S} + +C20H23-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {21,S} +3 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +4 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {6,S} {28,S} {29,S} {30,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {10,B} {11,B} +8 C u0 p0 c0 {6,S} {12,B} {13,B} +9 C u0 p0 c0 {2,S} {20,D} {31,S} +10 C u0 p0 c0 {7,B} {18,B} {35,S} +11 C u0 p0 c0 {7,B} {19,B} {36,S} +12 C u0 p0 c0 {8,B} {16,B} {37,S} +13 C u0 p0 c0 {8,B} {14,B} {40,S} +14 C u0 p0 c0 {13,B} {15,B} {32,S} +15 C u0 p0 c0 {14,B} {16,B} {33,S} +16 C u0 p0 c0 {12,B} {15,B} {34,S} +17 C u0 p0 c0 {18,B} {19,B} {38,S} +18 C u0 p0 c0 {10,B} {17,B} {39,S} +19 C u0 p0 c0 {11,B} {17,B} {41,S} +20 C u0 p0 c0 {9,D} {42,S} {43,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {12,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {13,S} +41 H u0 p0 c0 {19,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {20,S} + +C21H25-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {2,S} {28,S} {29,S} {30,S} +6 C u0 p0 c0 {7,S} {31,S} {32,S} {33,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {9,S} +8 C u0 p0 c0 {2,S} {11,B} {12,B} +9 C u0 p0 c0 {7,S} {13,B} {14,B} +10 C u0 p0 c0 {1,S} {21,D} {34,S} +11 C u0 p0 c0 {8,B} {15,B} {39,S} +12 C u0 p0 c0 {8,B} {18,B} {40,S} +13 C u0 p0 c0 {9,B} {17,B} {37,S} +14 C u0 p0 c0 {9,B} {19,B} {43,S} +15 C u0 p0 c0 {11,B} {20,B} {35,S} +16 C u0 p0 c0 {17,B} {19,B} {36,S} +17 C u0 p0 c0 {13,B} {16,B} {38,S} +18 C u0 p0 c0 {12,B} {20,B} {41,S} +19 C u0 p0 c0 {14,B} {16,B} {42,S} +20 C u0 p0 c0 {15,B} {18,B} {44,S} +21 C u0 p0 c0 {10,D} {45,S} {46,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {6,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {13,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {12,S} +41 H u0 p0 c0 {18,S} +42 H u0 p0 c0 {19,S} +43 H u0 p0 c0 {14,S} +44 H u0 p0 c0 {20,S} +45 H u0 p0 c0 {21,S} +46 H u0 p0 c0 {21,S} + +C21H23-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {22,S} +3 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +4 C u0 p0 c0 {5,S} {26,S} {27,S} {28,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {10,B} {11,B} +7 C u0 p0 c0 {5,S} {12,B} {13,B} +8 C u0 p0 c0 {2,S} {20,D} {29,S} +9 C u0 p0 c0 {2,S} {21,D} {30,S} +10 C u0 p0 c0 {6,B} {17,B} {34,S} +11 C u0 p0 c0 {6,B} {15,B} {36,S} +12 C u0 p0 c0 {7,B} {18,B} {31,S} +13 C u0 p0 c0 {7,B} {16,B} {39,S} +14 C u0 p0 c0 {16,B} {18,B} {32,S} +15 C u0 p0 c0 {11,B} {19,B} {33,S} +16 C u0 p0 c0 {13,B} {14,B} {35,S} +17 C u0 p0 c0 {10,B} {19,B} {37,S} +18 C u0 p0 c0 {12,B} {14,B} {38,S} +19 C u0 p0 c0 {15,B} {17,B} {40,S} +20 C u0 p0 c0 {8,D} {41,S} {42,S} +21 C u0 p0 c0 {9,D} {43,S} {44,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {13,S} +40 H u0 p0 c0 {19,S} +41 H u0 p0 c0 {20,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {21,S} +44 H u0 p0 c0 {21,S} + +C22H25-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +4 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +5 C u0 p0 c0 {6,S} {29,S} {30,S} {31,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {11,B} {12,B} +8 C u0 p0 c0 {6,S} {13,B} {14,B} +9 C u0 p0 c0 {2,S} {21,D} {32,S} +10 C u0 p0 c0 {2,S} {22,D} {33,S} +11 C u0 p0 c0 {7,B} {20,B} {41,S} +12 C u0 p0 c0 {7,B} {16,B} {42,S} +13 C u0 p0 c0 {8,B} {19,B} {34,S} +14 C u0 p0 c0 {8,B} {18,B} {40,S} +15 C u0 p0 c0 {16,B} {20,B} {35,S} +16 C u0 p0 c0 {12,B} {15,B} {36,S} +17 C u0 p0 c0 {18,B} {19,B} {37,S} +18 C u0 p0 c0 {14,B} {17,B} {38,S} +19 C u0 p0 c0 {13,B} {17,B} {39,S} +20 C u0 p0 c0 {11,B} {15,B} {43,S} +21 C u0 p0 c0 {9,D} {44,S} {45,S} +22 C u0 p0 c0 {10,D} {46,S} {47,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {5,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {14,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {12,S} +43 H u0 p0 c0 {20,S} +44 H u0 p0 c0 {21,S} +45 H u0 p0 c0 {21,S} +46 H u0 p0 c0 {22,S} +47 H u0 p0 c0 {22,S} + +C23H23-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {24,S} {25,S} +3 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +4 C u0 p0 c0 {5,S} {29,S} {30,S} {31,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {11,B} {12,B} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 C u0 p0 c0 {5,S} {13,B} {14,B} +9 C u0 p0 c0 {7,B} {15,B} {32,S} +10 C u0 p0 c0 {7,B} {16,B} {33,S} +11 C u0 p0 c0 {6,B} {18,B} {41,S} +12 C u0 p0 c0 {6,B} {20,B} {43,S} +13 C u0 p0 c0 {8,B} {21,B} {37,S} +14 C u0 p0 c0 {8,B} {19,B} {44,S} +15 C u0 p0 c0 {9,B} {17,B} {34,S} +16 C u0 p0 c0 {10,B} {17,B} {35,S} +17 C u0 p0 c0 {15,B} {16,B} {36,S} +18 C u0 p0 c0 {11,B} {23,B} {38,S} +19 C u0 p0 c0 {14,B} {22,B} {39,S} +20 C u0 p0 c0 {12,B} {23,B} {40,S} +21 C u0 p0 c0 {13,B} {22,B} {42,S} +22 C u0 p0 c0 {19,B} {21,B} {45,S} +23 C u0 p0 c0 {18,B} {20,B} {46,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {2,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {3,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {4,S} +31 H u0 p0 c0 {4,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {13,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {20,S} +41 H u0 p0 c0 {11,S} +42 H u0 p0 c0 {21,S} +43 H u0 p0 c0 {12,S} +44 H u0 p0 c0 {14,S} +45 H u0 p0 c0 {22,S} +46 H u0 p0 c0 {23,S} + +C24H25-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {25,S} +3 C u0 p0 c0 {1,S} {29,S} {30,S} {31,S} +4 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +5 C u0 p0 c0 {6,S} {32,S} {33,S} {34,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +7 C u0 p0 c0 {1,S} {12,B} {13,B} +8 C u0 p0 c0 {2,S} {10,B} {11,B} +9 C u0 p0 c0 {6,S} {14,B} {15,B} +10 C u0 p0 c0 {8,B} {17,B} {38,S} +11 C u0 p0 c0 {8,B} {18,B} {39,S} +12 C u0 p0 c0 {7,B} {22,B} {46,S} +13 C u0 p0 c0 {7,B} {20,B} {49,S} +14 C u0 p0 c0 {9,B} {19,B} {40,S} +15 C u0 p0 c0 {9,B} {24,B} {44,S} +16 C u0 p0 c0 {17,B} {18,B} {35,S} +17 C u0 p0 c0 {10,B} {16,B} {36,S} +18 C u0 p0 c0 {11,B} {16,B} {37,S} +19 C u0 p0 c0 {14,B} {21,B} {41,S} +20 C u0 p0 c0 {13,B} {23,B} {42,S} +21 C u0 p0 c0 {19,B} {24,B} {43,S} +22 C u0 p0 c0 {12,B} {23,B} {45,S} +23 C u0 p0 c0 {20,B} {22,B} {47,S} +24 C u0 p0 c0 {15,B} {21,B} {48,S} +25 H u0 p0 c0 {2,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {3,S} +30 H u0 p0 c0 {3,S} +31 H u0 p0 c0 {3,S} +32 H u0 p0 c0 {5,S} +33 H u0 p0 c0 {5,S} +34 H u0 p0 c0 {5,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {10,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {14,S} +41 H u0 p0 c0 {19,S} +42 H u0 p0 c0 {20,S} +43 H u0 p0 c0 {21,S} +44 H u0 p0 c0 {15,S} +45 H u0 p0 c0 {22,S} +46 H u0 p0 c0 {12,S} +47 H u0 p0 c0 {23,S} +48 H u0 p0 c0 {24,S} +49 H u0 p0 c0 {13,S} + +C25H27 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {29,S} {30,S} {31,S} +4 C u0 p0 c0 {1,S} {32,S} {33,S} {34,S} +5 C u0 p0 c0 {2,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {7,S} {35,S} {36,S} {37,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {10,S} +8 C u0 p0 c0 {1,S} {13,B} {14,B} +9 C u0 p0 c0 {2,S} {11,B} {12,B} +10 C u0 p0 c0 {7,S} {15,B} {16,B} +11 C u0 p0 c0 {9,B} {17,B} {38,S} +12 C u0 p0 c0 {9,B} {19,B} {40,S} +13 C u0 p0 c0 {8,B} {25,B} {48,S} +14 C u0 p0 c0 {8,B} {23,B} {50,S} +15 C u0 p0 c0 {10,B} {20,B} {43,S} +16 C u0 p0 c0 {10,B} {21,B} {44,S} +17 C u0 p0 c0 {11,B} {18,B} {39,S} +18 C u0 p0 c0 {17,B} {19,B} {41,S} +19 C u0 p0 c0 {12,B} {18,B} {42,S} +20 C u0 p0 c0 {15,B} {22,B} {45,S} +21 C u0 p0 c0 {16,B} {22,B} {46,S} +22 C u0 p0 c0 {20,B} {21,B} {47,S} +23 C u0 p0 c0 {14,B} {24,B} {49,S} +24 C u0 p0 c0 {23,B} {25,B} {51,S} +25 C u0 p0 c0 {13,B} {24,B} {52,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {3,S} +30 H u0 p0 c0 {3,S} +31 H u0 p0 c0 {3,S} +32 H u0 p0 c0 {4,S} +33 H u0 p0 c0 {4,S} +34 H u0 p0 c0 {4,S} +35 H u0 p0 c0 {6,S} +36 H u0 p0 c0 {6,S} +37 H u0 p0 c0 {6,S} +38 H u0 p0 c0 {11,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {12,S} +41 H u0 p0 c0 {18,S} +42 H u0 p0 c0 {19,S} +43 H u0 p0 c0 {15,S} +44 H u0 p0 c0 {16,S} +45 H u0 p0 c0 {20,S} +46 H u0 p0 c0 {21,S} +47 H u0 p0 c0 {22,S} +48 H u0 p0 c0 {13,S} +49 H u0 p0 c0 {23,S} +50 H u0 p0 c0 {14,S} +51 H u0 p0 c0 {24,S} +52 H u0 p0 c0 {25,S} + +C19H19-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {18,S} {20,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {5,S} {25,S} {26,S} {27,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {5,S} {10,B} {11,B} +8 C u0 p0 c0 {6,B} {16,B} {30,S} +9 C u0 p0 c0 {6,B} {12,B} {31,S} +10 C u0 p0 c0 {7,B} {13,B} {29,S} +11 C u0 p0 c0 {7,B} {17,B} {37,S} +12 C u0 p0 c0 {9,B} {15,B} {28,S} +13 C u0 p0 c0 {10,B} {14,B} {32,S} +14 C u0 p0 c0 {13,B} {17,B} {33,S} +15 C u0 p0 c0 {12,B} {16,B} {34,S} +16 C u0 p0 c0 {8,B} {15,B} {35,S} +17 C u0 p0 c0 {11,B} {14,B} {36,S} +18 C u0 p0 c0 {2,S} {19,T} +19 C u0 p0 c0 {18,T} {38,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {19,S} + +C20H21-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {19,S} {21,S} +3 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +4 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {6,S} {28,S} {29,S} {30,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 C u0 p0 c0 {6,S} {11,B} {12,B} +9 C u0 p0 c0 {7,B} {17,B} {31,S} +10 C u0 p0 c0 {7,B} {15,B} {35,S} +11 C u0 p0 c0 {8,B} {13,B} {33,S} +12 C u0 p0 c0 {8,B} {14,B} {40,S} +13 C u0 p0 c0 {11,B} {18,B} {32,S} +14 C u0 p0 c0 {12,B} {18,B} {34,S} +15 C u0 p0 c0 {10,B} {16,B} {36,S} +16 C u0 p0 c0 {15,B} {17,B} {37,S} +17 C u0 p0 c0 {9,B} {16,B} {38,S} +18 C u0 p0 c0 {13,B} {14,B} {39,S} +19 C u0 p0 c0 {2,S} {20,T} +20 C u0 p0 c0 {19,T} {41,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {12,S} +41 H u0 p0 c0 {20,S} + +C21H23-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {20,S} +3 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {2,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {1,S} {28,S} {29,S} {30,S} +6 C u0 p0 c0 {7,S} {31,S} {32,S} {33,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +8 C u0 p0 c0 {1,S} {10,B} {11,B} +9 C u0 p0 c0 {7,S} {12,B} {13,B} +10 C u0 p0 c0 {8,B} {16,B} {36,S} +11 C u0 p0 c0 {8,B} {15,B} {40,S} +12 C u0 p0 c0 {9,B} {19,B} {35,S} +13 C u0 p0 c0 {9,B} {18,B} {42,S} +14 C u0 p0 c0 {15,B} {16,B} {34,S} +15 C u0 p0 c0 {11,B} {14,B} {37,S} +16 C u0 p0 c0 {10,B} {14,B} {38,S} +17 C u0 p0 c0 {18,B} {19,B} {39,S} +18 C u0 p0 c0 {13,B} {17,B} {41,S} +19 C u0 p0 c0 {12,B} {17,B} {43,S} +20 C u0 p0 c0 {2,S} {21,T} +21 C u0 p0 c0 {20,T} {44,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {6,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {12,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {11,S} +41 H u0 p0 c0 {18,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {19,S} +44 H u0 p0 c0 {21,S} + +C18H19-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +3 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {4,S} {10,B} {11,B} +7 *3 C u0 p0 c0 {1,S} {18,D} {25,S} +8 C u0 p0 c0 {5,B} {15,B} {28,S} +9 C u0 p0 c0 {5,B} {16,B} {34,S} +10 C u0 p0 c0 {6,B} {12,B} {26,S} +11 C u0 p0 c0 {6,B} {17,B} {29,S} +12 C u0 p0 c0 {10,B} {14,B} {27,S} +13 C u0 p0 c0 {15,B} {16,B} {30,S} +14 C u0 p0 c0 {12,B} {17,B} {31,S} +15 C u0 p0 c0 {8,B} {13,B} {32,S} +16 C u0 p0 c0 {9,B} {13,B} {33,S} +17 C u0 p0 c0 {11,B} {14,B} {35,S} +18 C u0 p0 c0 {7,D} {36,S} {37,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {9,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {18,S} + +C19H21-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +3 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +4 C u0 p0 c0 {5,S} {26,S} {27,S} {28,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +6 *3 C u0 p0 c0 {1,S} {3,S} {19,D} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 C u0 p0 c0 {5,S} {11,B} {12,B} +9 C u0 p0 c0 {7,B} {14,B} {33,S} +10 C u0 p0 c0 {7,B} {18,B} {36,S} +11 C u0 p0 c0 {8,B} {15,B} {30,S} +12 C u0 p0 c0 {8,B} {17,B} {38,S} +13 C u0 p0 c0 {14,B} {18,B} {29,S} +14 C u0 p0 c0 {9,B} {13,B} {31,S} +15 C u0 p0 c0 {11,B} {16,B} {32,S} +16 C u0 p0 c0 {15,B} {17,B} {34,S} +17 C u0 p0 c0 {12,B} {16,B} {35,S} +18 C u0 p0 c0 {10,B} {13,B} {37,S} +19 C u0 p0 c0 {6,D} {39,S} {40,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {10,S} +37 H u0 p0 c0 {18,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {19,S} +40 H u0 p0 c0 {19,S} + +C22H21-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +3 C u0 p0 c0 {4,S} {26,S} {27,S} {28,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 *3 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {10,B} {11,B} +7 C u0 p0 c0 {4,S} {12,B} {13,B} +8 C u0 p0 c0 {5,B} {14,B} {29,S} +9 C u0 p0 c0 {5,B} {16,B} {32,S} +10 C u0 p0 c0 {6,B} {19,B} {35,S} +11 C u0 p0 c0 {6,B} {20,B} {39,S} +12 C u0 p0 c0 {7,B} {21,B} {40,S} +13 C u0 p0 c0 {7,B} {22,B} {42,S} +14 C u0 p0 c0 {8,B} {15,B} {30,S} +15 C u0 p0 c0 {14,B} {16,B} {31,S} +16 C u0 p0 c0 {9,B} {15,B} {33,S} +17 C u0 p0 c0 {19,B} {20,B} {34,S} +18 C u0 p0 c0 {21,B} {22,B} {36,S} +19 C u0 p0 c0 {10,B} {17,B} {37,S} +20 C u0 p0 c0 {11,B} {17,B} {38,S} +21 C u0 p0 c0 {12,B} {18,B} {41,S} +22 C u0 p0 c0 {13,B} {18,B} {43,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {2,S} +25 H u0 p0 c0 {2,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {3,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {17,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {18,S} +37 H u0 p0 c0 {19,S} +38 H u0 p0 c0 {20,S} +39 H u0 p0 c0 {11,S} +40 H u0 p0 c0 {12,S} +41 H u0 p0 c0 {21,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {22,S} + +C11H10-2 +1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,D} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {6,B} {7,B} {19,S} +9 *2 C u0 p0 c0 {2,D} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {11,S} + +C12H13-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 *3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {11,S} {19,S} +6 C u0 p0 c0 {4,B} {8,B} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-45 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {12,S} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {23,S} +8 C u0 p0 c0 {5,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {6,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-57 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {13,S} {25,S} +8 C u0 p0 c0 {6,B} {10,B} {26,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {7,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-47 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +6 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {14,S} {28,S} +9 C u0 p0 c0 {7,B} {11,B} {29,S} +10 C u0 p0 c0 {7,B} {12,B} {30,S} +11 C u0 p0 c0 {9,B} {13,B} {31,S} +12 C u0 p0 c0 {10,B} {13,B} {32,S} +13 C u0 p0 c0 {11,B} {12,B} {33,S} +14 C u0 p0 c0 {8,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C14H15-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {2,S} {12,D} {20,S} +6 *2 C u1 p0 c0 {1,S} {13,S} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {5,D} {27,S} {28,S} +13 C u0 p0 c0 {6,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {2,S} {13,D} {23,S} +7 *2 C u1 p0 c0 {1,S} {14,S} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {25,S} +9 C u0 p0 c0 {5,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {6,D} {30,S} {31,S} +14 C u0 p0 c0 {7,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 C u0 p0 c0 {1,S} {14,D} {26,S} +8 *2 C u1 p0 c0 {2,S} {15,S} {27,S} +9 C u0 p0 c0 {6,B} {11,B} {28,S} +10 C u0 p0 c0 {6,B} {12,B} {29,S} +11 C u0 p0 c0 {9,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {13,B} {31,S} +13 C u0 p0 c0 {11,B} {12,B} {32,S} +14 C u0 p0 c0 {7,D} {33,S} {34,S} +15 C u0 p0 c0 {8,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C16H17-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {8,B} {9,B} +5 C u0 p0 c0 {2,S} {13,D} {21,S} +6 C u0 p0 c0 {2,S} {14,D} {22,S} +7 *2 C u1 p0 c0 {1,S} {15,S} {23,S} +8 C u0 p0 c0 {4,B} {10,B} {24,S} +9 C u0 p0 c0 {4,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {5,D} {29,S} {30,S} +14 C u0 p0 c0 {6,D} {31,S} {32,S} +15 C u0 p0 c0 {7,S} {16,T} +16 C u0 p0 c0 {15,T} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} + +C17H19-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 C u0 p0 c0 {2,S} {14,D} {24,S} +7 C u0 p0 c0 {2,S} {15,D} {25,S} +8 *2 C u1 p0 c0 {1,S} {16,S} {26,S} +9 C u0 p0 c0 {5,B} {11,B} {27,S} +10 C u0 p0 c0 {5,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {6,D} {32,S} {33,S} +15 C u0 p0 c0 {7,D} {34,S} {35,S} +16 C u0 p0 c0 {8,S} {17,T} +17 C u0 p0 c0 {16,T} {36,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} + +C18H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {2,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {17,S} {24,S} +7 C u0 p0 c0 {4,B} {11,B} {25,S} +8 C u0 p0 c0 {4,B} {12,B} {26,S} +9 C u0 p0 c0 {5,B} {14,B} {33,S} +10 C u0 p0 c0 {5,B} {16,B} {34,S} +11 C u0 p0 c0 {7,B} {13,B} {27,S} +12 C u0 p0 c0 {8,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {9,B} {15,B} {30,S} +15 C u0 p0 c0 {14,B} {16,B} {31,S} +16 C u0 p0 c0 {10,B} {15,B} {32,S} +17 C u0 p0 c0 {6,S} {18,T} +18 C u0 p0 c0 {17,T} {35,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {18,S} + +C19H19-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {2,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {1,S} {18,S} {27,S} +8 C u0 p0 c0 {5,B} {12,B} {28,S} +9 C u0 p0 c0 {5,B} {13,B} {29,S} +10 C u0 p0 c0 {6,B} {15,B} {34,S} +11 C u0 p0 c0 {6,B} {17,B} {37,S} +12 C u0 p0 c0 {8,B} {14,B} {30,S} +13 C u0 p0 c0 {9,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {10,B} {16,B} {33,S} +16 C u0 p0 c0 {15,B} {17,B} {35,S} +17 C u0 p0 c0 {11,B} {16,B} {36,S} +18 C u0 p0 c0 {7,S} {19,T} +19 C u0 p0 c0 {18,T} {38,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {19,S} + +C20H21-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +4 C u0 p0 c0 {1,S} {27,S} {28,S} {29,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {11,B} {12,B} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {19,S} {30,S} +9 C u0 p0 c0 {7,B} {13,B} {31,S} +10 C u0 p0 c0 {7,B} {14,B} {32,S} +11 C u0 p0 c0 {6,B} {16,B} {36,S} +12 C u0 p0 c0 {6,B} {17,B} {37,S} +13 C u0 p0 c0 {9,B} {15,B} {33,S} +14 C u0 p0 c0 {10,B} {15,B} {34,S} +15 C u0 p0 c0 {13,B} {14,B} {35,S} +16 C u0 p0 c0 {11,B} {18,B} {38,S} +17 C u0 p0 c0 {12,B} {18,B} {39,S} +18 C u0 p0 c0 {16,B} {17,B} {40,S} +19 C u0 p0 c0 {8,S} {20,T} +20 C u0 p0 c0 {19,T} {41,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {12,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {20,S} + +C14H13-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {12,S} {20,S} +6 C u0 p0 c0 {4,B} {8,B} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {25,S} +11 C u0 p0 c0 {2,S} {13,T} +12 C u0 p0 c0 {5,S} {14,T} +13 C u0 p0 c0 {11,T} {27,S} +14 C u0 p0 c0 {12,T} {26,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {13,S} + +C15H15-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {12,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {13,S} {23,S} +7 C u0 p0 c0 {5,B} {9,B} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {2,S} {14,T} +13 C u0 p0 c0 {6,S} {15,T} +14 C u0 p0 c0 {12,T} {30,S} +15 C u0 p0 c0 {13,T} {29,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {14,S} + +C16H17-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {14,S} {31,S} +8 C u0 p0 c0 {6,B} {10,B} {27,S} +9 C u0 p0 c0 {6,B} {11,B} {29,S} +10 C u0 p0 c0 {8,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {2,S} {15,T} +14 C u0 p0 c0 {7,S} {16,T} +15 C u0 p0 c0 {13,T} {32,S} +16 C u0 p0 c0 {14,T} {33,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} + +C13H13-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 *3 C u0 p0 c0 {1,S} {11,D} {17,S} +5 *2 C u1 p0 c0 {1,S} {12,S} {18,S} +6 C u0 p0 c0 {3,B} {8,B} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {4,D} {24,S} {25,S} +12 C u0 p0 c0 {5,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C14H15-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {12,D} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {13,S} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {5,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {4,D} {27,S} {28,S} +13 C u0 p0 c0 {6,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C17H15-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 *3 C u0 p0 c0 {1,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {16,S} {21,S} +6 C u0 p0 c0 {3,B} {10,B} {22,S} +7 C u0 p0 c0 {3,B} {11,B} {23,S} +8 C u0 p0 c0 {4,B} {15,B} {30,S} +9 C u0 p0 c0 {4,B} {14,B} {31,S} +10 C u0 p0 c0 {6,B} {12,B} {24,S} +11 C u0 p0 c0 {7,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 C u0 p0 c0 {14,B} {15,B} {29,S} +14 C u0 p0 c0 {9,B} {13,B} {27,S} +15 C u0 p0 c0 {8,B} {13,B} {28,S} +16 C u0 p0 c0 {5,S} {17,T} +17 C u0 p0 c0 {16,T} {32,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {15,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {17,S} + +C12H12-3 +1 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +2 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,B} {7,B} +5 *2 C u0 p0 c0 {2,S} {3,D} {11,S} +6 C u0 p0 c0 {4,B} {8,B} {19,S} +7 C u0 p0 c0 {4,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {24,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {12,S} + +C13H15-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {12,S} +7 C u0 p0 c0 {5,B} {9,B} {23,S} +8 C u0 p0 c0 {5,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {6,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-58 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +8 C u0 p0 c0 {6,B} {10,B} {26,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {7,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {8,S} {26,S} {27,S} {28,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {1,S} {6,S} {14,S} +9 C u0 p0 c0 {7,B} {11,B} {29,S} +10 C u0 p0 c0 {7,B} {12,B} {30,S} +11 C u0 p0 c0 {9,B} {13,B} {31,S} +12 C u0 p0 c0 {10,B} {13,B} {32,S} +13 C u0 p0 c0 {11,B} {12,B} {33,S} +14 C u0 p0 c0 {8,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C16H21-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {9,S} {29,S} {30,S} {31,S} +8 C u0 p0 c0 {2,S} {10,B} {11,B} +9 *2 C u1 p0 c0 {2,S} {7,S} {15,S} +10 C u0 p0 c0 {8,B} {12,B} {32,S} +11 C u0 p0 c0 {8,B} {13,B} {33,S} +12 C u0 p0 c0 {10,B} {14,B} {34,S} +13 C u0 p0 c0 {11,B} {14,B} {35,S} +14 C u0 p0 c0 {12,B} {13,B} {36,S} +15 C u0 p0 c0 {9,S} {16,T} +16 C u0 p0 c0 {15,T} {37,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {12,S} +35 H u0 p0 c0 {13,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {16,S} + +C15H17-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {14,S} +7 C u0 p0 c0 {2,S} {13,D} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {25,S} +9 C u0 p0 c0 {5,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {7,D} {30,S} {31,S} +14 C u0 p0 c0 {6,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {1,S} {5,S} {15,S} +8 C u0 p0 c0 {2,S} {14,D} {27,S} +9 C u0 p0 c0 {6,B} {11,B} {28,S} +10 C u0 p0 c0 {6,B} {12,B} {29,S} +11 C u0 p0 c0 {9,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {13,B} {31,S} +13 C u0 p0 c0 {11,B} {12,B} {32,S} +14 C u0 p0 c0 {8,D} {33,S} {34,S} +15 C u0 p0 c0 {7,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C17H21-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {8,S} {27,S} {28,S} {29,S} +7 C u0 p0 c0 {2,S} {10,B} {11,B} +8 *2 C u1 p0 c0 {2,S} {6,S} {16,S} +9 C u0 p0 c0 {1,S} {15,D} {30,S} +10 C u0 p0 c0 {7,B} {12,B} {31,S} +11 C u0 p0 c0 {7,B} {13,B} {32,S} +12 C u0 p0 c0 {10,B} {14,B} {33,S} +13 C u0 p0 c0 {11,B} {14,B} {34,S} +14 C u0 p0 c0 {12,B} {13,B} {35,S} +15 C u0 p0 c0 {9,D} {36,S} {37,S} +16 C u0 p0 c0 {8,S} {17,T} +17 C u0 p0 c0 {16,T} {38,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {17,S} + +C17H19-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {1,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {16,S} +7 C u0 p0 c0 {2,S} {14,D} {25,S} +8 C u0 p0 c0 {2,S} {15,D} {26,S} +9 C u0 p0 c0 {5,B} {11,B} {27,S} +10 C u0 p0 c0 {5,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {7,D} {32,S} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {6,S} {17,T} +17 C u0 p0 c0 {16,T} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} + +C18H21-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} +6 C u0 p0 c0 {1,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {1,S} {5,S} {17,S} +8 C u0 p0 c0 {2,S} {16,D} {28,S} +9 C u0 p0 c0 {2,S} {15,D} {29,S} +10 C u0 p0 c0 {6,B} {12,B} {30,S} +11 C u0 p0 c0 {6,B} {13,B} {31,S} +12 C u0 p0 c0 {10,B} {14,B} {32,S} +13 C u0 p0 c0 {11,B} {14,B} {33,S} +14 C u0 p0 c0 {12,B} {13,B} {34,S} +15 C u0 p0 c0 {9,D} {35,S} {36,S} +16 C u0 p0 c0 {8,D} {37,S} {38,S} +17 C u0 p0 c0 {7,S} {18,T} +18 C u0 p0 c0 {17,T} {39,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {18,S} + +C19H19-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {20,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {6,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +7 C u0 p0 c0 {2,S} {10,B} {11,B} +8 C u0 p0 c0 {5,B} {12,B} {28,S} +9 C u0 p0 c0 {5,B} {13,B} {29,S} +10 C u0 p0 c0 {7,B} {15,B} {35,S} +11 C u0 p0 c0 {7,B} {16,B} {36,S} +12 C u0 p0 c0 {8,B} {14,B} {30,S} +13 C u0 p0 c0 {9,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {10,B} {17,B} {33,S} +16 C u0 p0 c0 {11,B} {17,B} {34,S} +17 C u0 p0 c0 {15,B} {16,B} {37,S} +18 C u0 p0 c0 {6,S} {19,T} +19 C u0 p0 c0 {18,T} {38,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {19,S} + +C20H21-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {2,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {8,S} {28,S} {29,S} {30,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 C u0 p0 c0 {2,S} {11,B} {12,B} +8 *2 C u1 p0 c0 {1,S} {5,S} {19,S} +9 C u0 p0 c0 {6,B} {13,B} {31,S} +10 C u0 p0 c0 {6,B} {14,B} {32,S} +11 C u0 p0 c0 {7,B} {16,B} {37,S} +12 C u0 p0 c0 {7,B} {18,B} {38,S} +13 C u0 p0 c0 {9,B} {15,B} {33,S} +14 C u0 p0 c0 {10,B} {15,B} {34,S} +15 C u0 p0 c0 {13,B} {14,B} {35,S} +16 C u0 p0 c0 {11,B} {17,B} {36,S} +17 C u0 p0 c0 {16,B} {18,B} {39,S} +18 C u0 p0 c0 {12,B} {17,B} {40,S} +19 C u0 p0 c0 {8,S} {20,T} +20 C u0 p0 c0 {19,T} {41,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {11,S} +38 H u0 p0 c0 {12,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {20,S} + +C21H23-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +4 C u0 p0 c0 {1,S} {28,S} {29,S} {30,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {9,S} {31,S} {32,S} {33,S} +7 C u0 p0 c0 {1,S} {12,B} {13,B} +8 C u0 p0 c0 {2,S} {10,B} {11,B} +9 *2 C u1 p0 c0 {2,S} {6,S} {20,S} +10 C u0 p0 c0 {8,B} {14,B} {34,S} +11 C u0 p0 c0 {8,B} {15,B} {35,S} +12 C u0 p0 c0 {7,B} {17,B} {40,S} +13 C u0 p0 c0 {7,B} {18,B} {42,S} +14 C u0 p0 c0 {10,B} {16,B} {36,S} +15 C u0 p0 c0 {11,B} {16,B} {37,S} +16 C u0 p0 c0 {14,B} {15,B} {38,S} +17 C u0 p0 c0 {12,B} {19,B} {39,S} +18 C u0 p0 c0 {13,B} {19,B} {41,S} +19 C u0 p0 c0 {17,B} {18,B} {43,S} +20 C u0 p0 c0 {9,S} {21,T} +21 C u0 p0 c0 {20,T} {44,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {4,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {6,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {11,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {17,S} +40 H u0 p0 c0 {12,S} +41 H u0 p0 c0 {18,S} +42 H u0 p0 c0 {13,S} +43 H u0 p0 c0 {19,S} +44 H u0 p0 c0 {21,S} + +C15H15-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +7 C u0 p0 c0 {5,B} {10,B} {24,S} +8 C u0 p0 c0 {5,B} {9,B} {26,S} +9 C u0 p0 c0 {8,B} {11,B} {25,S} +10 C u0 p0 c0 {7,B} {11,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {2,S} {14,T} +13 C u0 p0 c0 {6,S} {15,T} +14 C u0 p0 c0 {12,T} {29,S} +15 C u0 p0 c0 {13,T} {30,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} + +C16H17-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {13,S} {17,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {5,S} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {29,S} +9 C u0 p0 c0 {6,B} {11,B} {30,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {31,S} +13 C u0 p0 c0 {2,S} {15,T} +14 C u0 p0 c0 {7,S} {16,T} +15 C u0 p0 c0 {13,T} {32,S} +16 C u0 p0 c0 {14,T} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} + +C17H19-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {14,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {8,S} {27,S} {28,S} {29,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {1,S} {6,S} {15,S} +9 C u0 p0 c0 {7,B} {11,B} {30,S} +10 C u0 p0 c0 {7,B} {12,B} {31,S} +11 C u0 p0 c0 {9,B} {13,B} {32,S} +12 C u0 p0 c0 {10,B} {13,B} {33,S} +13 C u0 p0 c0 {11,B} {12,B} {34,S} +14 C u0 p0 c0 {2,S} {16,T} +15 C u0 p0 c0 {8,S} {17,T} +16 C u0 p0 c0 {14,T} {36,S} +17 C u0 p0 c0 {15,T} {35,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {17,S} +36 H u0 p0 c0 {16,S} + +C14H15-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +6 *3 C u0 p0 c0 {1,S} {12,D} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +5 *3 C u0 p0 c0 {1,S} {3,S} {13,D} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {4,S} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {5,D} {30,S} {31,S} +14 C u0 p0 c0 {7,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C18H17-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +3 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *3 C u0 p0 c0 {1,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +7 C u0 p0 c0 {4,B} {11,B} {25,S} +8 C u0 p0 c0 {4,B} {12,B} {26,S} +9 C u0 p0 c0 {5,B} {15,B} {33,S} +10 C u0 p0 c0 {5,B} {16,B} {34,S} +11 C u0 p0 c0 {7,B} {13,B} {27,S} +12 C u0 p0 c0 {8,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {15,B} {16,B} {30,S} +15 C u0 p0 c0 {9,B} {14,B} {31,S} +16 C u0 p0 c0 {10,B} {14,B} {32,S} +17 C u0 p0 c0 {6,S} {18,T} +18 C u0 p0 c0 {17,T} {35,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {18,S} + +C10H10-17 +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u0 p0 c0 {2,B} {8,B} {15,S} +5 C u0 p0 c0 {2,B} {6,B} {18,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {4,B} {7,B} {17,S} +9 C u0 p0 c0 {10,D} {19,S} {20,S} +10 *2 C u0 p0 c0 {3,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C11H13-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {9,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {22,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {5,B} {8,B} {21,S} +10 C u0 p0 c0 {11,D} {23,S} {24,S} +11 *2 C u1 p0 c0 {1,S} {10,D} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} + +C12H15-51 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {25,S} +11 C u0 p0 c0 {12,D} {26,S} {27,S} +12 *2 C u1 p0 c0 {1,S} {11,D} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} + +C13H17-55 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {13,D} {29,S} {30,S} +13 *2 C u1 p0 c0 {1,S} {12,D} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} + +C14H19-41 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {14,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {27,S} +9 C u0 p0 c0 {7,B} {11,B} {28,S} +10 C u0 p0 c0 {8,B} {12,B} {29,S} +11 C u0 p0 c0 {9,B} {12,B} {30,S} +12 C u0 p0 c0 {10,B} {11,B} {31,S} +13 C u0 p0 c0 {14,D} {32,S} {33,S} +14 *2 C u1 p0 c0 {2,S} {13,D} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {13,S} + +C13H15-47 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 C u0 p0 c0 {2,S} {11,D} {19,S} +6 C u0 p0 c0 {4,B} {8,B} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {5,D} {25,S} {26,S} +12 C u0 p0 c0 {13,D} {27,S} {28,S} +13 *2 C u1 p0 c0 {1,S} {12,D} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} + +C14H17-59 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {2,S} {12,D} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {23,S} +8 C u0 p0 c0 {5,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {6,D} {28,S} {29,S} +13 C u0 p0 c0 {14,D} {30,S} {31,S} +14 *2 C u1 p0 c0 {1,S} {13,D} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} + +C15H19-49 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {13,D} {25,S} +8 C u0 p0 c0 {6,B} {10,B} {26,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {7,D} {31,S} {32,S} +14 C u0 p0 c0 {15,D} {33,S} {34,S} +15 *2 C u1 p0 c0 {2,S} {14,D} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} + +C15H17-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {2,S} {13,D} {20,S} +6 C u0 p0 c0 {2,S} {12,D} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 C u0 p0 c0 {5,D} {29,S} {30,S} +14 C u0 p0 c0 {15,D} {31,S} {32,S} +15 *2 C u1 p0 c0 {1,S} {14,D} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} + +C16H19-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {16,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {14,D} {23,S} +7 C u0 p0 c0 {1,S} {13,D} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {25,S} +9 C u0 p0 c0 {5,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {7,D} {30,S} {31,S} +14 C u0 p0 c0 {6,D} {32,S} {33,S} +15 C u0 p0 c0 {16,D} {34,S} {35,S} +16 *2 C u1 p0 c0 {2,S} {15,D} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} + +C17H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {4,B} {10,B} {23,S} +7 C u0 p0 c0 {4,B} {11,B} {24,S} +8 C u0 p0 c0 {5,B} {15,B} {28,S} +9 C u0 p0 c0 {5,B} {14,B} {29,S} +10 C u0 p0 c0 {6,B} {12,B} {25,S} +11 C u0 p0 c0 {7,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {14,B} {15,B} {30,S} +14 C u0 p0 c0 {9,B} {13,B} {31,S} +15 C u0 p0 c0 {8,B} {13,B} {32,S} +16 C u0 p0 c0 {17,D} {33,S} {34,S} +17 *2 C u1 p0 c0 {1,S} {16,D} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {16,S} + +C18H19-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {19,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {2,S} {9,B} {10,B} +7 C u0 p0 c0 {5,B} {11,B} {26,S} +8 C u0 p0 c0 {5,B} {12,B} {27,S} +9 C u0 p0 c0 {6,B} {15,B} {33,S} +10 C u0 p0 c0 {6,B} {14,B} {35,S} +11 C u0 p0 c0 {7,B} {13,B} {28,S} +12 C u0 p0 c0 {8,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {10,B} {16,B} {31,S} +15 C u0 p0 c0 {9,B} {16,B} {32,S} +16 C u0 p0 c0 {14,B} {15,B} {34,S} +17 C u0 p0 c0 {18,D} {36,S} {37,S} +18 *2 C u1 p0 c0 {1,S} {17,D} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {9,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {17,S} + +C19H21-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {19,S} +3 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +4 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +5 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {10,B} {11,B} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {29,S} +9 C u0 p0 c0 {7,B} {13,B} {30,S} +10 C u0 p0 c0 {6,B} {16,B} {35,S} +11 C u0 p0 c0 {6,B} {17,B} {38,S} +12 C u0 p0 c0 {8,B} {14,B} {31,S} +13 C u0 p0 c0 {9,B} {14,B} {32,S} +14 C u0 p0 c0 {12,B} {13,B} {33,S} +15 C u0 p0 c0 {16,B} {17,B} {34,S} +16 C u0 p0 c0 {10,B} {15,B} {36,S} +17 C u0 p0 c0 {11,B} {15,B} {37,S} +18 C u0 p0 c0 {19,D} {39,S} {40,S} +19 *2 C u1 p0 c0 {2,S} {18,D} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {10,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {11,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {18,S} + +C13H13-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {22,S} +6 C u0 p0 c0 {4,B} {8,B} {23,S} +7 C u0 p0 c0 {5,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {20,S} +9 C u0 p0 c0 {7,B} {8,B} {21,S} +10 C u0 p0 c0 {11,D} {24,S} {25,S} +11 *2 C u1 p0 c0 {1,S} {10,D} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {13,S} + +C14H15-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {13,S} {15,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {25,S} +7 C u0 p0 c0 {5,B} {10,B} {26,S} +8 C u0 p0 c0 {9,B} {10,B} {22,S} +9 C u0 p0 c0 {6,B} {8,B} {23,S} +10 C u0 p0 c0 {7,B} {8,B} {24,S} +11 C u0 p0 c0 {12,D} {27,S} {28,S} +12 *2 C u1 p0 c0 {1,S} {11,D} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {14,S} + +C15H17-33 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {28,S} +8 C u0 p0 c0 {6,B} {10,B} {29,S} +9 C u0 p0 c0 {10,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {9,B} {26,S} +11 C u0 p0 c0 {7,B} {9,B} {27,S} +12 C u0 p0 c0 {13,D} {30,S} {31,S} +13 *2 C u1 p0 c0 {2,S} {12,D} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {15,S} + +C12H13-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *3 C u0 p0 c0 {1,S} {10,D} {16,S} +5 C u0 p0 c0 {3,B} {9,B} {18,S} +6 C u0 p0 c0 {3,B} {7,B} {19,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {5,B} {8,B} {21,S} +10 C u0 p0 c0 {4,D} {22,S} {23,S} +11 C u0 p0 c0 {12,D} {24,S} {25,S} +12 *2 C u1 p0 c0 {1,S} {11,D} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} + +C13H15-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {11,D} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {20,S} +7 C u0 p0 c0 {5,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {4,D} {25,S} {26,S} +12 C u0 p0 c0 {13,D} {27,S} {28,S} +13 *2 C u1 p0 c0 {1,S} {12,D} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} + +C16H15-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {16,S} +2 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {3,B} {9,B} {20,S} +6 C u0 p0 c0 {3,B} {10,B} {21,S} +7 C u0 p0 c0 {4,B} {14,B} {28,S} +8 C u0 p0 c0 {4,B} {13,B} {29,S} +9 C u0 p0 c0 {5,B} {11,B} {22,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {24,S} +12 C u0 p0 c0 {13,B} {14,B} {26,S} +13 C u0 p0 c0 {8,B} {12,B} {25,S} +14 C u0 p0 c0 {7,B} {12,B} {27,S} +15 C u0 p0 c0 {16,D} {30,S} {31,S} +16 *2 C u1 p0 c0 {1,S} {15,D} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {15,S} + +C5H7-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C6H9-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C7H11-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C8H13-44 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C7H9-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *2 C u1 p0 c0 {1,S} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 *2 C u1 p0 c0 {2,S} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-45 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 *2 C u1 p0 c0 {2,S} {18,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H11-33 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {1,S} {7,D} {13,S} +5 *2 C u1 p0 c0 {2,S} {14,S} {15,S} +6 C u0 p0 c0 {3,D} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-43 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 *2 C u1 p0 c0 {2,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {4,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H11-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 C u0 p0 c0 {5,B} {7,B} {19,S} +9 *2 C u1 p0 c0 {1,S} {20,S} {21,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} + +C12H13-27 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {20,S} +7 C u0 p0 c0 {6,B} {9,B} {19,S} +8 C u0 p0 c0 {5,B} {9,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {22,S} +10 *2 C u1 p0 c0 {2,S} {23,S} {24,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-49 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {10,B} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {22,S} +8 C u0 p0 c0 {7,B} {9,B} {23,S} +9 C u0 p0 c0 {8,B} {10,B} {24,S} +10 C u0 p0 c0 {6,B} {9,B} {25,S} +11 *2 C u1 p0 c0 {2,S} {26,S} {27,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C7H7-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {7,T} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 C u0 p0 c0 {4,T} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C8H9-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {2,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {8,T} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 C u0 p0 c0 {5,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C9H11-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,T} {19,S} +9 C u0 p0 c0 {7,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C6H7-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +C7H9-41 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u1 p0 c0 {1,S} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C5H6-6 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *1 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +C6H9-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C7H11-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {17,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C8H13-45 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {20,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C9H15-47 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {23,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} + +C8H11-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-46 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {18,S} +6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-51 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {21,S} +7 C u0 p0 c0 {1,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H13-44 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-57 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {19,S} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 C u0 p0 c0 {1,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H13-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {19,S} +6 C u0 p0 c0 {4,B} {9,B} {22,S} +7 C u0 p0 c0 {4,B} {8,B} {23,S} +8 C u0 p0 c0 {7,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {10,B} {21,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {4,S} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {23,S} +8 C u0 p0 c0 {5,B} {10,B} {27,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} + +C14H17-60 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {25,S} +8 C u0 p0 c0 {6,B} {10,B} {27,S} +9 C u0 p0 c0 {6,B} {12,B} {28,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {29,S} +12 C u0 p0 c0 {9,B} {11,B} {30,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C8H9-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,T} {16,S} +8 C u0 p0 c0 {6,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C9H11-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {18,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,T} {19,S} +9 C u0 p0 c0 {7,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C10H13-45 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {21,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,T} {22,S} +10 C u0 p0 c0 {8,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} + +C7H9-42 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {12,S} +4 *3 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-30 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {9,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C11H11-11 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {10,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {16,S} +5 C u0 p0 c0 {3,B} {8,B} {20,S} +6 C u0 p0 c0 {3,B} {9,B} {21,S} +7 C u0 p0 c0 {8,B} {9,B} {19,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {6,B} {7,B} {18,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} + +C6H8-12 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C7H11-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} + +C8H13-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} + +C9H15-48 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} + +C10H17-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} + +C9H13-47 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {8,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {2,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-41 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H15-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-53 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {9,D} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H15-51 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {12,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {23,S} +8 C u0 p0 c0 {6,B} {9,B} {25,S} +9 C u0 p0 c0 {8,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {26,S} +11 C u0 p0 c0 {7,B} {10,B} {27,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-61 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {13,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {27,S} +9 C u0 p0 c0 {7,B} {11,B} {28,S} +10 C u0 p0 c0 {8,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {14,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {29,S} +10 C u0 p0 c0 {8,B} {12,B} {30,S} +11 C u0 p0 c0 {9,B} {13,B} {31,S} +12 C u0 p0 c0 {10,B} {13,B} {32,S} +13 C u0 p0 c0 {11,B} {12,B} {33,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C9H11-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {9,T} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 C u0 p0 c0 {6,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C10H13-46 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,T} {22,S} +10 C u0 p0 c0 {8,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} + +C11H15-59 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,T} {25,S} +11 C u0 p0 c0 {9,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C8H11-31 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *3 C u0 p0 c0 {1,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-48 +multiplicity 2 +1 *1 C u0 p0 c0 {5,S} {6,S} {8,S} {10,S} +2 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *3 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C12H13-29 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {23,S} +7 C u0 p0 c0 {5,B} {10,B} {24,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {8,B} {21,S} +10 C u0 p0 c0 {7,B} {8,B} {22,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} + +C6H6-7 +1 *2 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *1 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +C7H9-43 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {15,S} +5 C u0 p0 c0 {4,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-49 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {6,S} {18,S} +6 C u0 p0 c0 {5,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-53 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {21,S} +7 C u0 p0 c0 {6,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C9H11-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-47 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {2,S} {6,S} {16,S} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {4,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-60 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {8,D} {20,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {9,D} {21,S} +8 C u0 p0 c0 {5,D} {24,S} {25,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C11H13-33 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {13,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {4,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {18,S} {19,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} + +C12H15-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {8,D} {18,S} +5 C u0 p0 c0 {1,S} {9,D} {19,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {10,D} {20,S} +8 C u0 p0 c0 {4,D} {23,S} {24,S} +9 C u0 p0 c0 {5,D} {25,S} {26,S} +10 C u0 p0 c0 {7,D} {21,S} {22,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} + +C13H13-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {12,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {10,S} {17,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {3,B} {7,B} {23,S} +7 C u0 p0 c0 {6,B} {9,B} {20,S} +8 C u0 p0 c0 {5,B} {9,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {22,S} +10 C u0 p0 c0 {4,S} {11,D} {18,S} +11 C u0 p0 c0 {10,D} {24,S} {25,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C14H15-25 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {13,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {2,S} {11,S} {20,S} +6 C u0 p0 c0 {4,B} {9,B} {23,S} +7 C u0 p0 c0 {4,B} {8,B} {24,S} +8 C u0 p0 c0 {7,B} {10,B} {22,S} +9 C u0 p0 c0 {6,B} {10,B} {25,S} +10 C u0 p0 c0 {8,B} {9,B} {26,S} +11 C u0 p0 c0 {5,S} {12,D} {21,S} +12 C u0 p0 c0 {11,D} {27,S} {28,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {12,S} {23,S} +7 C u0 p0 c0 {5,B} {10,B} {27,S} +8 C u0 p0 c0 {5,B} {11,B} {28,S} +9 C u0 p0 c0 {10,B} {11,B} {25,S} +10 C u0 p0 c0 {7,B} {9,B} {26,S} +11 C u0 p0 c0 {8,B} {9,B} {29,S} +12 C u0 p0 c0 {6,S} {13,D} {24,S} +13 C u0 p0 c0 {12,D} {30,S} {31,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C9H9-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +4 C u0 p0 c0 {3,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {9,T} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 C u0 p0 c0 {6,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H11-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {2,S} {5,S} {16,S} +5 C u0 p0 c0 {4,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {10,T} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {6,S} {19,S} +6 C u0 p0 c0 {5,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 C u0 p0 c0 {1,S} {11,T} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 C u0 p0 c0 {8,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C8H9-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-38 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *2 C u1 p0 c0 {1,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {7,D} {15,S} +6 C u0 p0 c0 {3,D} {18,S} {19,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C12H11-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *2 C u1 p0 c0 {1,S} {9,S} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {19,S} +5 C u0 p0 c0 {2,B} {8,B} {20,S} +6 C u0 p0 c0 {7,B} {8,B} {17,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u0 p0 c0 {5,B} {6,B} {18,S} +9 C u0 p0 c0 {3,S} {10,D} {15,S} +10 C u0 p0 c0 {9,D} {21,S} {22,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {23,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {12,S} + +C7H8-19 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *1 C u0 p0 c0 {2,D} {6,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +C8H11-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-50 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {8,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C10H13-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {2,S} {7,D} {17,S} +6 C u0 p0 c0 {4,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-61 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {24,S} {25,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C12H17-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,D} {23,S} +8 C u0 p0 c0 {6,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {27,S} {28,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} + +C12H15-53 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {4,S} {10,D} {20,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {5,D} {25,S} {26,S} +10 C u0 p0 c0 {7,D} {21,S} {22,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} + +C13H17-56 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {10,D} {21,S} +7 C u0 p0 c0 {1,S} {9,D} {22,S} +8 C u0 p0 c0 {5,S} {11,D} {23,S} +9 C u0 p0 c0 {7,D} {26,S} {27,S} +10 C u0 p0 c0 {6,D} {28,S} {29,S} +11 C u0 p0 c0 {8,D} {24,S} {25,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {13,S} + +C14H15-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {11,B} {22,S} +7 C u0 p0 c0 {5,B} {10,B} {25,S} +8 C u0 p0 c0 {4,S} {12,D} {21,S} +9 C u0 p0 c0 {10,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {9,B} {24,S} +11 C u0 p0 c0 {6,B} {9,B} {26,S} +12 C u0 p0 c0 {8,D} {27,S} {28,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {14,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {10,B} {28,S} +8 C u0 p0 c0 {6,B} {12,B} {29,S} +9 C u0 p0 c0 {5,S} {13,D} {24,S} +10 C u0 p0 c0 {7,B} {11,B} {25,S} +11 C u0 p0 c0 {10,B} {12,B} {26,S} +12 C u0 p0 c0 {8,B} {11,B} {27,S} +13 C u0 p0 c0 {9,D} {30,S} {31,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-31 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {15,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {29,S} +9 C u0 p0 c0 {7,B} {11,B} {30,S} +10 C u0 p0 c0 {6,S} {14,D} {27,S} +11 C u0 p0 c0 {9,B} {13,B} {28,S} +12 C u0 p0 c0 {8,B} {13,B} {31,S} +13 C u0 p0 c0 {11,B} {12,B} {32,S} +14 C u0 p0 c0 {10,D} {33,S} {34,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C10H11-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {10,T} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C12H15-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {23,S} +8 C u0 p0 c0 {7,D} {24,S} {25,S} +9 C u0 p0 c0 {1,S} {12,T} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 C u0 p0 c0 {9,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C9H11-39 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-49 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {9,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {6,S} +5 *3 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {4,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C13H13-14 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {12,S} {14,S} +2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {9,B} {22,S} +6 C u0 p0 c0 {4,B} {10,B} {23,S} +7 C u0 p0 c0 {3,S} {11,D} {18,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {5,B} {8,B} {19,S} +10 C u0 p0 c0 {6,B} {8,B} {21,S} +11 C u0 p0 c0 {7,D} {24,S} {25,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C8H8-5 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 *1 C u0 p0 c0 {1,D} {7,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} + +C9H11-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-50 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,D} {17,S} +6 C u0 p0 c0 {4,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-62 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,D} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-55 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {11,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {9,D} {23,S} +8 C u0 p0 c0 {6,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C11H13-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 C u0 p0 c0 {3,S} {8,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {4,D} {22,S} {23,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 C u0 p0 c0 {6,D} {20,S} {21,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} + +C12H15-55 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 C u0 p0 c0 {4,S} {9,D} {19,S} +7 C u0 p0 c0 {4,S} {10,D} {20,S} +8 C u0 p0 c0 {5,D} {25,S} {26,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} + +C13H17-57 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {5,S} {10,D} {22,S} +8 C u0 p0 c0 {5,S} {11,D} {23,S} +9 C u0 p0 c0 {6,D} {28,S} {29,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {13,S} + +C13H15-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {12,S} {15,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {9,D} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {3,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {11,D} {19,S} +8 C u0 p0 c0 {5,D} {24,S} {25,S} +9 C u0 p0 c0 {4,D} {26,S} {27,S} +10 C u0 p0 c0 {6,D} {20,S} {21,S} +11 C u0 p0 c0 {7,D} {22,S} {23,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {13,S} + +C14H17-62 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,D} {19,S} +6 C u0 p0 c0 {1,S} {10,D} {20,S} +7 C u0 p0 c0 {4,S} {11,D} {21,S} +8 C u0 p0 c0 {4,S} {12,D} {22,S} +9 C u0 p0 c0 {5,D} {27,S} {28,S} +10 C u0 p0 c0 {6,D} {29,S} {30,S} +11 C u0 p0 c0 {7,D} {23,S} {24,S} +12 C u0 p0 c0 {8,D} {25,S} {26,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {14,S} + +C15H15-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {14,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {9,B} {23,S} +6 C u0 p0 c0 {4,B} {10,B} {24,S} +7 C u0 p0 c0 {3,S} {12,D} {19,S} +8 C u0 p0 c0 {3,S} {13,D} {20,S} +9 C u0 p0 c0 {5,B} {11,B} {21,S} +10 C u0 p0 c0 {6,B} {11,B} {22,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {7,D} {26,S} {27,S} +13 C u0 p0 c0 {8,D} {28,S} {29,S} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {30,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {15,S} + +C16H17-27 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {17,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {15,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +6 C u0 p0 c0 {4,B} {11,B} {25,S} +7 C u0 p0 c0 {4,B} {12,B} {27,S} +8 C u0 p0 c0 {5,S} {13,D} {22,S} +9 C u0 p0 c0 {5,S} {14,D} {23,S} +10 C u0 p0 c0 {11,B} {12,B} {24,S} +11 C u0 p0 c0 {6,B} {10,B} {26,S} +12 C u0 p0 c0 {7,B} {10,B} {28,S} +13 C u0 p0 c0 {8,D} {29,S} {30,S} +14 C u0 p0 c0 {9,D} {31,S} {32,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {33,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} + +C17H19-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {16,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +7 C u0 p0 c0 {5,B} {12,B} {30,S} +8 C u0 p0 c0 {5,B} {13,B} {31,S} +9 C u0 p0 c0 {6,S} {14,D} {25,S} +10 C u0 p0 c0 {6,S} {15,D} {26,S} +11 C u0 p0 c0 {12,B} {13,B} {27,S} +12 C u0 p0 c0 {7,B} {11,B} {28,S} +13 C u0 p0 c0 {8,B} {11,B} {29,S} +14 C u0 p0 c0 {9,D} {32,S} {33,S} +15 C u0 p0 c0 {10,D} {34,S} {35,S} +16 C u0 p0 c0 {2,S} {17,T} +17 C u0 p0 c0 {16,T} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} + +C11H11-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {15,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,T} {21,S} +11 C u0 p0 c0 {9,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C12H13-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {9,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,D} {18,S} +6 C u0 p0 c0 {4,S} {8,D} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {1,S} {12,T} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 C u0 p0 c0 {9,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C13H15-53 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,D} {21,S} +7 C u0 p0 c0 {5,S} {9,D} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {1,S} {13,T} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 C u0 p0 c0 {10,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} + +C10H11-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {13,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {3,D} {19,S} {20,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 C u0 p0 c0 {5,D} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} + +C11H13-37 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {10,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {8,D} {16,S} +6 C u0 p0 c0 {4,S} {9,D} {17,S} +7 C u0 p0 c0 {3,D} {22,S} {23,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 C u0 p0 c0 {6,D} {20,S} {21,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} + +C14H13-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {13,S} {15,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {9,B} {21,S} +5 C u0 p0 c0 {3,B} {10,B} {22,S} +6 C u0 p0 c0 {2,S} {11,D} {16,S} +7 C u0 p0 c0 {2,S} {12,D} {17,S} +8 C u0 p0 c0 {9,B} {10,B} {18,S} +9 C u0 p0 c0 {4,B} {8,B} {19,S} +10 C u0 p0 c0 {5,B} {8,B} {20,S} +11 C u0 p0 c0 {6,D} {23,S} {24,S} +12 C u0 p0 c0 {7,D} {25,S} {26,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {27,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {14,S} + +C11H11-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +5 C u0 p0 c0 {3,B} {7,B} {17,S} +6 C u0 p0 c0 {3,B} {8,B} {18,S} +7 C u0 p0 c0 {5,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {20,S} +9 C u0 p0 c0 {7,B} {8,B} {21,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} + +C12H13-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +6 C u0 p0 c0 {4,B} {8,B} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {23,S} +8 C u0 p0 c0 {5,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-63 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {25,S} +8 C u0 p0 c0 {6,B} {10,B} {26,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C13H13-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {12,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +5 C u0 p0 c0 {2,S} {11,D} {18,S} +6 C u0 p0 c0 {3,B} {8,B} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {5,D} {24,S} {25,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C14H15-27 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {13,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {2,S} {4,S} {20,S} +6 C u0 p0 c0 {1,S} {12,D} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {14,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {13,D} {24,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {23,S} +8 C u0 p0 c0 {5,B} {10,B} {25,S} +9 C u0 p0 c0 {5,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {6,D} {30,S} {31,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C15H15-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {14,S} {17,S} +3 C u0 p0 c0 {4,S} {7,B} {8,B} +4 *2 C u1 p0 c0 {2,S} {3,S} {18,S} +5 C u0 p0 c0 {1,S} {13,D} {19,S} +6 C u0 p0 c0 {1,S} {12,D} {20,S} +7 C u0 p0 c0 {3,B} {9,B} {21,S} +8 C u0 p0 c0 {3,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {11,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 C u0 p0 c0 {5,D} {28,S} {29,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {30,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {15,S} + +C16H17-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {15,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {2,S} {4,S} {21,S} +6 C u0 p0 c0 {1,S} {13,D} {22,S} +7 C u0 p0 c0 {1,S} {14,D} {23,S} +8 C u0 p0 c0 {4,B} {10,B} {24,S} +9 C u0 p0 c0 {4,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} + +C17H15-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {16,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {19,S} {20,S} +3 C u0 p0 c0 {2,S} {6,B} {7,B} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +6 C u0 p0 c0 {3,B} {14,B} {28,S} +7 C u0 p0 c0 {3,B} {13,B} {30,S} +8 C u0 p0 c0 {4,B} {10,B} {22,S} +9 C u0 p0 c0 {4,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 C u0 p0 c0 {7,B} {15,B} {27,S} +14 C u0 p0 c0 {6,B} {15,B} {29,S} +15 C u0 p0 c0 {13,B} {14,B} {31,S} +16 C u0 p0 c0 {1,S} {17,T} +17 C u0 p0 c0 {16,T} {32,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {15,S} +32 H u0 p0 c0 {17,S} + +C18H17-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {19,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {17,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {24,S} +7 C u0 p0 c0 {4,B} {14,B} {31,S} +8 C u0 p0 c0 {4,B} {15,B} {34,S} +9 C u0 p0 c0 {5,B} {11,B} {25,S} +10 C u0 p0 c0 {5,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {7,B} {16,B} {30,S} +15 C u0 p0 c0 {8,B} {16,B} {32,S} +16 C u0 p0 c0 {14,B} {15,B} {33,S} +17 C u0 p0 c0 {2,S} {18,T} +18 C u0 p0 c0 {17,T} {35,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {8,S} +35 H u0 p0 c0 {18,S} + +C19H19-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {18,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 C u0 p0 c0 {7,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {27,S} +8 C u0 p0 c0 {5,B} {17,B} {33,S} +9 C u0 p0 c0 {5,B} {16,B} {36,S} +10 C u0 p0 c0 {6,B} {12,B} {28,S} +11 C u0 p0 c0 {6,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {14,B} {30,S} +13 C u0 p0 c0 {11,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {16,B} {17,B} {34,S} +16 C u0 p0 c0 {9,B} {15,B} {35,S} +17 C u0 p0 c0 {8,B} {15,B} {37,S} +18 C u0 p0 c0 {2,S} {19,T} +19 C u0 p0 c0 {18,T} {38,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {8,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {9,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {19,S} + +C13H11-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +5 C u0 p0 c0 {3,B} {7,B} {18,S} +6 C u0 p0 c0 {3,B} {8,B} {19,S} +7 C u0 p0 c0 {5,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {9,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {22,S} +10 C u0 p0 c0 {1,S} {12,T} +11 C u0 p0 c0 {2,S} {13,T} +12 C u0 p0 c0 {10,T} {23,S} +13 C u0 p0 c0 {11,T} {24,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} + +C14H13-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {11,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {2,S} {4,S} {20,S} +6 C u0 p0 c0 {4,B} {10,B} {23,S} +7 C u0 p0 c0 {4,B} {8,B} {25,S} +8 C u0 p0 c0 {7,B} {9,B} {21,S} +9 C u0 p0 c0 {8,B} {10,B} {22,S} +10 C u0 p0 c0 {6,B} {9,B} {24,S} +11 C u0 p0 c0 {1,S} {13,T} +12 C u0 p0 c0 {2,S} {14,T} +13 C u0 p0 c0 {11,T} {26,S} +14 C u0 p0 c0 {12,T} {27,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {14,S} + +C15H15-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {13,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {23,S} +7 C u0 p0 c0 {5,B} {9,B} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {1,S} {15,T} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 C u0 p0 c0 {12,T} {30,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} + +C12H11-5 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {11,S} {13,S} +2 C u0 p0 c0 {3,S} {5,B} {6,B} +3 *2 C u1 p0 c0 {1,S} {2,S} {14,S} +4 *3 C u0 p0 c0 {1,S} {10,D} {15,S} +5 C u0 p0 c0 {2,B} {7,B} {16,S} +6 C u0 p0 c0 {2,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {19,S} +9 C u0 p0 c0 {7,B} {8,B} {20,S} +10 C u0 p0 c0 {4,D} {21,S} {22,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {23,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {12,S} + +C13H13-16 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {5,S} {12,S} {14,S} +2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {11,D} +4 C u0 p0 c0 {5,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +6 C u0 p0 c0 {4,B} {8,B} {19,S} +7 C u0 p0 c0 {4,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {3,D} {24,S} {25,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C16H13-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {15,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {4,S} {7,B} {8,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +5 C u0 p0 c0 {2,B} {14,B} {27,S} +6 C u0 p0 c0 {2,B} {13,B} {28,S} +7 C u0 p0 c0 {3,B} {9,B} {19,S} +8 C u0 p0 c0 {3,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {11,B} {21,S} +10 C u0 p0 c0 {8,B} {11,B} {22,S} +11 C u0 p0 c0 {9,B} {10,B} {23,S} +12 C u0 p0 c0 {13,B} {14,B} {25,S} +13 C u0 p0 c0 {6,B} {12,B} {24,S} +14 C u0 p0 c0 {5,B} {12,B} {26,S} +15 C u0 p0 c0 {1,S} {16,T} +16 C u0 p0 c0 {15,T} {29,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {16,S} + +C11H10-3 +1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,D} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {6,B} {7,B} {19,S} +9 *1 C u0 p0 c0 {2,D} {10,S} {20,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {11,S} + +C12H13-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {20,S} +7 C u0 p0 c0 {5,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-55 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {12,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-64 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {13,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-51 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {14,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {29,S} +10 C u0 p0 c0 {8,B} {12,B} {30,S} +11 C u0 p0 c0 {9,B} {13,B} {31,S} +12 C u0 p0 c0 {10,B} {13,B} {32,S} +13 C u0 p0 c0 {11,B} {12,B} {33,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C14H15-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {7,B} {8,B} +6 C u0 p0 c0 {2,S} {12,D} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {5,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-37 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {14,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {8,B} {9,B} +7 C u0 p0 c0 {1,S} {13,D} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {7,D} {30,S} {31,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {15,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {9,B} {10,B} +8 C u0 p0 c0 {1,S} {14,D} {27,S} +9 C u0 p0 c0 {7,B} {11,B} {28,S} +10 C u0 p0 c0 {7,B} {12,B} {29,S} +11 C u0 p0 c0 {9,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {13,B} {31,S} +13 C u0 p0 c0 {11,B} {12,B} {32,S} +14 C u0 p0 c0 {8,D} {33,S} {34,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C16H17-29 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {17,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {15,S} {18,S} +3 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {8,B} {9,B} +6 C u0 p0 c0 {1,S} {14,D} {22,S} +7 C u0 p0 c0 {1,S} {13,D} {23,S} +8 C u0 p0 c0 {5,B} {10,B} {24,S} +9 C u0 p0 c0 {5,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {7,D} {29,S} {30,S} +14 C u0 p0 c0 {6,D} {31,S} {32,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {33,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} + +C17H19-31 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {9,B} {10,B} +7 C u0 p0 c0 {1,S} {14,D} {25,S} +8 C u0 p0 c0 {1,S} {15,D} {26,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {6,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {7,D} {32,S} {33,S} +15 C u0 p0 c0 {8,D} {34,S} {35,S} +16 C u0 p0 c0 {2,S} {17,T} +17 C u0 p0 c0 {16,T} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} + +C18H17-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {17,S} {19,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +3 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 C u0 p0 c0 {4,S} {9,B} {10,B} +7 C u0 p0 c0 {5,B} {14,B} {30,S} +8 C u0 p0 c0 {5,B} {16,B} {31,S} +9 C u0 p0 c0 {6,B} {11,B} {25,S} +10 C u0 p0 c0 {6,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {7,B} {15,B} {32,S} +15 C u0 p0 c0 {14,B} {16,B} {33,S} +16 C u0 p0 c0 {8,B} {15,B} {34,S} +17 C u0 p0 c0 {1,S} {18,T} +18 C u0 p0 c0 {17,T} {35,S} +19 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {8,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {18,S} + +C19H19-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {20,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {18,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {5,S} {25,S} {26,S} {27,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 C u0 p0 c0 {5,S} {10,B} {11,B} +8 C u0 p0 c0 {6,B} {16,B} {34,S} +9 C u0 p0 c0 {6,B} {17,B} {37,S} +10 C u0 p0 c0 {7,B} {12,B} {28,S} +11 C u0 p0 c0 {7,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {14,B} {30,S} +13 C u0 p0 c0 {11,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {16,B} {17,B} {33,S} +16 C u0 p0 c0 {8,B} {15,B} {35,S} +17 C u0 p0 c0 {9,B} {15,B} {36,S} +18 C u0 p0 c0 {2,S} {19,T} +19 C u0 p0 c0 {18,T} {38,S} +20 H u0 p0 c0 {1,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {8,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} +37 H u0 p0 c0 {9,S} +38 H u0 p0 c0 {19,S} + +C20H21-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {6,S} {28,S} {29,S} {30,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 C u0 p0 c0 {6,S} {11,B} {12,B} +9 C u0 p0 c0 {7,B} {17,B} {36,S} +10 C u0 p0 c0 {7,B} {16,B} {39,S} +11 C u0 p0 c0 {8,B} {13,B} {31,S} +12 C u0 p0 c0 {8,B} {14,B} {32,S} +13 C u0 p0 c0 {11,B} {15,B} {33,S} +14 C u0 p0 c0 {12,B} {15,B} {34,S} +15 C u0 p0 c0 {13,B} {14,B} {35,S} +16 C u0 p0 c0 {10,B} {18,B} {37,S} +17 C u0 p0 c0 {9,B} {18,B} {38,S} +18 C u0 p0 c0 {16,B} {17,B} {40,S} +19 C u0 p0 c0 {2,S} {20,T} +20 C u0 p0 c0 {19,T} {41,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {9,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {17,S} +39 H u0 p0 c0 {10,S} +40 H u0 p0 c0 {18,S} +41 H u0 p0 c0 {20,S} + +C14H13-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {8,B} {21,S} +7 C u0 p0 c0 {5,B} {10,B} {25,S} +8 C u0 p0 c0 {6,B} {9,B} {22,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {7,B} {9,B} {24,S} +11 C u0 p0 c0 {1,S} {14,T} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 C u0 p0 c0 {11,T} {27,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {14,S} + +C15H15-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {12,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {13,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {25,S} +8 C u0 p0 c0 {6,B} {10,B} {27,S} +9 C u0 p0 c0 {10,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {26,S} +11 C u0 p0 c0 {7,B} {9,B} {28,S} +12 C u0 p0 c0 {1,S} {14,T} +13 C u0 p0 c0 {2,S} {15,T} +14 C u0 p0 c0 {12,T} {29,S} +15 C u0 p0 c0 {13,T} {30,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} + +C16H17-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {27,S} +9 C u0 p0 c0 {7,B} {11,B} {28,S} +10 C u0 p0 c0 {8,B} {12,B} {29,S} +11 C u0 p0 c0 {9,B} {12,B} {30,S} +12 C u0 p0 c0 {10,B} {11,B} {31,S} +13 C u0 p0 c0 {1,S} {16,T} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 C u0 p0 c0 {13,T} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} + +C13H13-17 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {5,S} {12,S} {14,S} +2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,B} {7,B} +5 *3 C u0 p0 c0 {1,S} {11,D} {18,S} +6 C u0 p0 c0 {4,B} {8,B} {19,S} +7 C u0 p0 c0 {4,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {5,D} {24,S} {25,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C14H15-29 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {13,S} {15,S} +2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {6,S} +5 *3 C u0 p0 c0 {1,S} {3,S} {12,D} +6 C u0 p0 c0 {4,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {5,D} {27,S} {28,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C17H15-6 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {16,S} {18,S} +2 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +5 C u0 p0 c0 {3,S} {8,B} {9,B} +6 C u0 p0 c0 {4,B} {15,B} {30,S} +7 C u0 p0 c0 {4,B} {14,B} {31,S} +8 C u0 p0 c0 {5,B} {10,B} {22,S} +9 C u0 p0 c0 {5,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 C u0 p0 c0 {14,B} {15,B} {27,S} +14 C u0 p0 c0 {7,B} {13,B} {28,S} +15 C u0 p0 c0 {6,B} {13,B} {29,S} +16 C u0 p0 c0 {1,S} {17,T} +17 C u0 p0 c0 {16,T} {32,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {17,S} + +C6H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {9,S} +6 C u0 p0 c0 {4,T} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +C7H7-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {4,T} {13,S} +7 C u0 p0 c0 {5,T} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C8H9-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {15,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {16,S} +8 C u0 p0 c0 {6,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C9H11-41 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {2,S} {7,S} {18,S} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {19,S} +9 C u0 p0 c0 {7,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C10H13-51 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {21,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {23,S} +10 C u0 p0 c0 {8,T} {22,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {9,S} + +C9H9-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,D} {13,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {14,S} +5 C u0 p0 c0 {3,D} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {4,S} {9,T} +8 C u0 p0 c0 {6,T} {18,S} +9 C u0 p0 c0 {7,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +C10H11-38 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {6,D} {16,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {17,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-38 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {7,D} {19,S} +6 *2 C u1 p0 c0 {2,S} {9,S} {20,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {6,S} {11,T} +10 C u0 p0 c0 {8,T} {24,S} +11 C u0 p0 c0 {9,T} {23,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} + +C11H11-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 *2 C u1 p0 c0 {2,S} {9,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {3,D} {19,S} {20,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {5,S} {11,T} +10 C u0 p0 c0 {8,T} {22,S} +11 C u0 p0 c0 {9,T} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {10,S} + +C12H13-33 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {8,D} {17,S} +5 C u0 p0 c0 {1,S} {7,D} {18,S} +6 *2 C u1 p0 c0 {2,S} {10,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {4,D} {22,S} {23,S} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {6,S} {12,T} +11 C u0 p0 c0 {9,T} {25,S} +12 C u0 p0 c0 {10,T} {24,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {11,S} + +C13H11-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {10,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {19,S} +5 C u0 p0 c0 {3,B} {8,B} {20,S} +6 *2 C u1 p0 c0 {1,S} {11,S} {17,S} +7 C u0 p0 c0 {4,B} {9,B} {18,S} +8 C u0 p0 c0 {5,B} {9,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {22,S} +10 C u0 p0 c0 {1,S} {12,T} +11 C u0 p0 c0 {6,S} {13,T} +12 C u0 p0 c0 {10,T} {24,S} +13 C u0 p0 c0 {11,T} {23,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {12,S} + +C14H13-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {11,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {8,B} {21,S} +6 C u0 p0 c0 {4,B} {10,B} {24,S} +7 *2 C u1 p0 c0 {2,S} {12,S} {20,S} +8 C u0 p0 c0 {5,B} {9,B} {22,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {6,B} {9,B} {25,S} +11 C u0 p0 c0 {2,S} {13,T} +12 C u0 p0 c0 {7,S} {14,T} +13 C u0 p0 c0 {11,T} {26,S} +14 C u0 p0 c0 {12,T} {27,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {14,S} + +C15H15-21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {12,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {11,B} {25,S} +7 C u0 p0 c0 {5,B} {9,B} {26,S} +8 *2 C u1 p0 c0 {2,S} {13,S} {23,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {27,S} +11 C u0 p0 c0 {6,B} {10,B} {28,S} +12 C u0 p0 c0 {2,S} {14,T} +13 C u0 p0 c0 {8,S} {15,T} +14 C u0 p0 c0 {12,T} {29,S} +15 C u0 p0 c0 {13,T} {30,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} + +C9H7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +4 C u0 p0 c0 {1,S} {7,T} +5 C u0 p0 c0 {2,S} {8,T} +6 C u0 p0 c0 {3,S} {9,T} +7 C u0 p0 c0 {4,T} {15,S} +8 C u0 p0 c0 {5,T} {16,S} +9 C u0 p0 c0 {6,T} {14,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} + +C10H9-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {2,S} {7,S} {16,S} +5 C u0 p0 c0 {1,S} {9,T} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {4,S} {10,T} +8 C u0 p0 c0 {6,T} {18,S} +9 C u0 p0 c0 {5,T} {19,S} +10 C u0 p0 c0 {7,T} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C11H11-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {19,S} +6 C u0 p0 c0 {1,S} {10,T} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {5,S} {11,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {6,T} {22,S} +11 C u0 p0 c0 {8,T} {21,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {10,S} + +C8H7-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,D} {10,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {11,S} +4 C u0 p0 c0 {2,D} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {3,S} {8,T} +7 C u0 p0 c0 {5,T} {14,S} +8 C u0 p0 c0 {6,T} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C9H9-24 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u1 p0 c0 {1,S} {7,S} {14,S} +5 C u0 p0 c0 {3,D} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {4,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C12H9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {9,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {7,B} {18,S} +4 C u0 p0 c0 {2,B} {8,B} {19,S} +5 *2 C u1 p0 c0 {1,S} {10,S} {14,S} +6 C u0 p0 c0 {7,B} {8,B} {16,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 C u0 p0 c0 {4,B} {6,B} {17,S} +9 C u0 p0 c0 {1,S} {11,T} +10 C u0 p0 c0 {5,S} {12,T} +11 C u0 p0 c0 {9,T} {21,S} +12 C u0 p0 c0 {10,T} {20,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {11,S} + +C7H6-4 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {5,S} {11,S} +4 C u0 p0 c0 {2,S} {7,T} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 C u0 p0 c0 {4,T} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +C8H9-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {16,S} +8 C u0 p0 c0 {6,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C9H11-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {19,S} +9 C u0 p0 c0 {7,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C10H13-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {23,S} +10 C u0 p0 c0 {8,T} {22,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {9,S} + +C11H15-63 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {9,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {26,S} +11 C u0 p0 c0 {9,T} {25,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {10,S} + +C10H11-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {2,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {4,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-39 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {5,S} {11,T} +10 C u0 p0 c0 {8,T} {24,S} +11 C u0 p0 c0 {9,T} {23,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} + +C12H15-56 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {10,S} +7 C u0 p0 c0 {1,S} {8,D} {23,S} +8 C u0 p0 c0 {7,D} {24,S} {25,S} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {6,S} {12,T} +11 C u0 p0 c0 {9,T} {27,S} +12 C u0 p0 c0 {10,T} {26,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {11,S} + +C12H13-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {10,S} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {5,D} {22,S} {23,S} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {4,S} {12,T} +11 C u0 p0 c0 {9,T} {24,S} +12 C u0 p0 c0 {10,T} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C13H15-56 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {11,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {1,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {6,D} {25,S} {26,S} +10 C u0 p0 c0 {2,S} {12,T} +11 C u0 p0 c0 {5,S} {13,T} +12 C u0 p0 c0 {10,T} {27,S} +13 C u0 p0 c0 {11,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} + +C14H13-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +6 C u0 p0 c0 {4,B} {9,B} {21,S} +7 C u0 p0 c0 {4,B} {10,B} {25,S} +8 C u0 p0 c0 {9,B} {10,B} {22,S} +9 C u0 p0 c0 {6,B} {8,B} {23,S} +10 C u0 p0 c0 {7,B} {8,B} {24,S} +11 C u0 p0 c0 {1,S} {13,T} +12 C u0 p0 c0 {5,S} {14,T} +13 C u0 p0 c0 {11,T} {27,S} +14 C u0 p0 c0 {12,T} {26,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {13,S} + +C15H15-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {2,S} {4,S} {13,S} +7 C u0 p0 c0 {5,B} {9,B} {25,S} +8 C u0 p0 c0 {5,B} {11,B} {27,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {26,S} +11 C u0 p0 c0 {8,B} {10,B} {28,S} +12 C u0 p0 c0 {2,S} {14,T} +13 C u0 p0 c0 {6,S} {15,T} +14 C u0 p0 c0 {12,T} {30,S} +15 C u0 p0 c0 {13,T} {29,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {14,S} + +C16H17-31 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {5,S} {14,S} +8 C u0 p0 c0 {6,B} {12,B} {29,S} +9 C u0 p0 c0 {6,B} {11,B} {30,S} +10 C u0 p0 c0 {11,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {8,B} {10,B} {31,S} +13 C u0 p0 c0 {2,S} {15,T} +14 C u0 p0 c0 {7,S} {16,T} +15 C u0 p0 c0 {13,T} {33,S} +16 C u0 p0 c0 {14,T} {32,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {15,S} + +C10H9-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 C u0 p0 c0 {1,S} {8,T} +6 C u0 p0 c0 {2,S} {9,T} +7 C u0 p0 c0 {4,S} {10,T} +8 C u0 p0 c0 {5,T} {18,S} +9 C u0 p0 c0 {6,T} {19,S} +10 C u0 p0 c0 {7,T} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C11H11-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {9,T} +7 C u0 p0 c0 {2,S} {10,T} +8 C u0 p0 c0 {5,S} {11,T} +9 C u0 p0 c0 {6,T} {20,S} +10 C u0 p0 c0 {7,T} {22,S} +11 C u0 p0 c0 {8,T} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {10,S} + +C12H13-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +7 C u0 p0 c0 {1,S} {10,T} +8 C u0 p0 c0 {2,S} {11,T} +9 C u0 p0 c0 {6,S} {12,T} +10 C u0 p0 c0 {7,T} {23,S} +11 C u0 p0 c0 {8,T} {25,S} +12 C u0 p0 c0 {9,T} {24,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {11,S} + +C9H9-25 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {3,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H11-40 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {11,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C13H11-4 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {10,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {11,S} +5 C u0 p0 c0 {3,B} {9,B} {21,S} +6 C u0 p0 c0 {3,B} {8,B} {22,S} +7 C u0 p0 c0 {8,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 C u0 p0 c0 {5,B} {7,B} {20,S} +10 C u0 p0 c0 {1,S} {12,T} +11 C u0 p0 c0 {4,S} {13,T} +12 C u0 p0 c0 {10,T} {23,S} +13 C u0 p0 c0 {11,T} {24,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} + +C5H4 +1 *1 C u0 p0 c0 {3,D} {4,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 C u0 p0 c0 {1,S} {5,T} +5 C u0 p0 c0 {4,T} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} + +C6H7-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,D} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} + +C7H9-44 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,D} {14,S} {15,S} +5 *2 C u1 p0 c0 {2,S} {4,D} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} + +C8H11-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,D} {17,S} {18,S} +6 *2 C u1 p0 c0 {2,S} {5,D} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C9H13-51 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,D} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {6,D} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C8H9-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-43 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {5,D} {15,S} +5 C u0 p0 c0 {4,D} {16,S} {17,S} +6 C u0 p0 c0 {7,D} {18,S} {19,S} +7 *2 C u1 p0 c0 {2,S} {6,D} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-53 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {6,D} {18,S} +6 C u0 p0 c0 {5,D} {19,S} {20,S} +7 C u0 p0 c0 {8,D} {21,S} {22,S} +8 *2 C u1 p0 c0 {2,S} {7,D} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C10H11-41 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {3,D} {17,S} {18,S} +7 C u0 p0 c0 {8,D} {19,S} {20,S} +8 *2 C u1 p0 c0 {2,S} {7,D} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} + +C11H13-40 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,D} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {4,D} {20,S} {21,S} +8 C u0 p0 c0 {9,D} {22,S} {23,S} +9 *2 C u1 p0 c0 {2,S} {8,D} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} + +C12H11-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {8,B} {17,S} +5 C u0 p0 c0 {3,B} {7,B} {19,S} +6 C u0 p0 c0 {7,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {6,B} {18,S} +8 C u0 p0 c0 {4,B} {6,B} {20,S} +9 C u0 p0 c0 {10,D} {21,S} {22,S} +10 *2 C u1 p0 c0 {2,S} {9,D} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {23,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {12,S} + +C13H13-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {19,S} +6 C u0 p0 c0 {4,B} {8,B} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {9,B} {22,S} +9 C u0 p0 c0 {7,B} {8,B} {23,S} +10 C u0 p0 c0 {11,D} {24,S} {25,S} +11 *2 C u1 p0 c0 {2,S} {10,D} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {13,S} + +C14H15-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {12,S} {13,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {10,B} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {24,S} +8 C u0 p0 c0 {9,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {8,B} {25,S} +10 C u0 p0 c0 {6,B} {8,B} {26,S} +11 C u0 p0 c0 {12,D} {27,S} {28,S} +12 *2 C u1 p0 c0 {2,S} {11,D} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {14,S} + +C8H7-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {4,D} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,T} {14,S} +8 C u0 p0 c0 {6,T} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C9H9-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,D} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {4,D} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H11-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,D} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {5,D} +7 C u0 p0 c0 {1,S} {10,T} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 C u0 p0 c0 {7,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C7H7-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {10,S} {11,S} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 *2 C u1 p0 c0 {1,S} {4,D} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} + +C8H9-14 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C11H9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {7,B} {16,S} +4 C u0 p0 c0 {2,B} {6,B} {17,S} +5 C u0 p0 c0 {6,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 C u0 p0 c0 {3,B} {5,B} {15,S} +8 C u0 p0 c0 {9,D} {18,S} {19,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {20,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {11,S} + +C5H6-7 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u0 p0 c0 {2,D} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +C6H9-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C7H11-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C8H13-47 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C9H15-49 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +7 *2 C u1 p0 c0 {2,S} {22,S} {23,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} + +C8H11-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-52 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {7,D} {17,S} +6 *2 C u1 p0 c0 {1,S} {18,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-55 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 *2 C u1 p0 c0 {2,S} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C10H13-54 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 *2 C u1 p0 c0 {1,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {4,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-64 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 C u0 p0 c0 {1,S} {9,D} {19,S} +7 *2 C u1 p0 c0 {2,S} {20,S} {21,S} +8 C u0 p0 c0 {5,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H13-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {20,S} +7 C u0 p0 c0 {6,B} {9,B} {19,S} +8 C u0 p0 c0 {5,B} {9,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {22,S} +10 *2 C u1 p0 c0 {1,S} {23,S} {24,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-57 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {10,B} {23,S} +7 C u0 p0 c0 {5,B} {9,B} {25,S} +8 C u0 p0 c0 {9,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {22,S} +10 C u0 p0 c0 {6,B} {8,B} {24,S} +11 *2 C u1 p0 c0 {1,S} {26,S} {27,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-65 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {25,S} +8 C u0 p0 c0 {6,B} {9,B} {27,S} +9 C u0 p0 c0 {8,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {26,S} +11 C u0 p0 c0 {7,B} {10,B} {28,S} +12 *2 C u1 p0 c0 {2,S} {29,S} {30,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C8H9-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,T} {16,S} +8 C u0 p0 c0 {6,T} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C9H11-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {1,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {9,T} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 C u0 p0 c0 {6,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C10H13-55 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {2,S} {20,S} {21,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,T} {22,S} +10 C u0 p0 c0 {8,T} {23,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} + +C7H9-45 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *2 C u1 p0 c0 {1,S} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C11H11-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {18,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {7,B} {8,B} {17,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {5,B} {6,B} {16,S} +9 *2 C u1 p0 c0 {1,S} {20,S} {21,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} + +C6H8-13 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *2 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C7H11-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {17,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C8H13-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {20,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} + +C9H15-50 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {23,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} + +C10H17-37 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {26,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {27,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} + +C9H13-53 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +6 C u0 p0 c0 {2,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-56 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +7 C u0 p0 c0 {2,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-43 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {24,S} +8 C u0 p0 c0 {1,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C11H15-65 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +6 C u0 p0 c0 {2,S} {9,D} {20,S} +7 C u0 p0 c0 {2,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {24,S} {25,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-56 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {22,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {1,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 C u0 p0 c0 {7,D} {27,S} {28,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H15-58 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {4,S} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {27,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} + +C14H17-66 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {5,S} {25,S} +8 C u0 p0 c0 {6,B} {10,B} {27,S} +9 C u0 p0 c0 {6,B} {11,B} {29,S} +10 C u0 p0 c0 {8,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {14,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {6,S} {28,S} +9 C u0 p0 c0 {7,B} {13,B} {29,S} +10 C u0 p0 c0 {7,B} {12,B} {33,S} +11 C u0 p0 c0 {12,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {11,B} {31,S} +13 C u0 p0 c0 {9,B} {11,B} {32,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {10,S} +34 H u0 p0 c0 {15,S} + +C9H11-45 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +6 C u0 p0 c0 {1,S} {9,T} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 C u0 p0 c0 {6,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C10H13-56 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +7 C u0 p0 c0 {1,S} {10,T} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 C u0 p0 c0 {7,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} + +C11H15-66 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {24,S} +8 C u0 p0 c0 {1,S} {11,T} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 C u0 p0 c0 {8,T} {26,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C8H11-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 *3 C u0 p0 c0 {1,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-54 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 *3 C u0 p0 c0 {1,S} {3,S} {7,D} +6 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C12H13-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {19,S} +6 C u0 p0 c0 {4,B} {9,B} {23,S} +7 C u0 p0 c0 {4,B} {10,B} {24,S} +8 C u0 p0 c0 {9,B} {10,B} {21,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 C u0 p0 c0 {7,B} {8,B} {22,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} + +C7H10-8 +1 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *1 C u0 p0 c0 {3,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} + +C8H13-49 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} + +C9H15-51 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} + +C10H17-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} +8 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} + +C11H19-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +8 C u0 p0 c0 {9,S} {27,S} {28,S} {29,S} +9 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {30,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {11,S} + +C10H15-57 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {2,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C12H19-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {10,D} {28,S} +10 C u0 p0 c0 {9,D} {29,S} {30,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {31,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} + +C12H17-57 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {2,S} {10,D} {23,S} +8 C u0 p0 c0 {2,S} {9,D} {24,S} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 C u0 p0 c0 {7,D} {27,S} {28,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H19-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {11,D} {26,S} +9 C u0 p0 c0 {1,S} {10,D} {27,S} +10 C u0 p0 c0 {9,D} {28,S} {29,S} +11 C u0 p0 c0 {8,D} {30,S} {31,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C14H17-67 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {29,S} +9 C u0 p0 c0 {7,B} {10,B} {30,S} +10 C u0 p0 c0 {9,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {8,B} {11,B} {28,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {14,S} + +C15H19-53 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {2,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {12,B} {30,S} +10 C u0 p0 c0 {8,B} {11,B} {31,S} +11 C u0 p0 c0 {10,B} {13,B} {29,S} +12 C u0 p0 c0 {9,B} {13,B} {32,S} +13 C u0 p0 c0 {11,B} {12,B} {33,S} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C16H21-29 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {15,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {8,S} {26,S} {27,S} {28,S} +7 C u0 p0 c0 {8,S} {29,S} {30,S} {31,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {13,B} {34,S} +11 C u0 p0 c0 {9,B} {14,B} {36,S} +12 C u0 p0 c0 {13,B} {14,B} {32,S} +13 C u0 p0 c0 {10,B} {12,B} {33,S} +14 C u0 p0 c0 {11,B} {12,B} {35,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {37,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {11,S} +37 H u0 p0 c0 {16,S} + +C10H13-57 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,T} {22,S} +10 C u0 p0 c0 {8,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} + +C11H15-67 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +8 C u0 p0 c0 {1,S} {11,T} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 C u0 p0 c0 {8,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C12H17-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +8 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +9 C u0 p0 c0 {1,S} {12,T} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 C u0 p0 c0 {9,T} {29,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} + +C9H13-55 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *3 C u0 p0 c0 {1,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-58 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +7 *3 C u0 p0 c0 {1,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C13H15-59 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {26,S} +8 C u0 p0 c0 {6,B} {10,B} {27,S} +9 C u0 p0 c0 {10,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {7,B} {9,B} {24,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} + +C7H8-20 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {6,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +C8H11-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {15,S} +5 C u0 p0 c0 {4,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-56 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {6,S} {18,S} +6 C u0 p0 c0 {5,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-59 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {7,S} {21,S} +7 C u0 p0 c0 {6,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-45 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 *2 C u1 p0 c0 {2,S} {8,S} {24,S} +8 C u0 p0 c0 {7,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C10H13-58 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {16,S} +5 C u0 p0 c0 {2,S} {7,D} {17,S} +6 C u0 p0 c0 {4,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-68 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {19,S} +6 C u0 p0 c0 {2,S} {8,D} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {24,S} {25,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C12H17-59 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {22,S} +7 C u0 p0 c0 {1,S} {9,D} {23,S} +8 C u0 p0 c0 {6,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {27,S} {28,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} + +C12H15-57 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {17,S} +5 C u0 p0 c0 {2,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {8,D} {19,S} +7 C u0 p0 c0 {4,S} {10,D} {20,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {5,D} {25,S} {26,S} +10 C u0 p0 c0 {7,D} {21,S} {22,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} + +C13H17-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {20,S} +6 C u0 p0 c0 {1,S} {9,D} {21,S} +7 C u0 p0 c0 {1,S} {10,D} {22,S} +8 C u0 p0 c0 {5,S} {11,D} {23,S} +9 C u0 p0 c0 {6,D} {26,S} {27,S} +10 C u0 p0 c0 {7,D} {28,S} {29,S} +11 C u0 p0 c0 {8,D} {24,S} {25,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {13,S} + +C14H15-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {11,S} {20,S} +6 C u0 p0 c0 {4,B} {10,B} {22,S} +7 C u0 p0 c0 {4,B} {9,B} {23,S} +8 C u0 p0 c0 {9,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {8,B} {25,S} +10 C u0 p0 c0 {6,B} {8,B} {26,S} +11 C u0 p0 c0 {5,S} {12,D} {21,S} +12 C u0 p0 c0 {11,D} {27,S} {28,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {12,S} {23,S} +7 C u0 p0 c0 {5,B} {11,B} {26,S} +8 C u0 p0 c0 {5,B} {9,B} {28,S} +9 C u0 p0 c0 {8,B} {10,B} {25,S} +10 C u0 p0 c0 {9,B} {11,B} {27,S} +11 C u0 p0 c0 {7,B} {10,B} {29,S} +12 C u0 p0 c0 {6,S} {13,D} {24,S} +13 C u0 p0 c0 {12,D} {30,S} {31,S} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-33 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {13,S} {26,S} +8 C u0 p0 c0 {6,B} {11,B} {30,S} +9 C u0 p0 c0 {6,B} {12,B} {31,S} +10 C u0 p0 c0 {11,B} {12,B} {28,S} +11 C u0 p0 c0 {8,B} {10,B} {29,S} +12 C u0 p0 c0 {9,B} {10,B} {32,S} +13 C u0 p0 c0 {7,S} {14,D} {27,S} +14 C u0 p0 c0 {13,D} {33,S} {34,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C10H11-43 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {16,S} +5 C u0 p0 c0 {4,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-41 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {6,S} {19,S} +6 C u0 p0 c0 {5,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C12H15-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {22,S} +7 C u0 p0 c0 {6,S} {8,D} {23,S} +8 C u0 p0 c0 {7,D} {24,S} {25,S} +9 C u0 p0 c0 {1,S} {12,T} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 C u0 p0 c0 {9,T} {27,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C9H11-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-59 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {7,D} +5 *2 C u1 p0 c0 {1,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {8,D} {18,S} +7 C u0 p0 c0 {4,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C13H13-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {10,S} {17,S} +5 C u0 p0 c0 {3,B} {8,B} {22,S} +6 C u0 p0 c0 {3,B} {9,B} {23,S} +7 C u0 p0 c0 {8,B} {9,B} {20,S} +8 C u0 p0 c0 {5,B} {7,B} {19,S} +9 C u0 p0 c0 {6,B} {7,B} {21,S} +10 C u0 p0 c0 {4,S} {11,D} {18,S} +11 C u0 p0 c0 {10,D} {24,S} {25,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C8H10-4 +1 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {3,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} + +C9H13-57 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-60 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C11H17-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {25,S} +9 C u0 p0 c0 {8,D} {26,S} {27,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} + +C12H19-23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {28,S} +10 C u0 p0 c0 {9,D} {29,S} {30,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {31,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {12,S} + +C11H15-69 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {2,S} {8,D} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {24,S} {25,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C12H17-60 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,D} {23,S} +8 C u0 p0 c0 {6,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {27,S} {28,S} +10 C u0 p0 c0 {8,D} {25,S} {26,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} + +C13H19-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {9,S} +8 C u0 p0 c0 {1,S} {10,D} {26,S} +9 C u0 p0 c0 {7,S} {11,D} {27,S} +10 C u0 p0 c0 {8,D} {30,S} {31,S} +11 C u0 p0 c0 {9,D} {28,S} {29,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {13,S} + +C13H17-59 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +6 C u0 p0 c0 {2,S} {9,D} {21,S} +7 C u0 p0 c0 {2,S} {10,D} {22,S} +8 C u0 p0 c0 {5,S} {11,D} {23,S} +9 C u0 p0 c0 {6,D} {26,S} {27,S} +10 C u0 p0 c0 {7,D} {28,S} {29,S} +11 C u0 p0 c0 {8,D} {24,S} {25,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {13,S} + +C14H19-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {9,S} +7 C u0 p0 c0 {1,S} {11,D} {24,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {6,S} {12,D} {26,S} +10 C u0 p0 c0 {8,D} {29,S} {30,S} +11 C u0 p0 c0 {7,D} {31,S} {32,S} +12 C u0 p0 c0 {9,D} {27,S} {28,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {33,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {14,S} + +C15H17-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {26,S} +8 C u0 p0 c0 {6,B} {12,B} {29,S} +9 C u0 p0 c0 {5,S} {13,D} {24,S} +10 C u0 p0 c0 {11,B} {12,B} {25,S} +11 C u0 p0 c0 {7,B} {10,B} {27,S} +12 C u0 p0 c0 {8,B} {10,B} {28,S} +13 C u0 p0 c0 {9,D} {30,S} {31,S} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {8,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +7 C u0 p0 c0 {2,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {28,S} +9 C u0 p0 c0 {7,B} {11,B} {29,S} +10 C u0 p0 c0 {6,S} {14,D} {27,S} +11 C u0 p0 c0 {9,B} {13,B} {30,S} +12 C u0 p0 c0 {8,B} {13,B} {31,S} +13 C u0 p0 c0 {11,B} {12,B} {32,S} +14 C u0 p0 c0 {10,D} {33,S} {34,S} +15 C u0 p0 c0 {1,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C17H21-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {11,S} +8 C u0 p0 c0 {1,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {14,B} {31,S} +10 C u0 p0 c0 {8,B} {12,B} {32,S} +11 C u0 p0 c0 {7,S} {15,D} {30,S} +12 C u0 p0 c0 {10,B} {13,B} {33,S} +13 C u0 p0 c0 {12,B} {14,B} {34,S} +14 C u0 p0 c0 {9,B} {13,B} {35,S} +15 C u0 p0 c0 {11,D} {36,S} {37,S} +16 C u0 p0 c0 {2,S} {17,T} +17 C u0 p0 c0 {16,T} {38,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {17,S} + +C11H13-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C12H15-59 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {23,S} +8 C u0 p0 c0 {7,D} {24,S} {25,S} +9 C u0 p0 c0 {1,S} {11,T} +10 C u0 p0 c0 {2,S} {12,T} +11 C u0 p0 c0 {9,T} {26,S} +12 C u0 p0 c0 {10,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C13H17-60 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {26,S} +9 C u0 p0 c0 {8,D} {27,S} {28,S} +10 C u0 p0 c0 {1,S} {13,T} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 C u0 p0 c0 {10,T} {30,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} + +C10H13-60 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *3 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {4,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-70 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +6 *3 C u0 p0 c0 {1,S} {4,S} {8,D} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {24,S} {25,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C14H15-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {11,B} {25,S} +7 C u0 p0 c0 {5,B} {10,B} {26,S} +8 C u0 p0 c0 {4,S} {12,D} {21,S} +9 C u0 p0 c0 {10,B} {11,B} {24,S} +10 C u0 p0 c0 {7,B} {9,B} {22,S} +11 C u0 p0 c0 {6,B} {9,B} {23,S} +12 C u0 p0 c0 {8,D} {27,S} {28,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C9H10-12 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} + +C10H13-61 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,D} {17,S} +6 C u0 p0 c0 {4,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H15-71 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,D} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} + +C12H17-61 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {9,D} {23,S} +8 C u0 p0 c0 {6,S} {10,D} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {8,D} {27,S} {28,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {12,S} + +C13H19-37 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +7 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {10,D} {26,S} +9 C u0 p0 c0 {7,S} {11,D} {27,S} +10 C u0 p0 c0 {8,D} {28,S} {29,S} +11 C u0 p0 c0 {9,D} {30,S} {31,S} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {32,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {13,S} + +C12H15-60 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +5 C u0 p0 c0 {2,S} {8,D} {18,S} +6 C u0 p0 c0 {4,S} {9,D} {19,S} +7 C u0 p0 c0 {4,S} {10,D} {20,S} +8 C u0 p0 c0 {5,D} {25,S} {26,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} + +C13H17-61 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +6 C u0 p0 c0 {2,S} {9,D} {21,S} +7 C u0 p0 c0 {5,S} {10,D} {22,S} +8 C u0 p0 c0 {5,S} {11,D} {23,S} +9 C u0 p0 c0 {6,D} {28,S} {29,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 C u0 p0 c0 {8,D} {26,S} {27,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {13,S} + +C14H19-43 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {13,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +7 C u0 p0 c0 {1,S} {10,D} {24,S} +8 C u0 p0 c0 {6,S} {11,D} {25,S} +9 C u0 p0 c0 {6,S} {12,D} {26,S} +10 C u0 p0 c0 {7,D} {31,S} {32,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 C u0 p0 c0 {9,D} {29,S} {30,S} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {33,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {14,S} + +C14H17-68 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,D} {19,S} +6 C u0 p0 c0 {2,S} {10,D} {20,S} +7 C u0 p0 c0 {4,S} {11,D} {21,S} +8 C u0 p0 c0 {4,S} {12,D} {22,S} +9 C u0 p0 c0 {5,D} {27,S} {28,S} +10 C u0 p0 c0 {6,D} {29,S} {30,S} +11 C u0 p0 c0 {7,D} {23,S} {24,S} +12 C u0 p0 c0 {8,D} {25,S} {26,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {14,S} + +C15H19-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {14,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {11,D} {22,S} +7 C u0 p0 c0 {1,S} {10,D} {23,S} +8 C u0 p0 c0 {5,S} {12,D} {24,S} +9 C u0 p0 c0 {5,S} {13,D} {25,S} +10 C u0 p0 c0 {7,D} {30,S} {31,S} +11 C u0 p0 c0 {6,D} {32,S} {33,S} +12 C u0 p0 c0 {8,D} {26,S} {27,S} +13 C u0 p0 c0 {9,D} {28,S} {29,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {15,S} + +C16H17-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {11,B} {25,S} +7 C u0 p0 c0 {5,B} {10,B} {28,S} +8 C u0 p0 c0 {4,S} {13,D} {22,S} +9 C u0 p0 c0 {4,S} {14,D} {23,S} +10 C u0 p0 c0 {7,B} {12,B} {24,S} +11 C u0 p0 c0 {6,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 C u0 p0 c0 {8,D} {29,S} {30,S} +14 C u0 p0 c0 {9,D} {31,S} {32,S} +15 C u0 p0 c0 {1,S} {16,T} +16 C u0 p0 c0 {15,T} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {7,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} + +C17H19-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {29,S} +8 C u0 p0 c0 {6,B} {13,B} {30,S} +9 C u0 p0 c0 {5,S} {14,D} {25,S} +10 C u0 p0 c0 {5,S} {15,D} {26,S} +11 C u0 p0 c0 {7,B} {12,B} {27,S} +12 C u0 p0 c0 {11,B} {13,B} {28,S} +13 C u0 p0 c0 {8,B} {12,B} {31,S} +14 C u0 p0 c0 {9,D} {32,S} {33,S} +15 C u0 p0 c0 {10,D} {34,S} {35,S} +16 C u0 p0 c0 {1,S} {17,T} +17 C u0 p0 c0 {16,T} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} + +C18H21-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {10,S} {11,S} +8 C u0 p0 c0 {6,B} {13,B} {30,S} +9 C u0 p0 c0 {6,B} {14,B} {32,S} +10 C u0 p0 c0 {7,S} {15,D} {28,S} +11 C u0 p0 c0 {7,S} {16,D} {29,S} +12 C u0 p0 c0 {13,B} {14,B} {31,S} +13 C u0 p0 c0 {8,B} {12,B} {33,S} +14 C u0 p0 c0 {9,B} {12,B} {34,S} +15 C u0 p0 c0 {10,D} {35,S} {36,S} +16 C u0 p0 c0 {11,D} {37,S} {38,S} +17 C u0 p0 c0 {2,S} {18,T} +18 C u0 p0 c0 {17,T} {39,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {18,S} + +C12H13-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,D} {18,S} +6 C u0 p0 c0 {4,S} {8,D} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {1,S} {11,T} +10 C u0 p0 c0 {2,S} {12,T} +11 C u0 p0 c0 {9,T} {24,S} +12 C u0 p0 c0 {10,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C13H15-60 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {11,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {8,D} {21,S} +7 C u0 p0 c0 {5,S} {9,D} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {1,S} {12,T} +11 C u0 p0 c0 {2,S} {13,T} +12 C u0 p0 c0 {10,T} {27,S} +13 C u0 p0 c0 {11,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} + +C14H17-69 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {2,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {9,D} {24,S} +8 C u0 p0 c0 {6,S} {10,D} {25,S} +9 C u0 p0 c0 {7,D} {26,S} {27,S} +10 C u0 p0 c0 {8,D} {28,S} {29,S} +11 C u0 p0 c0 {1,S} {14,T} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {30,S} +14 C u0 p0 c0 {11,T} {31,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} + +C11H13-43 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +4 *3 C u0 p0 c0 {1,S} {7,D} {15,S} +5 C u0 p0 c0 {3,S} {8,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {4,D} {22,S} {23,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 C u0 p0 c0 {6,D} {20,S} {21,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} + +C12H15-61 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {9,D} {19,S} +7 C u0 p0 c0 {5,S} {10,D} {20,S} +8 C u0 p0 c0 {4,D} {25,S} {26,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} + +C15H15-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +4 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {11,B} {24,S} +6 C u0 p0 c0 {4,B} {10,B} {25,S} +7 C u0 p0 c0 {3,S} {12,D} {19,S} +8 C u0 p0 c0 {3,S} {13,D} {20,S} +9 C u0 p0 c0 {10,B} {11,B} {23,S} +10 C u0 p0 c0 {6,B} {9,B} {21,S} +11 C u0 p0 c0 {5,B} {9,B} {22,S} +12 C u0 p0 c0 {7,D} {26,S} {27,S} +13 C u0 p0 c0 {8,D} {28,S} {29,S} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {30,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {15,S} + +C11H10-4 +1 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {5,B} {6,B} +3 *1 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *2 C u0 p0 c0 {2,S} {3,D} {15,S} +5 C u0 p0 c0 {2,B} {7,B} {16,S} +6 C u0 p0 c0 {2,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {19,S} +9 C u0 p0 c0 {7,B} {8,B} {20,S} +10 C u0 p0 c0 {3,S} {11,T} +11 C u0 p0 c0 {10,T} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {11,S} + +C12H13-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 *3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {19,S} +6 C u0 p0 c0 {4,B} {8,B} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C13H15-61 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {23,S} +8 C u0 p0 c0 {5,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-70 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {25,S} +8 C u0 p0 c0 {6,B} {10,B} {26,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-55 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {14,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +6 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {7,S} {28,S} +9 C u0 p0 c0 {7,B} {11,B} {29,S} +10 C u0 p0 c0 {7,B} {12,B} {30,S} +11 C u0 p0 c0 {9,B} {13,B} {31,S} +12 C u0 p0 c0 {10,B} {13,B} {32,S} +13 C u0 p0 c0 {11,B} {12,B} {33,S} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C14H15-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {7,B} {8,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {20,S} +6 C u0 p0 c0 {2,S} {12,D} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {8,B} {9,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {23,S} +7 C u0 p0 c0 {2,S} {13,D} {24,S} +8 C u0 p0 c0 {5,B} {10,B} {25,S} +9 C u0 p0 c0 {5,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {7,D} {30,S} {31,S} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {9,B} {10,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {26,S} +8 C u0 p0 c0 {1,S} {14,D} {27,S} +9 C u0 p0 c0 {6,B} {11,B} {28,S} +10 C u0 p0 c0 {6,B} {12,B} {29,S} +11 C u0 p0 c0 {9,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {13,B} {31,S} +13 C u0 p0 c0 {11,B} {12,B} {32,S} +14 C u0 p0 c0 {8,D} {33,S} {34,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C16H17-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +6 C u0 p0 c0 {2,S} {13,D} {22,S} +7 C u0 p0 c0 {2,S} {14,D} {23,S} +8 C u0 p0 c0 {4,B} {10,B} {24,S} +9 C u0 p0 c0 {4,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {27,S} +12 C u0 p0 c0 {10,B} {11,B} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 C u0 p0 c0 {7,D} {31,S} {32,S} +15 C u0 p0 c0 {1,S} {16,T} +16 C u0 p0 c0 {15,T} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {16,S} + +C17H19-33 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {16,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {2,S} {5,S} {24,S} +7 C u0 p0 c0 {1,S} {15,D} {25,S} +8 C u0 p0 c0 {1,S} {14,D} {26,S} +9 C u0 p0 c0 {5,B} {11,B} {27,S} +10 C u0 p0 c0 {5,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 C u0 p0 c0 {7,D} {34,S} {35,S} +16 C u0 p0 c0 {2,S} {17,T} +17 C u0 p0 c0 {16,T} {36,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} + +C18H17-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {17,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {7,B} {8,B} +5 C u0 p0 c0 {6,S} {9,B} {10,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {24,S} +7 C u0 p0 c0 {4,B} {15,B} {31,S} +8 C u0 p0 c0 {4,B} {14,B} {34,S} +9 C u0 p0 c0 {5,B} {11,B} {25,S} +10 C u0 p0 c0 {5,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {8,B} {16,B} {30,S} +15 C u0 p0 c0 {7,B} {16,B} {32,S} +16 C u0 p0 c0 {14,B} {15,B} {33,S} +17 C u0 p0 c0 {1,S} {18,T} +18 C u0 p0 c0 {17,T} {35,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} +34 H u0 p0 c0 {8,S} +35 H u0 p0 c0 {18,S} + +C19H19-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {20,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {8,B} {9,B} +6 C u0 p0 c0 {7,S} {10,B} {11,B} +7 *2 C u1 p0 c0 {1,S} {6,S} {27,S} +8 C u0 p0 c0 {5,B} {17,B} {35,S} +9 C u0 p0 c0 {5,B} {16,B} {36,S} +10 C u0 p0 c0 {6,B} {12,B} {28,S} +11 C u0 p0 c0 {6,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {14,B} {30,S} +13 C u0 p0 c0 {11,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {16,B} {17,B} {33,S} +16 C u0 p0 c0 {9,B} {15,B} {34,S} +17 C u0 p0 c0 {8,B} {15,B} {37,S} +18 C u0 p0 c0 {1,S} {19,T} +19 C u0 p0 c0 {18,T} {38,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {8,S} +36 H u0 p0 c0 {9,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {19,S} + +C20H21-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {19,S} +3 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +4 C u0 p0 c0 {1,S} {27,S} {28,S} {29,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {9,B} {10,B} +7 C u0 p0 c0 {8,S} {11,B} {12,B} +8 *2 C u1 p0 c0 {2,S} {7,S} {30,S} +9 C u0 p0 c0 {6,B} {16,B} {39,S} +10 C u0 p0 c0 {6,B} {18,B} {40,S} +11 C u0 p0 c0 {7,B} {13,B} {31,S} +12 C u0 p0 c0 {7,B} {14,B} {32,S} +13 C u0 p0 c0 {11,B} {15,B} {33,S} +14 C u0 p0 c0 {12,B} {15,B} {34,S} +15 C u0 p0 c0 {13,B} {14,B} {35,S} +16 C u0 p0 c0 {9,B} {17,B} {36,S} +17 C u0 p0 c0 {16,B} {18,B} {37,S} +18 C u0 p0 c0 {10,B} {17,B} {38,S} +19 C u0 p0 c0 {2,S} {20,T} +20 C u0 p0 c0 {19,T} {41,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {8,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {18,S} +39 H u0 p0 c0 {9,S} +40 H u0 p0 c0 {10,S} +41 H u0 p0 c0 {20,S} + +C14H13-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {20,S} +6 C u0 p0 c0 {4,B} {10,B} {22,S} +7 C u0 p0 c0 {4,B} {8,B} {25,S} +8 C u0 p0 c0 {7,B} {9,B} {21,S} +9 C u0 p0 c0 {8,B} {10,B} {23,S} +10 C u0 p0 c0 {6,B} {9,B} {24,S} +11 C u0 p0 c0 {1,S} {14,T} +12 C u0 p0 c0 {2,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 C u0 p0 c0 {11,T} {27,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {14,S} + +C15H15-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {13,S} {16,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {23,S} +7 C u0 p0 c0 {5,B} {11,B} {25,S} +8 C u0 p0 c0 {5,B} {10,B} {28,S} +9 C u0 p0 c0 {10,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {26,S} +11 C u0 p0 c0 {7,B} {9,B} {27,S} +12 C u0 p0 c0 {1,S} {15,T} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 C u0 p0 c0 {12,T} {30,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} + +C16H17-34 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {14,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {6,S} {26,S} +8 C u0 p0 c0 {6,B} {10,B} {27,S} +9 C u0 p0 c0 {6,B} {12,B} {31,S} +10 C u0 p0 c0 {8,B} {11,B} {28,S} +11 C u0 p0 c0 {10,B} {12,B} {29,S} +12 C u0 p0 c0 {9,B} {11,B} {30,S} +13 C u0 p0 c0 {1,S} {15,T} +14 C u0 p0 c0 {2,S} {16,T} +15 C u0 p0 c0 {13,T} {32,S} +16 C u0 p0 c0 {14,T} {33,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} + +C13H13-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +5 *3 C u0 p0 c0 {1,S} {11,D} {18,S} +6 C u0 p0 c0 {3,B} {8,B} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {5,D} {24,S} {25,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C14H15-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {12,D} +5 C u0 p0 c0 {6,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {5,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {4,D} {27,S} {28,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C17H15-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +3 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {21,S} +6 C u0 p0 c0 {3,B} {15,B} {30,S} +7 C u0 p0 c0 {3,B} {14,B} {31,S} +8 C u0 p0 c0 {4,B} {10,B} {22,S} +9 C u0 p0 c0 {4,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {12,B} {24,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 C u0 p0 c0 {14,B} {15,B} {27,S} +14 C u0 p0 c0 {7,B} {13,B} {28,S} +15 C u0 p0 c0 {6,B} {13,B} {29,S} +16 C u0 p0 c0 {1,S} {17,T} +17 C u0 p0 c0 {16,T} {32,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {6,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {17,S} + +C12H12-4 +1 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +2 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {2,S} {3,D} {11,S} +6 C u0 p0 c0 {4,B} {8,B} {19,S} +7 C u0 p0 c0 {4,B} {9,B} {20,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {24,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {12,S} + +C13H15-62 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {10,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {27,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {13,S} + +C14H17-71 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {30,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {31,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {14,S} + +C15H19-56 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {7,S} {26,S} {27,S} {28,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {29,S} +10 C u0 p0 c0 {8,B} {12,B} {30,S} +11 C u0 p0 c0 {9,B} {13,B} {31,S} +12 C u0 p0 c0 {10,B} {13,B} {32,S} +13 C u0 p0 c0 {11,B} {12,B} {33,S} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {34,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {15,S} + +C16H21-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {15,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {1,S} {26,S} {27,S} {28,S} +6 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {29,S} {30,S} {31,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {9,S} +9 C u0 p0 c0 {8,S} {10,B} {11,B} +10 C u0 p0 c0 {9,B} {12,B} {32,S} +11 C u0 p0 c0 {9,B} {13,B} {33,S} +12 C u0 p0 c0 {10,B} {14,B} {34,S} +13 C u0 p0 c0 {11,B} {14,B} {35,S} +14 C u0 p0 c0 {12,B} {13,B} {36,S} +15 C u0 p0 c0 {2,S} {16,T} +16 C u0 p0 c0 {15,T} {37,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {7,S} +30 H u0 p0 c0 {7,S} +31 H u0 p0 c0 {7,S} +32 H u0 p0 c0 {10,S} +33 H u0 p0 c0 {11,S} +34 H u0 p0 c0 {12,S} +35 H u0 p0 c0 {13,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {16,S} + +C15H17-41 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {14,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {8,B} {9,B} +7 C u0 p0 c0 {2,S} {13,D} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {7,D} {30,S} {31,S} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C16H19-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {9,B} {10,B} +8 C u0 p0 c0 {2,S} {14,D} {27,S} +9 C u0 p0 c0 {7,B} {11,B} {28,S} +10 C u0 p0 c0 {7,B} {12,B} {29,S} +11 C u0 p0 c0 {9,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {13,B} {31,S} +13 C u0 p0 c0 {11,B} {12,B} {32,S} +14 C u0 p0 c0 {8,D} {33,S} {34,S} +15 C u0 p0 c0 {1,S} {16,T} +16 C u0 p0 c0 {15,T} {35,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {13,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {16,S} + +C17H21-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {16,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {10,B} {11,B} +9 C u0 p0 c0 {1,S} {15,D} {30,S} +10 C u0 p0 c0 {8,B} {12,B} {31,S} +11 C u0 p0 c0 {8,B} {13,B} {32,S} +12 C u0 p0 c0 {10,B} {14,B} {33,S} +13 C u0 p0 c0 {11,B} {14,B} {34,S} +14 C u0 p0 c0 {12,B} {13,B} {35,S} +15 C u0 p0 c0 {9,D} {36,S} {37,S} +16 C u0 p0 c0 {2,S} {17,T} +17 C u0 p0 c0 {16,T} {38,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {11,S} +33 H u0 p0 c0 {12,S} +34 H u0 p0 c0 {13,S} +35 H u0 p0 c0 {14,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {17,S} + +C17H19-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {8,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {9,B} {10,B} +7 C u0 p0 c0 {2,S} {15,D} {25,S} +8 C u0 p0 c0 {2,S} {14,D} {26,S} +9 C u0 p0 c0 {6,B} {11,B} {27,S} +10 C u0 p0 c0 {6,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {13,B} {30,S} +13 C u0 p0 c0 {11,B} {12,B} {31,S} +14 C u0 p0 c0 {8,D} {32,S} {33,S} +15 C u0 p0 c0 {7,D} {34,S} {35,S} +16 C u0 p0 c0 {1,S} {17,T} +17 C u0 p0 c0 {16,T} {36,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} +34 H u0 p0 c0 {15,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {17,S} + +C18H21-25 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {17,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {6,S} {25,S} {26,S} {27,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {10,B} {11,B} +8 C u0 p0 c0 {1,S} {15,D} {28,S} +9 C u0 p0 c0 {1,S} {16,D} {29,S} +10 C u0 p0 c0 {7,B} {12,B} {30,S} +11 C u0 p0 c0 {7,B} {13,B} {31,S} +12 C u0 p0 c0 {10,B} {14,B} {32,S} +13 C u0 p0 c0 {11,B} {14,B} {33,S} +14 C u0 p0 c0 {12,B} {13,B} {34,S} +15 C u0 p0 c0 {8,D} {35,S} {36,S} +16 C u0 p0 c0 {9,D} {37,S} {38,S} +17 C u0 p0 c0 {2,S} {18,T} +18 C u0 p0 c0 {17,T} {39,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {5,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {15,S} +37 H u0 p0 c0 {16,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {18,S} + +C19H19-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {18,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {5,S} {25,S} {26,S} {27,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 C u0 p0 c0 {5,S} {10,B} {11,B} +8 C u0 p0 c0 {6,B} {17,B} {35,S} +9 C u0 p0 c0 {6,B} {15,B} {36,S} +10 C u0 p0 c0 {7,B} {12,B} {28,S} +11 C u0 p0 c0 {7,B} {13,B} {29,S} +12 C u0 p0 c0 {10,B} {14,B} {30,S} +13 C u0 p0 c0 {11,B} {14,B} {31,S} +14 C u0 p0 c0 {12,B} {13,B} {32,S} +15 C u0 p0 c0 {9,B} {16,B} {33,S} +16 C u0 p0 c0 {15,B} {17,B} {34,S} +17 C u0 p0 c0 {8,B} {16,B} {37,S} +18 C u0 p0 c0 {1,S} {19,T} +19 C u0 p0 c0 {18,T} {38,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {15,S} +34 H u0 p0 c0 {16,S} +35 H u0 p0 c0 {8,S} +36 H u0 p0 c0 {9,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {19,S} + +C20H21-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {19,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {21,S} +3 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +4 C u0 p0 c0 {2,S} {25,S} {26,S} {27,S} +5 C u0 p0 c0 {6,S} {28,S} {29,S} {30,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {2,S} {9,B} {10,B} +8 C u0 p0 c0 {6,S} {11,B} {12,B} +9 C u0 p0 c0 {7,B} {18,B} {38,S} +10 C u0 p0 c0 {7,B} {16,B} {40,S} +11 C u0 p0 c0 {8,B} {13,B} {31,S} +12 C u0 p0 c0 {8,B} {14,B} {32,S} +13 C u0 p0 c0 {11,B} {15,B} {33,S} +14 C u0 p0 c0 {12,B} {15,B} {34,S} +15 C u0 p0 c0 {13,B} {14,B} {35,S} +16 C u0 p0 c0 {10,B} {17,B} {36,S} +17 C u0 p0 c0 {16,B} {18,B} {37,S} +18 C u0 p0 c0 {9,B} {17,B} {39,S} +19 C u0 p0 c0 {1,S} {20,T} +20 C u0 p0 c0 {19,T} {41,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {4,S} +28 H u0 p0 c0 {5,S} +29 H u0 p0 c0 {5,S} +30 H u0 p0 c0 {5,S} +31 H u0 p0 c0 {11,S} +32 H u0 p0 c0 {12,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {14,S} +35 H u0 p0 c0 {15,S} +36 H u0 p0 c0 {16,S} +37 H u0 p0 c0 {17,S} +38 H u0 p0 c0 {9,S} +39 H u0 p0 c0 {18,S} +40 H u0 p0 c0 {10,S} +41 H u0 p0 c0 {20,S} + +C21H23-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {20,S} +3 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} +4 C u0 p0 c0 {1,S} {28,S} {29,S} {30,S} +5 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {7,S} {31,S} {32,S} {33,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {9,S} +8 C u0 p0 c0 {1,S} {10,B} {11,B} +9 C u0 p0 c0 {7,S} {12,B} {13,B} +10 C u0 p0 c0 {8,B} {17,B} {39,S} +11 C u0 p0 c0 {8,B} {18,B} {43,S} +12 C u0 p0 c0 {9,B} {14,B} {34,S} +13 C u0 p0 c0 {9,B} {15,B} {35,S} +14 C u0 p0 c0 {12,B} {16,B} {36,S} +15 C u0 p0 c0 {13,B} {16,B} {37,S} +16 C u0 p0 c0 {14,B} {15,B} {38,S} +17 C u0 p0 c0 {10,B} {19,B} {40,S} +18 C u0 p0 c0 {11,B} {19,B} {41,S} +19 C u0 p0 c0 {17,B} {18,B} {42,S} +20 C u0 p0 c0 {2,S} {21,T} +21 C u0 p0 c0 {20,T} {44,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {3,S} +26 H u0 p0 c0 {3,S} +27 H u0 p0 c0 {3,S} +28 H u0 p0 c0 {4,S} +29 H u0 p0 c0 {4,S} +30 H u0 p0 c0 {4,S} +31 H u0 p0 c0 {6,S} +32 H u0 p0 c0 {6,S} +33 H u0 p0 c0 {6,S} +34 H u0 p0 c0 {12,S} +35 H u0 p0 c0 {13,S} +36 H u0 p0 c0 {14,S} +37 H u0 p0 c0 {15,S} +38 H u0 p0 c0 {16,S} +39 H u0 p0 c0 {10,S} +40 H u0 p0 c0 {17,S} +41 H u0 p0 c0 {18,S} +42 H u0 p0 c0 {19,S} +43 H u0 p0 c0 {11,S} +44 H u0 p0 c0 {21,S} + +C15H15-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {13,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {1,S} {14,T} +13 C u0 p0 c0 {2,S} {15,T} +14 C u0 p0 c0 {12,T} {29,S} +15 C u0 p0 c0 {13,T} {30,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} + +C16H17-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {17,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {11,B} {28,S} +9 C u0 p0 c0 {7,B} {10,B} {30,S} +10 C u0 p0 c0 {9,B} {12,B} {27,S} +11 C u0 p0 c0 {8,B} {12,B} {29,S} +12 C u0 p0 c0 {10,B} {11,B} {31,S} +13 C u0 p0 c0 {1,S} {16,T} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 C u0 p0 c0 {13,T} {33,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {9,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} + +C17H19-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {15,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {7,S} {27,S} {28,S} {29,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {8,S} +8 C u0 p0 c0 {7,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {13,B} {32,S} +10 C u0 p0 c0 {8,B} {11,B} {34,S} +11 C u0 p0 c0 {10,B} {12,B} {30,S} +12 C u0 p0 c0 {11,B} {13,B} {31,S} +13 C u0 p0 c0 {9,B} {12,B} {33,S} +14 C u0 p0 c0 {1,S} {16,T} +15 C u0 p0 c0 {2,S} {17,T} +16 C u0 p0 c0 {14,T} {35,S} +17 C u0 p0 c0 {15,T} {36,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} + +C14H15-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {7,B} {8,B} +6 *3 C u0 p0 c0 {1,S} {12,D} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {5,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 C u0 p0 c0 {1,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} + +C15H17-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +6 *3 C u0 p0 c0 {1,S} {4,S} {13,D} +7 C u0 p0 c0 {5,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {25,S} +9 C u0 p0 c0 {7,B} {11,B} {26,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {28,S} +12 C u0 p0 c0 {10,B} {11,B} {29,S} +13 C u0 p0 c0 {6,D} {30,S} {31,S} +14 C u0 p0 c0 {1,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {15,S} + +C18H17-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {17,S} +2 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +3 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 *3 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {4,S} {9,B} {10,B} +7 C u0 p0 c0 {5,B} {16,B} {33,S} +8 C u0 p0 c0 {5,B} {15,B} {34,S} +9 C u0 p0 c0 {6,B} {11,B} {25,S} +10 C u0 p0 c0 {6,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {13,B} {27,S} +12 C u0 p0 c0 {10,B} {13,B} {28,S} +13 C u0 p0 c0 {11,B} {12,B} {29,S} +14 C u0 p0 c0 {15,B} {16,B} {32,S} +15 C u0 p0 c0 {8,B} {14,B} {30,S} +16 C u0 p0 c0 {7,B} {14,B} {31,S} +17 C u0 p0 c0 {1,S} {18,T} +18 C u0 p0 c0 {17,T} {35,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {2,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {3,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {7,S} +34 H u0 p0 c0 {8,S} +35 H u0 p0 c0 {18,S} + +C7H6-5 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u0 p0 c0 {2,D} {5,S} {11,S} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {4,T} {12,S} +7 C u0 p0 c0 {5,T} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +C8H9-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {15,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {16,S} +8 C u0 p0 c0 {6,T} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C9H11-47 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {18,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {20,S} +9 C u0 p0 c0 {7,T} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} + +C10H13-62 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 *2 C u1 p0 c0 {1,S} {8,S} {21,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {23,S} +10 C u0 p0 c0 {8,T} {22,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {9,S} + +C11H15-72 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 *2 C u1 p0 c0 {2,S} {9,S} {24,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {25,S} +11 C u0 p0 c0 {9,T} {26,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C10H11-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,D} {16,S} +5 *2 C u1 p0 c0 {1,S} {8,S} {17,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-44 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {7,D} {19,S} +6 *2 C u1 p0 c0 {1,S} {9,S} {20,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {6,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C12H15-62 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {8,D} {22,S} +7 *2 C u1 p0 c0 {2,S} {10,S} {23,S} +8 C u0 p0 c0 {6,D} {24,S} {25,S} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {7,S} {12,T} +11 C u0 p0 c0 {9,T} {26,S} +12 C u0 p0 c0 {10,T} {27,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} + +C12H13-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {8,D} {17,S} +5 C u0 p0 c0 {2,S} {7,D} {18,S} +6 *2 C u1 p0 c0 {1,S} {10,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {4,D} {22,S} {23,S} +9 C u0 p0 c0 {1,S} {11,T} +10 C u0 p0 c0 {6,S} {12,T} +11 C u0 p0 c0 {9,T} {24,S} +12 C u0 p0 c0 {10,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C13H15-63 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {9,D} {20,S} +6 C u0 p0 c0 {1,S} {8,D} {21,S} +7 *2 C u1 p0 c0 {2,S} {11,S} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {5,D} {25,S} {26,S} +10 C u0 p0 c0 {2,S} {12,T} +11 C u0 p0 c0 {7,S} {13,T} +12 C u0 p0 c0 {10,T} {28,S} +13 C u0 p0 c0 {11,T} {27,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {12,S} + +C14H13-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {12,S} {20,S} +6 C u0 p0 c0 {4,B} {9,B} {21,S} +7 C u0 p0 c0 {4,B} {8,B} {22,S} +8 C u0 p0 c0 {7,B} {10,B} {23,S} +9 C u0 p0 c0 {6,B} {10,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {25,S} +11 C u0 p0 c0 {1,S} {13,T} +12 C u0 p0 c0 {5,S} {14,T} +13 C u0 p0 c0 {11,T} {27,S} +14 C u0 p0 c0 {12,T} {26,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {13,S} + +C15H15-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {7,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {13,S} {23,S} +7 C u0 p0 c0 {5,B} {9,B} {25,S} +8 C u0 p0 c0 {5,B} {11,B} {26,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {27,S} +11 C u0 p0 c0 {8,B} {10,B} {28,S} +12 C u0 p0 c0 {1,S} {14,T} +13 C u0 p0 c0 {6,S} {15,T} +14 C u0 p0 c0 {12,T} {30,S} +15 C u0 p0 c0 {13,T} {29,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {14,S} + +C16H17-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +4 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} +5 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {2,S} {14,S} {26,S} +8 C u0 p0 c0 {6,B} {11,B} {28,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {11,B} {12,B} {27,S} +11 C u0 p0 c0 {8,B} {10,B} {30,S} +12 C u0 p0 c0 {9,B} {10,B} {31,S} +13 C u0 p0 c0 {2,S} {15,T} +14 C u0 p0 c0 {7,S} {16,T} +15 C u0 p0 c0 {13,T} {33,S} +16 C u0 p0 c0 {14,T} {32,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {15,S} + +C10H9-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {16,S} +5 C u0 p0 c0 {1,S} {8,T} +6 C u0 p0 c0 {2,S} {9,T} +7 C u0 p0 c0 {4,S} {10,T} +8 C u0 p0 c0 {5,T} {17,S} +9 C u0 p0 c0 {6,T} {19,S} +10 C u0 p0 c0 {7,T} {18,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} + +C11H11-18 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {8,S} {19,S} +6 C u0 p0 c0 {1,S} {9,T} +7 C u0 p0 c0 {2,S} {10,T} +8 C u0 p0 c0 {5,S} {11,T} +9 C u0 p0 c0 {6,T} {21,S} +10 C u0 p0 c0 {7,T} {22,S} +11 C u0 p0 c0 {8,T} {20,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} + +C12H13-41 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {2,S} {9,S} {22,S} +7 C u0 p0 c0 {1,S} {10,T} +8 C u0 p0 c0 {2,S} {11,T} +9 C u0 p0 c0 {6,S} {12,T} +10 C u0 p0 c0 {7,T} {23,S} +11 C u0 p0 c0 {8,T} {25,S} +12 C u0 p0 c0 {9,T} {24,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {11,S} + +C9H9-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {14,S} +5 C u0 p0 c0 {3,D} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {4,S} {9,T} +8 C u0 p0 c0 {6,T} {18,S} +9 C u0 p0 c0 {7,T} {17,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +C10H11-45 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {1,S} {8,S} {17,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {7,T} {21,S} +10 C u0 p0 c0 {8,T} {20,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C13H11-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {11,S} {17,S} +5 C u0 p0 c0 {3,B} {8,B} {21,S} +6 C u0 p0 c0 {3,B} {9,B} {22,S} +7 C u0 p0 c0 {8,B} {9,B} {20,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {6,B} {7,B} {19,S} +10 C u0 p0 c0 {1,S} {12,T} +11 C u0 p0 c0 {4,S} {13,T} +12 C u0 p0 c0 {10,T} {23,S} +13 C u0 p0 c0 {11,T} {24,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} + +C8H8-6 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {6,S} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {15,S} +8 C u0 p0 c0 {6,T} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} + +C9H11-48 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {20,S} +9 C u0 p0 c0 {7,T} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} + +C10H13-63 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {23,S} +10 C u0 p0 c0 {8,T} {22,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {9,S} + +C11H15-73 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {25,S} +11 C u0 p0 c0 {9,T} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C12H17-62 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +6 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {10,S} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,S} {12,T} +11 C u0 p0 c0 {9,T} {28,S} +12 C u0 p0 c0 {10,T} {29,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} + +C11H13-45 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {2,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {5,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C12H15-63 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +7 C u0 p0 c0 {2,S} {8,D} {23,S} +8 C u0 p0 c0 {7,D} {24,S} {25,S} +9 C u0 p0 c0 {1,S} {11,T} +10 C u0 p0 c0 {6,S} {12,T} +11 C u0 p0 c0 {9,T} {27,S} +12 C u0 p0 c0 {10,T} {26,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {11,S} + +C13H17-62 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {11,S} +8 C u0 p0 c0 {1,S} {9,D} {26,S} +9 C u0 p0 c0 {8,D} {27,S} {28,S} +10 C u0 p0 c0 {2,S} {12,T} +11 C u0 p0 c0 {7,S} {13,T} +12 C u0 p0 c0 {10,T} {30,S} +13 C u0 p0 c0 {11,T} {29,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {12,S} + +C13H15-64 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {11,S} +6 C u0 p0 c0 {2,S} {8,D} {21,S} +7 C u0 p0 c0 {2,S} {9,D} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {7,D} {25,S} {26,S} +10 C u0 p0 c0 {1,S} {12,T} +11 C u0 p0 c0 {5,S} {13,T} +12 C u0 p0 c0 {10,T} {28,S} +13 C u0 p0 c0 {11,T} {27,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {12,S} + +C14H17-72 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +6 *2 C u1 p0 c0 {2,S} {5,S} {12,S} +7 C u0 p0 c0 {1,S} {9,D} {24,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {7,D} {26,S} {27,S} +10 C u0 p0 c0 {8,D} {28,S} {29,S} +11 C u0 p0 c0 {2,S} {13,T} +12 C u0 p0 c0 {6,S} {14,T} +13 C u0 p0 c0 {11,T} {31,S} +14 C u0 p0 c0 {12,T} {30,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {10,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {13,S} + +C15H15-27 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {10,B} {25,S} +8 C u0 p0 c0 {6,B} {9,B} {27,S} +9 C u0 p0 c0 {8,B} {11,B} {24,S} +10 C u0 p0 c0 {7,B} {11,B} {26,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {1,S} {14,T} +13 C u0 p0 c0 {5,S} {15,T} +14 C u0 p0 c0 {12,T} {30,S} +15 C u0 p0 c0 {13,T} {29,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {14,S} + +C16H17-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {1,S} {5,S} {14,S} +8 C u0 p0 c0 {6,B} {12,B} {28,S} +9 C u0 p0 c0 {6,B} {11,B} {31,S} +10 C u0 p0 c0 {11,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {29,S} +12 C u0 p0 c0 {8,B} {10,B} {30,S} +13 C u0 p0 c0 {1,S} {15,T} +14 C u0 p0 c0 {7,S} {16,T} +15 C u0 p0 c0 {13,T} {33,S} +16 C u0 p0 c0 {14,T} {32,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {9,S} +32 H u0 p0 c0 {16,S} +33 H u0 p0 c0 {15,S} + +C17H19-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {14,S} +3 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +4 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {8,S} {27,S} {28,S} {29,S} +7 C u0 p0 c0 {1,S} {9,B} {10,B} +8 *2 C u1 p0 c0 {2,S} {6,S} {15,S} +9 C u0 p0 c0 {7,B} {11,B} {32,S} +10 C u0 p0 c0 {7,B} {12,B} {34,S} +11 C u0 p0 c0 {9,B} {13,B} {30,S} +12 C u0 p0 c0 {10,B} {13,B} {31,S} +13 C u0 p0 c0 {11,B} {12,B} {33,S} +14 C u0 p0 c0 {2,S} {16,T} +15 C u0 p0 c0 {8,S} {17,T} +16 C u0 p0 c0 {14,T} {35,S} +17 C u0 p0 c0 {15,T} {36,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {4,S} +26 H u0 p0 c0 {4,S} +27 H u0 p0 c0 {6,S} +28 H u0 p0 c0 {6,S} +29 H u0 p0 c0 {6,S} +30 H u0 p0 c0 {11,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {9,S} +33 H u0 p0 c0 {13,S} +34 H u0 p0 c0 {10,S} +35 H u0 p0 c0 {16,S} +36 H u0 p0 c0 {17,S} + +C11H11-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +6 C u0 p0 c0 {1,S} {9,T} +7 C u0 p0 c0 {2,S} {10,T} +8 C u0 p0 c0 {5,S} {11,T} +9 C u0 p0 c0 {6,T} {20,S} +10 C u0 p0 c0 {7,T} {22,S} +11 C u0 p0 c0 {8,T} {21,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {10,S} + +C12H13-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +7 C u0 p0 c0 {1,S} {11,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {6,S} {12,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {7,T} {25,S} +12 C u0 p0 c0 {9,T} {24,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {11,S} + +C13H15-65 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} +7 *2 C u1 p0 c0 {2,S} {6,S} {10,S} +8 C u0 p0 c0 {1,S} {12,T} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {7,S} {13,T} +11 C u0 p0 c0 {9,T} {26,S} +12 C u0 p0 c0 {8,T} {28,S} +13 C u0 p0 c0 {10,T} {27,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {12,S} + +C10H11-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 *3 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {4,S} {10,T} +9 C u0 p0 c0 {7,T} {21,S} +10 C u0 p0 c0 {8,T} {20,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C11H13-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *3 C u0 p0 c0 {1,S} {3,S} {7,D} +6 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {6,S} {11,T} +10 C u0 p0 c0 {8,T} {24,S} +11 C u0 p0 c0 {9,T} {23,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {10,S} + +C14H13-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 *3 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +6 C u0 p0 c0 {4,B} {10,B} {24,S} +7 C u0 p0 c0 {4,B} {9,B} {25,S} +8 C u0 p0 c0 {9,B} {10,B} {23,S} +9 C u0 p0 c0 {7,B} {8,B} {21,S} +10 C u0 p0 c0 {6,B} {8,B} {22,S} +11 C u0 p0 c0 {1,S} {13,T} +12 C u0 p0 c0 {5,S} {14,T} +13 C u0 p0 c0 {11,T} {27,S} +14 C u0 p0 c0 {12,T} {26,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {13,S} + +C6H6-8 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 *2 C u0 p0 c0 {2,D} {3,D} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} + +C7H9-46 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,D} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {4,D} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} + +C8H11-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,D} {17,S} {18,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C9H13-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {7,D} {20,S} {21,S} +7 *2 C u1 p0 c0 {2,S} {6,D} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} + +C10H15-61 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {8,D} {23,S} {24,S} +8 *2 C u1 p0 c0 {2,S} {7,D} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} + +C9H11-49 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,D} {15,S} +5 C u0 p0 c0 {4,D} {16,S} {17,S} +6 C u0 p0 c0 {7,D} {18,S} {19,S} +7 *2 C u1 p0 c0 {1,S} {6,D} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-64 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {6,D} {18,S} +6 C u0 p0 c0 {5,D} {19,S} {20,S} +7 C u0 p0 c0 {8,D} {21,S} {22,S} +8 *2 C u1 p0 c0 {1,S} {7,D} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-74 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {21,S} +7 C u0 p0 c0 {6,D} {22,S} {23,S} +8 C u0 p0 c0 {9,D} {24,S} {25,S} +9 *2 C u1 p0 c0 {2,S} {8,D} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {26,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C11H13-47 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,D} {16,S} +5 C u0 p0 c0 {2,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {4,D} {20,S} {21,S} +8 C u0 p0 c0 {9,D} {22,S} {23,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} + +C12H15-64 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {19,S} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {10,D} {25,S} {26,S} +10 *2 C u1 p0 c0 {2,S} {9,D} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {27,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} + +C13H13-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {20,S} +6 C u0 p0 c0 {4,B} {8,B} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {23,S} +10 C u0 p0 c0 {11,D} {24,S} {25,S} +11 *2 C u1 p0 c0 {1,S} {10,D} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {13,S} + +C14H15-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {24,S} +7 C u0 p0 c0 {5,B} {8,B} {25,S} +8 C u0 p0 c0 {7,B} {10,B} {22,S} +9 C u0 p0 c0 {6,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {26,S} +11 C u0 p0 c0 {12,D} {27,S} {28,S} +12 *2 C u1 p0 c0 {2,S} {11,D} +13 C u0 p0 c0 {2,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {14,S} + +C15H17-43 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {25,S} +8 C u0 p0 c0 {6,B} {10,B} {26,S} +9 C u0 p0 c0 {7,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {11,B} {28,S} +11 C u0 p0 c0 {9,B} {10,B} {29,S} +12 C u0 p0 c0 {13,D} {30,S} {31,S} +13 *2 C u1 p0 c0 {2,S} {12,D} +14 C u0 p0 c0 {2,S} {15,T} +15 C u0 p0 c0 {14,T} {32,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {4,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +31 H u0 p0 c0 {12,S} +32 H u0 p0 c0 {15,S} + +C9H9-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,D} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {4,D} +6 C u0 p0 c0 {1,S} {9,T} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 C u0 p0 c0 {6,T} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H11-47 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,D} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-48 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,D} {21,S} {22,S} +7 *2 C u1 p0 c0 {2,S} {6,D} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,T} {23,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C8H9-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 C u0 p0 c0 {6,D} {15,S} {16,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-50 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {16,S} {17,S} +6 C u0 p0 c0 {7,D} {18,S} {19,S} +7 *2 C u1 p0 c0 {1,S} {6,D} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C12H11-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {19,S} +5 C u0 p0 c0 {3,B} {8,B} {20,S} +6 C u0 p0 c0 {7,B} {8,B} {17,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u0 p0 c0 {5,B} {6,B} {18,S} +9 C u0 p0 c0 {10,D} {21,S} {22,S} +10 *2 C u1 p0 c0 {1,S} {9,D} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {23,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {12,S} + +C4H7-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H9-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *2 C u1 p0 c0 {3,S} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C6H11-17 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +5 *2 C u1 p0 c0 {4,S} {16,S} {17,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C7H13-25 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +6 *2 C u1 p0 c0 {5,S} {19,S} {20,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C7H11-40 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 *2 C u1 p0 c0 {3,S} {15,S} {16,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {1,S} {8,D} {15,S} +6 *2 C u1 p0 c0 {4,S} {18,S} {19,S} +7 C u0 p0 c0 {4,D} {16,S} {17,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H11-40 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {7,D} {10,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 *2 C u1 p0 c0 {2,S} {14,S} {15,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 C u0 p0 c0 {3,D} {16,S} {17,S} +8 C u0 p0 c0 {4,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C9H13-59 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {9,D} {13,S} +5 C u0 p0 c0 {1,S} {8,D} {14,S} +6 *2 C u1 p0 c0 {3,S} {17,S} {18,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 C u0 p0 c0 {5,D} {19,S} {20,S} +9 C u0 p0 c0 {4,D} {21,S} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H11-48 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {8,B} {14,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *2 C u1 p0 c0 {3,S} {20,S} {21,S} +10 C u0 p0 c0 {3,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C11H13-49 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {10,S} {11,D} +5 C u0 p0 c0 {3,B} {7,B} {19,S} +6 C u0 p0 c0 {3,B} {8,B} {20,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} +10 *2 C u1 p0 c0 {4,S} {23,S} {24,S} +11 C u0 p0 c0 {4,D} {21,S} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} + +C12H15-65 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {11,S} {12,D} +6 C u0 p0 c0 {4,B} {10,B} {19,S} +7 C u0 p0 c0 {4,B} {8,B} {20,S} +8 C u0 p0 c0 {7,B} {9,B} {21,S} +9 C u0 p0 c0 {8,B} {10,B} {22,S} +10 C u0 p0 c0 {6,B} {9,B} {23,S} +11 *2 C u1 p0 c0 {5,S} {26,S} {27,S} +12 C u0 p0 c0 {5,D} {24,S} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {11,S} + +C6H7-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +C7H9-47 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *2 C u1 p0 c0 {3,S} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-41 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +5 *2 C u1 p0 c0 {4,S} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C5H7-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 *3 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {7,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C6H9-26 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u0 p0 c0 {2,S} {5,S} {6,D} +4 C u0 p0 c0 {2,D} {14,S} {15,S} +5 *2 C u1 p0 c0 {3,S} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {10,S} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} + +C4H6-4 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 *1 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C5H9-10 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *2 C u1 p0 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +5 *2 C u1 p0 c0 {3,S} {4,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +6 *2 C u1 p0 c0 {4,S} {5,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-25 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 *1 C u0 p0 c0 {1,S} {7,S} {8,D} +7 *2 C u1 p0 c0 {5,S} {6,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C7H11-41 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {6,D} +4 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-51 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +5 *2 C u1 p0 c0 {3,S} {4,S} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +5 *1 C u0 p0 c0 {1,S} {7,S} {8,D} +6 C u0 p0 c0 {1,S} {9,D} {20,S} +7 *2 C u1 p0 c0 {4,S} {5,S} {19,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C9H13-60 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +4 *2 C u1 p0 c0 {2,S} {3,S} {14,S} +5 C u0 p0 c0 {1,S} {9,D} {15,S} +6 C u0 p0 c0 {1,S} {8,D} {16,S} +7 C u0 p0 c0 {3,D} {17,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C10H15-62 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +4 *1 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {1,S} {10,D} {18,S} +6 C u0 p0 c0 {1,S} {9,D} {19,S} +7 *2 C u1 p0 c0 {3,S} {4,S} {17,S} +8 C u0 p0 c0 {4,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {5,D} {24,S} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H13-50 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 *1 C u0 p0 c0 {1,S} {5,S} {11,D} +5 *2 C u1 p0 c0 {2,S} {4,S} {17,S} +6 C u0 p0 c0 {3,B} {8,B} {18,S} +7 C u0 p0 c0 {3,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {22,S} +11 C u0 p0 c0 {4,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C12H15-66 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {7,B} {8,B} +5 *1 C u0 p0 c0 {1,S} {6,S} {12,D} +6 *2 C u1 p0 c0 {3,S} {5,S} {20,S} +7 C u0 p0 c0 {4,B} {11,B} {22,S} +8 C u0 p0 c0 {4,B} {10,B} {24,S} +9 C u0 p0 c0 {10,B} {11,B} {21,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 C u0 p0 c0 {7,B} {9,B} {25,S} +12 C u0 p0 c0 {5,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-63 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {8,B} {9,B} +6 *1 C u0 p0 c0 {1,S} {7,S} {13,D} +7 *2 C u1 p0 c0 {4,S} {6,S} {23,S} +8 C u0 p0 c0 {5,B} {10,B} {26,S} +9 C u0 p0 c0 {5,B} {12,B} {27,S} +10 C u0 p0 c0 {8,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {25,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C7H9-48 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-42 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +5 *2 C u1 p0 c0 {3,S} {4,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-61 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +6 *2 C u1 p0 c0 {4,S} {5,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C6H9-27 +multiplicity 2 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,D} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 *3 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {2,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C7H11-42 +multiplicity 2 +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {6,D} +4 *1 C u0 p0 c0 {3,S} {5,S} {7,D} +5 *2 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {3,D} {17,S} {18,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C10H11-49 +multiplicity 2 +1 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +2 *3 C u0 p0 c0 {3,S} {5,B} {6,B} +3 *1 C u0 p0 c0 {2,S} {4,S} {10,D} +4 *2 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {2,B} {9,B} {18,S} +6 C u0 p0 c0 {2,B} {8,B} {19,S} +7 C u0 p0 c0 {8,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {7,B} {15,S} +9 C u0 p0 c0 {5,B} {7,B} {17,S} +10 C u0 p0 c0 {3,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C5H8-6 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 *1 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C6H11-19 +multiplicity 2 +1 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 *3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +5 *1 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-27 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {6,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H15-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *2 C u1 p0 c0 {4,S} {5,S} {7,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C9H17-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} +7 *2 C u1 p0 c0 {5,S} {6,S} {8,S} +8 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +9 C u0 p0 c0 {8,D} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C8H13-52 +multiplicity 2 +1 *3 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H15-53 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {6,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +7 C u0 p0 c0 {1,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C10H17-39 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {4,S} {5,S} {7,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {9,D} +8 C u0 p0 c0 {1,S} {10,D} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 C u0 p0 c0 {8,D} {26,S} {27,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {10,S} + +C10H15-63 +multiplicity 2 +1 *3 C u0 p0 c0 {5,S} {6,S} {7,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {8,D} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {1,S} {10,D} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 C u0 p0 c0 {7,D} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +C11H17-47 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {6,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {9,D} +7 C u0 p0 c0 {1,S} {10,D} {21,S} +8 C u0 p0 c0 {1,S} {11,D} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 C u0 p0 c0 {8,D} {27,S} {28,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {11,S} + +C12H15-67 +multiplicity 2 +1 *3 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {12,D} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {11,B} {24,S} +9 C u0 p0 c0 {7,B} {10,B} {21,S} +10 C u0 p0 c0 {9,B} {11,B} {23,S} +11 C u0 p0 c0 {8,B} {10,B} {25,S} +12 C u0 p0 c0 {5,D} {26,S} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H17-64 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {6,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {13,D} +7 C u0 p0 c0 {1,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {12,B} {24,S} +9 C u0 p0 c0 {7,B} {11,B} {27,S} +10 C u0 p0 c0 {11,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {10,B} {26,S} +12 C u0 p0 c0 {8,B} {10,B} {28,S} +13 C u0 p0 c0 {6,D} {29,S} {30,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {13,S} + +C14H19-44 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +6 *2 C u1 p0 c0 {4,S} {5,S} {7,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {14,D} +8 C u0 p0 c0 {1,S} {9,B} {10,B} +9 C u0 p0 c0 {8,B} {11,B} {27,S} +10 C u0 p0 c0 {8,B} {12,B} {31,S} +11 C u0 p0 c0 {9,B} {13,B} {28,S} +12 C u0 p0 c0 {10,B} {13,B} {29,S} +13 C u0 p0 c0 {11,B} {12,B} {30,S} +14 C u0 p0 c0 {7,D} {32,S} {33,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {5,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {10,S} +32 H u0 p0 c0 {14,S} +33 H u0 p0 c0 {14,S} + +C8H11-43 +multiplicity 2 +1 *3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {5,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-62 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {6,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C10H15-64 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} +6 *2 C u1 p0 c0 {4,S} {5,S} {7,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {25,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} + +C7H11-43 +multiplicity 2 +1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,D} +5 *3 C u0 p0 c0 {4,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C8H13-53 +multiplicity 2 +1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {6,S} +5 *3 C u0 p0 c0 {3,S} {6,S} {7,D} +6 *1 C u0 p0 c0 {4,S} {5,S} {8,D} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C11H13-51 +multiplicity 2 +1 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {11,D} +5 *3 C u0 p0 c0 {4,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {10,B} {22,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {8,B} {18,S} +10 C u0 p0 c0 {7,B} {8,B} {19,S} +11 C u0 p0 c0 {4,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C3H5-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C4H7-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *2 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C5H9-11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *2 C u1 p0 c0 {4,D} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C6H9-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *1 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *2 C u1 p0 c0 {4,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C7H11-44 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 *1 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 *2 C u1 p0 c0 {5,D} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} + +C7H9-49 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 *1 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 *2 C u1 p0 c0 {4,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C8H11-44 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {1,S} {7,D} {13,S} +5 *1 C u0 p0 c0 {1,S} {8,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 *2 C u1 p0 c0 {5,D} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} + +C10H11-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {8,B} {20,S} +6 *1 C u0 p0 c0 {1,S} {10,D} {15,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 C u0 p0 c0 {7,B} {8,B} {19,S} +10 *2 C u1 p0 c0 {6,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {10,S} + +C11H13-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {11,D} {18,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {4,B} {8,B} {22,S} +8 C u0 p0 c0 {7,B} {10,B} {19,S} +9 C u0 p0 c0 {6,B} {10,B} {21,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 *2 C u1 p0 c0 {5,D} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C6H7-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,T} +5 *2 C u1 p0 c0 {3,D} {12,S} +6 C u0 p0 c0 {4,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C7H9-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {7,T} +6 *2 C u1 p0 c0 {4,D} {15,S} +7 C u0 p0 c0 {5,T} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C5H7-10 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *2 C u1 p0 c0 {3,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C4H7-7 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *2 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +C5H9-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {1,S} {5,D} {14,S} +5 *2 C u1 p0 c0 {3,S} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} + +C6H11-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *1 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *2 C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} + +C7H13-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 *1 C u0 p0 c0 {1,S} {7,D} {20,S} +7 *2 C u1 p0 c0 {5,S} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} + +C7H11-45 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 *1 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {3,S} {5,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C8H13-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {7,D} {18,S} +6 *1 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 *2 C u1 p0 c0 {4,S} {6,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C8H11-45 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,D} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 *1 C u0 p0 c0 {1,S} {8,D} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {3,D} {18,S} {19,S} +8 *2 C u1 p0 c0 {2,S} {5,D} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C9H13-63 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {9,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,D} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 *1 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {4,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 *2 C u1 p0 c0 {3,S} {6,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H11-51 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {10,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {19,S} +5 C u0 p0 c0 {3,B} {9,B} {21,S} +6 *1 C u0 p0 c0 {1,S} {10,D} {16,S} +7 C u0 p0 c0 {4,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {5,B} {8,B} {20,S} +10 *2 C u1 p0 c0 {2,S} {6,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {5,S} + +C11H13-53 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {11,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {11,D} {19,S} +6 C u0 p0 c0 {4,B} {9,B} {21,S} +7 C u0 p0 c0 {4,B} {10,B} {22,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {8,B} {23,S} +10 C u0 p0 c0 {7,B} {8,B} {24,S} +11 *2 C u1 p0 c0 {3,S} {5,D} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} + +C12H15-68 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {12,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *1 C u0 p0 c0 {1,S} {12,D} {22,S} +7 C u0 p0 c0 {5,B} {10,B} {24,S} +8 C u0 p0 c0 {5,B} {11,B} {25,S} +9 C u0 p0 c0 {10,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {9,B} {26,S} +11 C u0 p0 c0 {8,B} {9,B} {27,S} +12 *2 C u1 p0 c0 {4,S} {6,D} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} + +C7H9-51 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *1 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *2 C u1 p0 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} + +C8H11-46 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *1 C u0 p0 c0 {1,S} {6,D} {18,S} +6 *2 C u1 p0 c0 {4,S} {5,D} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C5H7-11 +multiplicity 2 +1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {3,S} {4,D} {9,S} +3 *1 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 *2 C u1 p0 c0 {1,S} {3,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C6H9-29 +multiplicity 2 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C5H7-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {4,D} {5,S} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *2 C u1 p0 c0 {2,D} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C6H9-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {5,D} {6,S} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {3,D} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C7H11-46 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *1 C u0 p0 c0 {1,S} {7,D} {15,S} +5 C u0 p0 c0 {6,D} {7,S} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {4,D} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C8H13-55 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *1 C u0 p0 c0 {1,S} {8,D} {18,S} +6 C u0 p0 c0 {7,D} {8,S} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 *2 C u1 p0 c0 {5,D} {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C7H9-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,D} {10,S} +3 *1 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {6,D} {7,S} {12,S} +5 C u0 p0 c0 {2,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 *2 C u1 p0 c0 {3,D} {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C8H11-47 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {7,D} {8,S} {15,S} +6 C u0 p0 c0 {3,D} {18,S} {19,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 *2 C u1 p0 c0 {4,D} {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +C9H13-64 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,D} {16,S} +5 *1 C u0 p0 c0 {1,S} {9,D} {17,S} +6 C u0 p0 c0 {8,D} {9,S} {18,S} +7 C u0 p0 c0 {4,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 *2 C u1 p0 c0 {5,D} {6,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} + +C9H11-51 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {7,D} {11,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 *1 C u0 p0 c0 {1,S} {9,D} {13,S} +5 C u0 p0 c0 {8,D} {9,S} {14,S} +6 C u0 p0 c0 {3,D} {17,S} {18,S} +7 C u0 p0 c0 {2,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {15,S} {16,S} +9 *2 C u1 p0 c0 {4,D} {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C10H13-65 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {8,D} {14,S} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 *1 C u0 p0 c0 {1,S} {10,D} {16,S} +6 C u0 p0 c0 {9,D} {10,S} {17,S} +7 C u0 p0 c0 {4,D} {20,S} {21,S} +8 C u0 p0 c0 {3,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {18,S} {19,S} +10 *2 C u1 p0 c0 {5,D} {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C11H11-20 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {7,B} {15,S} +4 C u0 p0 c0 {2,B} {6,B} {17,S} +5 *1 C u0 p0 c0 {1,S} {11,D} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {18,S} +8 C u0 p0 c0 {6,B} {7,B} {19,S} +9 C u0 p0 c0 {10,D} {11,S} {20,S} +10 C u0 p0 c0 {9,D} {21,S} {22,S} +11 *2 C u1 p0 c0 {5,D} {9,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} + +C12H13-43 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {12,D} {17,S} +5 C u0 p0 c0 {3,B} {7,B} {18,S} +6 C u0 p0 c0 {3,B} {8,B} {22,S} +7 C u0 p0 c0 {5,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {20,S} +9 C u0 p0 c0 {7,B} {8,B} {21,S} +10 C u0 p0 c0 {11,D} {12,S} {23,S} +11 C u0 p0 c0 {10,D} {24,S} {25,S} +12 *2 C u1 p0 c0 {4,D} {10,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} + +C13H15-66 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {13,D} {20,S} +6 C u0 p0 c0 {4,B} {8,B} {21,S} +7 C u0 p0 c0 {4,B} {10,B} {22,S} +8 C u0 p0 c0 {6,B} {9,B} {23,S} +9 C u0 p0 c0 {8,B} {10,B} {24,S} +10 C u0 p0 c0 {7,B} {9,B} {25,S} +11 C u0 p0 c0 {12,D} {13,S} {26,S} +12 C u0 p0 c0 {11,D} {27,S} {28,S} +13 *2 C u1 p0 c0 {5,D} {11,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} + +C7H7-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,D} {10,S} +3 C u0 p0 c0 {4,D} {5,S} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 *2 C u1 p0 c0 {2,D} {3,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} + +C8H9-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {5,D} {6,S} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 *2 C u1 p0 c0 {3,D} {4,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {6,D} {8,S} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {9,T} +8 *2 C u1 p0 c0 {4,D} {5,S} +9 C u0 p0 c0 {7,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C6H7-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,D} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {6,S} {9,S} +4 C u0 p0 c0 {1,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 *2 C u1 p0 c0 {2,D} {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C7H9-53 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *1 C u0 p0 c0 {2,S} {7,D} {11,S} +4 C u0 p0 c0 {6,D} {7,S} {12,S} +5 C u0 p0 c0 {2,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 *2 C u1 p0 c0 {3,D} {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C5H5-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u1 p0 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} + +C6H7-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *2 C u1 p0 c0 {3,D} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} + +C7H9-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *1 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *2 C u1 p0 c0 {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} + +C8H11-48 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *1 C u0 p0 c0 {1,S} {6,D} {18,S} +6 *2 C u1 p0 c0 {5,D} {7,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} + +C7H7-11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 *1 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,D} {12,S} {13,S} +5 *2 C u1 p0 c0 {3,D} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} + +C8H9-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 *1 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,D} {15,S} {16,S} +6 *2 C u1 p0 c0 {4,D} {7,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-53 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {6,D} {16,S} +5 *1 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 *2 C u1 p0 c0 {5,D} {8,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C9H9-29 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {6,D} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *1 C u0 p0 c0 {1,S} {7,D} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {2,D} {16,S} {17,S} +7 *2 C u1 p0 c0 {4,D} {8,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} + +C10H11-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,D} {14,S} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 *1 C u0 p0 c0 {1,S} {8,D} {16,S} +6 C u0 p0 c0 {3,D} {17,S} {18,S} +7 C u0 p0 c0 {4,D} {19,S} {20,S} +8 *2 C u1 p0 c0 {5,D} {9,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} + +C11H9-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {16,S} +4 C u0 p0 c0 {2,B} {6,B} {19,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {17,S} +7 C u0 p0 c0 {5,B} {6,B} {18,S} +8 *1 C u0 p0 c0 {1,S} {9,D} {14,S} +9 *2 C u1 p0 c0 {8,D} {10,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {20,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {11,S} + +C12H11-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {9,B} {19,S} +5 C u0 p0 c0 {3,B} {7,B} {20,S} +6 *1 C u0 p0 c0 {1,S} {10,D} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {21,S} +9 C u0 p0 c0 {4,B} {8,B} {22,S} +10 *2 C u1 p0 c0 {6,D} {11,S} +11 C u0 p0 c0 {10,S} {12,T} +12 C u0 p0 c0 {11,T} {23,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {12,S} + +C13H13-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {11,D} {20,S} +6 C u0 p0 c0 {4,B} {10,B} {22,S} +7 C u0 p0 c0 {4,B} {9,B} {24,S} +8 C u0 p0 c0 {9,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {23,S} +10 C u0 p0 c0 {6,B} {8,B} {25,S} +11 *2 C u1 p0 c0 {5,D} {12,S} +12 C u0 p0 c0 {11,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {13,S} + +C7H5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,S} {6,T} +4 *2 C u1 p0 c0 {2,D} {5,S} +5 C u0 p0 c0 {4,S} {7,T} +6 C u0 p0 c0 {3,T} {12,S} +7 C u0 p0 c0 {5,T} {11,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} + +C8H7-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {1,S} {7,T} +5 *2 C u1 p0 c0 {3,D} {6,S} +6 C u0 p0 c0 {5,S} {8,T} +7 C u0 p0 c0 {4,T} {15,S} +8 C u0 p0 c0 {6,T} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} + +C9H9-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {6,D} {16,S} +5 C u0 p0 c0 {1,S} {8,T} +6 *2 C u1 p0 c0 {4,D} {7,S} +7 C u0 p0 c0 {6,S} {9,T} +8 C u0 p0 c0 {5,T} {18,S} +9 C u0 p0 c0 {7,T} {17,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +C6H5-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {9,S} {10,S} +4 *2 C u1 p0 c0 {2,D} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} + +C7H7-12 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u0 p0 c0 {2,S} {5,D} {11,S} +4 C u0 p0 c0 {2,D} {12,S} {13,S} +5 *2 C u1 p0 c0 {3,D} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} + +C10H7-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {14,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {5,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {4,B} {12,S} +6 C u0 p0 c0 {3,B} {4,B} {13,S} +7 *1 C u0 p0 c0 {1,S} {8,D} {16,S} +8 *2 C u1 p0 c0 {7,D} {9,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {17,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} + +C4H7-8 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} + +C5H9-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +5 *2 C u1 p0 c0 {4,D} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} + +C6H11-21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {6,D} +6 *2 C u1 p0 c0 {5,D} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} + +C7H13-29 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +7 *2 C u1 p0 c0 {6,D} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} + +C6H9-31 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 *2 C u1 p0 c0 {3,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C7H11-47 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {7,D} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *2 C u1 p0 c0 {4,D} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} + +C8H13-56 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {8,D} +6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *2 C u1 p0 c0 {5,D} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} + +C8H11-49 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 *2 C u1 p0 c0 {3,D} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} + +C9H13-65 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {9,D} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 *2 C u1 p0 c0 {4,D} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} + +C10H11-53 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +5 C u0 p0 c0 {3,B} {7,B} {17,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 *2 C u1 p0 c0 {4,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H13-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {3,S} {11,D} +6 C u0 p0 c0 {4,B} {8,B} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 *2 C u1 p0 c0 {5,D} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} + +C12H15-69 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *1 C u0 p0 c0 {1,S} {4,S} {12,D} +7 C u0 p0 c0 {5,B} {10,B} {25,S} +8 C u0 p0 c0 {5,B} {11,B} {26,S} +9 C u0 p0 c0 {10,B} {11,B} {22,S} +10 C u0 p0 c0 {7,B} {9,B} {23,S} +11 C u0 p0 c0 {8,B} {9,B} {24,S} +12 *2 C u1 p0 c0 {6,D} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} + +C7H9-55 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {1,S} {7,T} +6 *2 C u1 p0 c0 {4,D} {15,S} +7 C u0 p0 c0 {5,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C8H11-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +6 C u0 p0 c0 {1,S} {8,T} +7 *2 C u1 p0 c0 {5,D} {18,S} +8 C u0 p0 c0 {6,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} + +C5H7-13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 *2 C u1 p0 c0 {2,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C6H9-32 +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *2 C u1 p0 c0 {4,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C4H6-5 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {2,S} {4,T} +4 *1 C u0 p0 c0 {1,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +C5H9-14 +multiplicity 2 +1 *3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *2 C u1 p0 c0 {3,S} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} + +C6H11-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *2 C u1 p0 c0 {4,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} + +C7H13-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +7 *2 C u1 p0 c0 {5,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} + +C8H15-27 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +7 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +8 *2 C u1 p0 c0 {6,S} {7,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} + +C7H11-48 +multiplicity 2 +1 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {1,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {3,S} {4,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C8H13-57 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +5 *1 C u0 p0 c0 {1,S} {3,S} {8,D} +6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 *2 C u1 p0 c0 {4,S} {5,D} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C9H15-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {9,S} {19,S} {20,S} {21,S} +6 *1 C u0 p0 c0 {1,S} {4,S} {9,D} +7 C u0 p0 c0 {1,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 *2 C u1 p0 c0 {5,S} {6,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} + +C9H13-66 +multiplicity 2 +1 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {9,D} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 *2 C u1 p0 c0 {3,S} {4,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H15-65 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +5 *1 C u0 p0 c0 {1,S} {3,S} {10,D} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 *2 C u1 p0 c0 {4,S} {5,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C11H13-55 +multiplicity 2 +1 *3 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {11,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {2,S} {11,D} +6 C u0 p0 c0 {4,B} {8,B} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {6,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 *2 C u1 p0 c0 {3,S} {5,D} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} + +C12H15-70 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {12,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *1 C u0 p0 c0 {1,S} {3,S} {12,D} +7 C u0 p0 c0 {5,B} {10,B} {26,S} +8 C u0 p0 c0 {5,B} {11,B} {27,S} +9 C u0 p0 c0 {10,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {9,B} {24,S} +11 C u0 p0 c0 {8,B} {9,B} {25,S} +12 *2 C u1 p0 c0 {4,S} {6,D} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} + +C13H17-65 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +5 C u0 p0 c0 {13,S} {23,S} {24,S} {25,S} +6 C u0 p0 c0 {1,S} {8,B} {9,B} +7 *1 C u0 p0 c0 {1,S} {4,S} {13,D} +8 C u0 p0 c0 {6,B} {10,B} {26,S} +9 C u0 p0 c0 {6,B} {12,B} {28,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {10,B} {12,B} {29,S} +12 C u0 p0 c0 {9,B} {11,B} {30,S} +13 *2 C u1 p0 c0 {5,S} {7,D} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {5,S} +25 H u0 p0 c0 {5,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} + +C7H9-56 +multiplicity 2 +1 *3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *2 C u1 p0 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} + +C8H11-51 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +6 *2 C u1 p0 c0 {4,S} {5,D} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} + +C9H13-67 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +7 *2 C u1 p0 c0 {5,S} {6,D} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {9,S} + +C6H9-33 +multiplicity 2 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {6,D} +4 *3 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {3,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C7H11-49 +multiplicity 2 +1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +4 *3 C u0 p0 c0 {1,S} {5,S} {6,D} +5 *1 C u0 p0 c0 {2,S} {4,S} {7,D} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {3,S} {5,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C10H11-54 +multiplicity 2 +1 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {10,S} {14,S} {15,S} {16,S} +3 *3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {3,S} {10,D} +5 C u0 p0 c0 {3,B} {7,B} {17,S} +6 C u0 p0 c0 {3,B} {9,B} {19,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {6,B} {8,B} {21,S} +10 *2 C u1 p0 c0 {2,S} {4,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +C5H6-8 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,D} {5,S} {9,S} +3 C u0 p0 c0 {2,D} {10,S} {11,S} +4 *1 C u0 p0 c0 {1,S} {5,T} +5 *2 C u0 p0 c0 {2,S} {4,T} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C6H9-34 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {5,D} {6,S} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {3,D} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C7H11-50 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {7,D} +5 C u0 p0 c0 {6,D} {7,S} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {4,D} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C8H13-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {8,D} +6 C u0 p0 c0 {7,D} {8,S} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 *2 C u1 p0 c0 {5,D} {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C9H15-55 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {9,D} +7 C u0 p0 c0 {8,D} {9,S} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 *2 C u1 p0 c0 {6,D} {7,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} + +C8H11-52 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {7,D} {8,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 *2 C u1 p0 c0 {3,D} {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C9H13-68 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {9,D} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {8,D} {9,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 *2 C u1 p0 c0 {4,D} {6,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H15-66 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {10,D} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 C u0 p0 c0 {9,D} {10,S} {21,S} +8 C u0 p0 c0 {6,D} {24,S} {25,S} +9 C u0 p0 c0 {7,D} {22,S} {23,S} +10 *2 C u1 p0 c0 {5,D} {7,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} + +C10H13-66 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {16,S} +6 C u0 p0 c0 {9,D} {10,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {22,S} {23,S} +10 *2 C u1 p0 c0 {3,D} {6,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} + +C11H15-75 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {11,D} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 C u0 p0 c0 {1,S} {9,D} {19,S} +7 C u0 p0 c0 {10,D} {11,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 C u0 p0 c0 {7,D} {25,S} {26,S} +11 *2 C u1 p0 c0 {4,D} {7,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +C12H13-44 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {2,S} {12,D} +5 C u0 p0 c0 {3,B} {9,B} {20,S} +6 C u0 p0 c0 {3,B} {8,B} {21,S} +7 C u0 p0 c0 {8,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {7,B} {19,S} +9 C u0 p0 c0 {5,B} {7,B} {22,S} +10 C u0 p0 c0 {11,D} {12,S} {23,S} +11 C u0 p0 c0 {10,D} {24,S} {25,S} +12 *2 C u1 p0 c0 {4,D} {10,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} + +C13H15-67 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {3,S} {13,D} +6 C u0 p0 c0 {4,B} {9,B} {21,S} +7 C u0 p0 c0 {4,B} {8,B} {23,S} +8 C u0 p0 c0 {7,B} {10,B} {22,S} +9 C u0 p0 c0 {6,B} {10,B} {24,S} +10 C u0 p0 c0 {8,B} {9,B} {25,S} +11 C u0 p0 c0 {12,D} {13,S} {26,S} +12 C u0 p0 c0 {11,D} {27,S} {28,S} +13 *2 C u1 p0 c0 {5,D} {11,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} + +C14H17-73 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *1 C u0 p0 c0 {1,S} {4,S} {14,D} +7 C u0 p0 c0 {5,B} {10,B} {25,S} +8 C u0 p0 c0 {5,B} {9,B} {26,S} +9 C u0 p0 c0 {8,B} {11,B} {24,S} +10 C u0 p0 c0 {7,B} {11,B} {27,S} +11 C u0 p0 c0 {9,B} {10,B} {28,S} +12 C u0 p0 c0 {13,D} {14,S} {29,S} +13 C u0 p0 c0 {12,D} {30,S} {31,S} +14 *2 C u1 p0 c0 {6,D} {12,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} + +C8H9-20 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {5,D} {6,S} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 *2 C u1 p0 c0 {3,D} {4,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {8,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {7,D} +5 C u0 p0 c0 {6,D} {7,S} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 *2 C u1 p0 c0 {4,D} {5,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-67 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {8,D} +6 C u0 p0 c0 {7,D} {8,S} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 *2 C u1 p0 c0 {5,D} {6,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C7H9-57 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,D} +3 *3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 C u0 p0 c0 {6,D} {7,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 *2 C u1 p0 c0 {2,D} {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C8H11-53 +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {6,D} +4 *1 C u0 p0 c0 {2,S} {3,S} {8,D} +5 C u0 p0 c0 {7,D} {8,S} {15,S} +6 C u0 p0 c0 {3,D} {16,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 *2 C u1 p0 c0 {4,D} {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C11H11-21 +multiplicity 2 +1 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +2 *3 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {2,S} {11,D} +4 C u0 p0 c0 {2,B} {8,B} {18,S} +5 C u0 p0 c0 {2,B} {7,B} {19,S} +6 C u0 p0 c0 {7,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {4,B} {6,B} {17,S} +9 C u0 p0 c0 {10,D} {11,S} {20,S} +10 C u0 p0 c0 {9,D} {21,S} {22,S} +11 *2 C u1 p0 c0 {3,D} {9,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} + +C5H4-2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,T} +3 *2 C u0 p0 c0 {2,T} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {5,S} + +C6H7-16 +multiplicity 2 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u1 p0 c0 {3,D} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} + +C7H9-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +5 *2 C u1 p0 c0 {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} + +C8H11-54 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {6,D} +6 *2 C u1 p0 c0 {5,D} {7,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} + +C9H13-69 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +7 *2 C u1 p0 c0 {6,D} {8,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {9,S} + +C8H9-21 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 *2 C u1 p0 c0 {3,D} {7,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-55 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {7,D} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 *2 C u1 p0 c0 {4,D} {8,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-68 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {8,D} +6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 *2 C u1 p0 c0 {5,D} {9,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C10H11-55 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,D} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 C u0 p0 c0 {1,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {4,D} {19,S} {20,S} +8 *2 C u1 p0 c0 {3,D} {9,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} + +C11H13-56 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {9,D} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {5,D} {22,S} {23,S} +9 *2 C u1 p0 c0 {4,D} {10,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} + +C12H11-9 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {3,B} {7,B} {20,S} +7 C u0 p0 c0 {6,B} {9,B} {18,S} +8 C u0 p0 c0 {5,B} {9,B} {21,S} +9 C u0 p0 c0 {7,B} {8,B} {22,S} +10 *2 C u1 p0 c0 {4,D} {11,S} +11 C u0 p0 c0 {10,S} {12,T} +12 C u0 p0 c0 {11,T} {23,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {12,S} + +C13H13-23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {3,S} {11,D} +6 C u0 p0 c0 {4,B} {8,B} {22,S} +7 C u0 p0 c0 {4,B} {9,B} {25,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 *2 C u1 p0 c0 {5,D} {12,S} +12 C u0 p0 c0 {11,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {13,S} + +C14H15-37 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *1 C u0 p0 c0 {1,S} {4,S} {12,D} +7 C u0 p0 c0 {5,B} {11,B} {26,S} +8 C u0 p0 c0 {5,B} {9,B} {28,S} +9 C u0 p0 c0 {8,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {7,B} {10,B} {27,S} +12 *2 C u1 p0 c0 {6,D} {13,S} +13 C u0 p0 c0 {12,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {8,S} +29 H u0 p0 c0 {14,S} + +C8H7-8 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {7,T} +5 *2 C u1 p0 c0 {3,D} {6,S} +6 C u0 p0 c0 {5,S} {8,T} +7 C u0 p0 c0 {4,T} {15,S} +8 C u0 p0 c0 {6,T} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} + +C9H9-31 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {1,S} {8,T} +6 *2 C u1 p0 c0 {4,D} {7,S} +7 C u0 p0 c0 {6,S} {9,T} +8 C u0 p0 c0 {5,T} {18,S} +9 C u0 p0 c0 {7,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +C10H11-56 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +6 C u0 p0 c0 {1,S} {9,T} +7 *2 C u1 p0 c0 {5,D} {8,S} +8 C u0 p0 c0 {7,S} {10,T} +9 C u0 p0 c0 {6,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C7H7-13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 *2 C u1 p0 c0 {2,D} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} + +C8H9-22 +multiplicity 2 +1 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {2,S} {3,S} {6,D} +5 C u0 p0 c0 {3,D} {15,S} {16,S} +6 *2 C u1 p0 c0 {4,D} {7,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C11H9-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +2 *3 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {2,B} {7,B} {18,S} +5 C u0 p0 c0 {2,B} {8,B} {19,S} +6 C u0 p0 c0 {7,B} {8,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u0 p0 c0 {5,B} {6,B} {17,S} +9 *2 C u1 p0 c0 {3,D} {10,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {20,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {11,S} + +C5H7-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 *2 C u1 p0 c0 {2,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C6H9-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 *2 C u1 p0 c0 {3,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C7H11-51 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *2 C u1 p0 c0 {4,D} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} + +C8H13-59 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *2 C u1 p0 c0 {5,D} {21,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} + +C7H9-59 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 *2 C u1 p0 c0 {2,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-55 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 *2 C u1 p0 c0 {3,D} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H13-70 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {6,S} {9,D} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {18,S} {19,S} +9 *2 C u1 p0 c0 {4,D} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} + +C9H11-56 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,D} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {3,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {14,S} {15,S} +9 *2 C u1 p0 c0 {2,D} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H13-69 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {10,D} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {4,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {17,S} {18,S} +10 *2 C u1 p0 c0 {3,D} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} + +C11H11-22 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {6,S} {11,D} +4 C u0 p0 c0 {2,B} {9,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {3,S} {10,D} {14,S} +7 C u0 p0 c0 {8,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {4,B} {7,B} {19,S} +10 C u0 p0 c0 {6,D} {20,S} {21,S} +11 *2 C u1 p0 c0 {3,D} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C12H13-45 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {7,S} {12,D} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {4,S} {11,D} {17,S} +8 C u0 p0 c0 {5,B} {10,B} {18,S} +9 C u0 p0 c0 {6,B} {10,B} {21,S} +10 C u0 p0 c0 {8,B} {9,B} {22,S} +11 C u0 p0 c0 {7,D} {23,S} {24,S} +12 *2 C u1 p0 c0 {4,D} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} + +C13H15-68 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {8,S} {13,D} +6 C u0 p0 c0 {4,B} {10,B} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {24,S} +8 C u0 p0 c0 {5,S} {12,D} {20,S} +9 C u0 p0 c0 {7,B} {11,B} {22,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {8,D} {26,S} {27,S} +13 *2 C u1 p0 c0 {5,D} {28,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} + +C7H7-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {7,T} +6 *2 C u1 p0 c0 {2,D} {13,S} +7 C u0 p0 c0 {5,T} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C8H9-23 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {8,T} +7 *2 C u1 p0 c0 {3,D} {16,S} +8 C u0 p0 c0 {6,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C9H11-57 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +5 C u0 p0 c0 {4,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {9,T} +8 *2 C u1 p0 c0 {4,D} {19,S} +9 C u0 p0 c0 {7,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C6H7-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 *2 C u1 p0 c0 {1,D} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C7H9-60 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *1 C u0 p0 c0 {2,S} {4,S} {7,D} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {2,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 *2 C u1 p0 c0 {3,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C5H6-9 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,D} {5,S} {9,S} +3 C u0 p0 c0 {2,D} {10,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {5,T} +5 *1 C u0 p0 c0 {2,S} {4,T} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C6H9-36 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {3,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C7H11-52 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +5 C u0 p0 c0 {4,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {3,S} {4,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C8H13-60 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +6 C u0 p0 c0 {5,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 *2 C u1 p0 c0 {4,S} {5,D} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C9H15-56 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {9,S} {19,S} {20,S} {21,S} +6 *1 C u0 p0 c0 {1,S} {7,S} {9,D} +7 C u0 p0 c0 {6,S} {8,D} {22,S} +8 C u0 p0 c0 {7,D} {23,S} {24,S} +9 *2 C u1 p0 c0 {5,S} {6,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} + +C8H11-56 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {8,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 *2 C u1 p0 c0 {2,S} {3,D} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C9H13-71 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +4 *1 C u0 p0 c0 {1,S} {6,S} {9,D} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {4,S} {8,D} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 *2 C u1 p0 c0 {3,S} {4,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H15-67 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +5 *1 C u0 p0 c0 {1,S} {7,S} {10,D} +6 C u0 p0 c0 {1,S} {8,D} {20,S} +7 C u0 p0 c0 {5,S} {9,D} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 *2 C u1 p0 c0 {4,S} {5,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C10H13-70 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {10,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {10,D} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {4,D} {20,S} {21,S} +8 C u0 p0 c0 {5,D} {22,S} {23,S} +9 C u0 p0 c0 {6,D} {18,S} {19,S} +10 *2 C u1 p0 c0 {2,S} {3,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C11H15-76 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {11,S} {15,S} {16,S} {17,S} +4 *1 C u0 p0 c0 {1,S} {7,S} {11,D} +5 C u0 p0 c0 {1,S} {9,D} {18,S} +6 C u0 p0 c0 {1,S} {8,D} {19,S} +7 C u0 p0 c0 {4,S} {10,D} {20,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 C u0 p0 c0 {5,D} {25,S} {26,S} +10 C u0 p0 c0 {7,D} {21,S} {22,S} +11 *2 C u1 p0 c0 {3,S} {4,D} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C12H13-46 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {12,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {7,S} {12,D} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {3,B} {10,B} {20,S} +7 C u0 p0 c0 {4,S} {11,D} {18,S} +8 C u0 p0 c0 {5,B} {9,B} {21,S} +9 C u0 p0 c0 {8,B} {10,B} {22,S} +10 C u0 p0 c0 {6,B} {9,B} {23,S} +11 C u0 p0 c0 {7,D} {24,S} {25,S} +12 *2 C u1 p0 c0 {2,S} {4,D} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} + +C13H15-69 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {13,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {8,S} {13,D} +6 C u0 p0 c0 {4,B} {10,B} {25,S} +7 C u0 p0 c0 {4,B} {9,B} {26,S} +8 C u0 p0 c0 {5,S} {12,D} {21,S} +9 C u0 p0 c0 {7,B} {11,B} {22,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {24,S} +12 C u0 p0 c0 {8,D} {27,S} {28,S} +13 *2 C u1 p0 c0 {3,S} {5,D} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} + +C14H17-74 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {14,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *1 C u0 p0 c0 {1,S} {9,S} {14,D} +7 C u0 p0 c0 {5,B} {10,B} {25,S} +8 C u0 p0 c0 {5,B} {12,B} {26,S} +9 C u0 p0 c0 {6,S} {13,D} {24,S} +10 C u0 p0 c0 {7,B} {11,B} {27,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {8,B} {11,B} {29,S} +13 C u0 p0 c0 {9,D} {30,S} {31,S} +14 *2 C u1 p0 c0 {4,S} {6,D} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {13,S} +31 H u0 p0 c0 {13,S} + +C8H9-24 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +2 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 *2 C u1 p0 c0 {2,S} {3,D} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {8,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +5 C u0 p0 c0 {4,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 *2 C u1 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-71 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +6 C u0 p0 c0 {5,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 *2 C u1 p0 c0 {4,S} {5,D} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C7H9-61 +multiplicity 2 +1 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {7,D} +3 *3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 *2 C u1 p0 c0 {1,S} {2,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C8H11-57 +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {6,D} +4 *1 C u0 p0 c0 {3,S} {5,S} {8,D} +5 C u0 p0 c0 {4,S} {7,D} {15,S} +6 C u0 p0 c0 {3,D} {16,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 *2 C u1 p0 c0 {2,S} {4,D} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C11H11-23 +multiplicity 2 +1 C u0 p0 c0 {11,S} {12,S} {13,S} {14,S} +2 *3 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {2,S} {9,S} {11,D} +4 C u0 p0 c0 {2,B} {8,B} {19,S} +5 C u0 p0 c0 {2,B} {7,B} {20,S} +6 C u0 p0 c0 {7,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {6,B} {17,S} +8 C u0 p0 c0 {4,B} {6,B} {18,S} +9 C u0 p0 c0 {3,S} {10,D} {15,S} +10 C u0 p0 c0 {9,D} {21,S} {22,S} +11 *2 C u1 p0 c0 {1,S} {3,D} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} + +C6H6-9 +1 C u0 p0 c0 {3,D} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {5,S} {8,S} +3 C u0 p0 c0 {1,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 *2 C u0 p0 c0 {2,S} {6,T} +6 *1 C u0 p0 c0 {1,S} {5,T} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C7H9-62 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,D} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 C u0 p0 c0 {6,D} {7,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 *2 C u1 p0 c0 {2,D} {4,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C8H11-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {8,D} +4 C u0 p0 c0 {3,S} {6,D} {14,S} +5 C u0 p0 c0 {7,D} {8,S} {15,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 *2 C u1 p0 c0 {3,D} {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +C9H13-72 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {9,D} +5 C u0 p0 c0 {4,S} {7,D} {17,S} +6 C u0 p0 c0 {8,D} {9,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 *2 C u1 p0 c0 {4,D} {6,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H15-68 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {10,D} +6 C u0 p0 c0 {5,S} {8,D} {20,S} +7 C u0 p0 c0 {9,D} {10,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {7,D} {24,S} {25,S} +10 *2 C u1 p0 c0 {5,D} {7,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +C9H11-59 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,D} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {13,S} +5 C u0 p0 c0 {8,D} {9,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 C u0 p0 c0 {5,D} {19,S} {20,S} +9 *2 C u1 p0 c0 {2,D} {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +C10H13-72 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {10,D} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 C u0 p0 c0 {3,S} {8,D} {16,S} +6 C u0 p0 c0 {9,D} {10,S} {17,S} +7 C u0 p0 c0 {4,D} {22,S} {23,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 C u0 p0 c0 {6,D} {20,S} {21,S} +10 *2 C u1 p0 c0 {3,D} {6,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C11H15-77 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *1 C u0 p0 c0 {1,S} {6,S} {11,D} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 C u0 p0 c0 {4,S} {9,D} {19,S} +7 C u0 p0 c0 {10,D} {11,S} {20,S} +8 C u0 p0 c0 {5,D} {25,S} {26,S} +9 C u0 p0 c0 {6,D} {21,S} {22,S} +10 C u0 p0 c0 {7,D} {23,S} {24,S} +11 *2 C u1 p0 c0 {4,D} {7,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C11H13-57 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {11,D} +3 C u0 p0 c0 {1,S} {7,D} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {10,D} {11,S} {16,S} +7 C u0 p0 c0 {3,D} {21,S} {22,S} +8 C u0 p0 c0 {4,D} {23,S} {24,S} +9 C u0 p0 c0 {5,D} {19,S} {20,S} +10 C u0 p0 c0 {6,D} {17,S} {18,S} +11 *2 C u1 p0 c0 {2,D} {6,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} + +C12H15-71 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {12,D} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {1,S} {9,D} {17,S} +6 C u0 p0 c0 {3,S} {10,D} {18,S} +7 C u0 p0 c0 {11,D} {12,S} {19,S} +8 C u0 p0 c0 {4,D} {24,S} {25,S} +9 C u0 p0 c0 {5,D} {26,S} {27,S} +10 C u0 p0 c0 {6,D} {20,S} {21,S} +11 C u0 p0 c0 {7,D} {22,S} {23,S} +12 *2 C u1 p0 c0 {3,D} {7,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {9,S} + +C13H13-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {6,S} {13,D} +4 C u0 p0 c0 {2,B} {9,B} {17,S} +5 C u0 p0 c0 {2,B} {7,B} {19,S} +6 C u0 p0 c0 {3,S} {11,D} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {4,B} {8,B} {21,S} +10 C u0 p0 c0 {12,D} {13,S} {22,S} +11 C u0 p0 c0 {6,D} {23,S} {24,S} +12 C u0 p0 c0 {10,D} {25,S} {26,S} +13 *2 C u1 p0 c0 {3,D} {10,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} + +C14H15-38 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {7,S} {14,D} +5 C u0 p0 c0 {3,B} {10,B} {22,S} +6 C u0 p0 c0 {3,B} {9,B} {23,S} +7 C u0 p0 c0 {4,S} {12,D} {19,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {8,B} {21,S} +10 C u0 p0 c0 {5,B} {8,B} {24,S} +11 C u0 p0 c0 {13,D} {14,S} {25,S} +12 C u0 p0 c0 {7,D} {26,S} {27,S} +13 C u0 p0 c0 {11,D} {28,S} {29,S} +14 *2 C u1 p0 c0 {4,D} {11,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {13,S} + +C15H17-44 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {8,S} {15,D} +6 C u0 p0 c0 {4,B} {9,B} {26,S} +7 C u0 p0 c0 {4,B} {10,B} {27,S} +8 C u0 p0 c0 {5,S} {13,D} {22,S} +9 C u0 p0 c0 {6,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {14,D} {15,S} {28,S} +13 C u0 p0 c0 {8,D} {31,S} {32,S} +14 C u0 p0 c0 {12,D} {29,S} {30,S} +15 *2 C u1 p0 c0 {5,D} {12,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {14,S} +31 H u0 p0 c0 {13,S} +32 H u0 p0 c0 {13,S} + +C9H9-32 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,D} +3 C u0 p0 c0 {2,S} {5,D} {12,S} +4 C u0 p0 c0 {6,D} {7,S} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 *2 C u1 p0 c0 {2,D} {4,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} + +C10H11-57 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {8,D} +4 C u0 p0 c0 {3,S} {6,D} {15,S} +5 C u0 p0 c0 {7,D} {8,S} {16,S} +6 C u0 p0 c0 {4,D} {19,S} {20,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 *2 C u1 p0 c0 {3,D} {5,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} + +C11H13-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {10,D} +5 C u0 p0 c0 {4,S} {7,D} {18,S} +6 C u0 p0 c0 {8,D} {10,S} {19,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 C u0 p0 c0 {1,S} {11,T} +10 *2 C u1 p0 c0 {4,D} {6,S} +11 C u0 p0 c0 {9,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} + +C8H9-25 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,D} +2 *3 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {7,D} {8,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 *2 C u1 p0 c0 {1,D} {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C9H11-60 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,D} +3 *1 C u0 p0 c0 {2,S} {4,S} {9,D} +4 C u0 p0 c0 {3,S} {7,D} {13,S} +5 C u0 p0 c0 {8,D} {9,S} {14,S} +6 C u0 p0 c0 {2,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 C u0 p0 c0 {5,D} {19,S} {20,S} +9 *2 C u1 p0 c0 {3,D} {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +C12H11-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u0 p0 c0 {1,S} {8,S} {12,D} +3 C u0 p0 c0 {1,B} {6,B} {17,S} +4 C u0 p0 c0 {1,B} {7,B} {18,S} +5 C u0 p0 c0 {6,B} {7,B} {15,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {4,B} {5,B} {16,S} +8 C u0 p0 c0 {2,S} {10,D} {13,S} +9 C u0 p0 c0 {11,D} {12,S} {19,S} +10 C u0 p0 c0 {8,D} {20,S} {21,S} +11 C u0 p0 c0 {9,D} {22,S} {23,S} +12 *2 C u1 p0 c0 {2,D} {9,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} + +C6H4-2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {4,T} +4 *2 C u0 p0 c0 {3,T} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} + +C7H7-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 *2 C u1 p0 c0 {2,D} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} + +C8H9-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 *2 C u1 p0 c0 {3,D} {7,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-61 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +5 C u0 p0 c0 {4,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 *2 C u1 p0 c0 {4,D} {8,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-73 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {8,D} +6 C u0 p0 c0 {5,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 *2 C u1 p0 c0 {5,D} {9,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C9H9-33 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {16,S} {17,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 *2 C u1 p0 c0 {2,D} {8,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} + +C10H11-58 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {19,S} {20,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 *2 C u1 p0 c0 {3,D} {9,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} + +C11H13-59 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *1 C u0 p0 c0 {1,S} {6,S} {9,D} +5 C u0 p0 c0 {1,S} {7,D} {18,S} +6 C u0 p0 c0 {4,S} {8,D} {19,S} +7 C u0 p0 c0 {5,D} {22,S} {23,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 *2 C u1 p0 c0 {4,D} {10,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} + +C11H11-24 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,D} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {3,D} {18,S} {19,S} +7 C u0 p0 c0 {4,D} {20,S} {21,S} +8 C u0 p0 c0 {5,D} {16,S} {17,S} +9 *2 C u1 p0 c0 {2,D} {10,S} +10 C u0 p0 c0 {9,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {11,S} + +C12H13-47 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {10,D} +4 C u0 p0 c0 {1,S} {7,D} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {3,S} {9,D} {18,S} +7 C u0 p0 c0 {4,D} {21,S} {22,S} +8 C u0 p0 c0 {5,D} {23,S} {24,S} +9 C u0 p0 c0 {6,D} {19,S} {20,S} +10 *2 C u1 p0 c0 {3,D} {11,S} +11 C u0 p0 c0 {10,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {12,S} + +C13H11-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {6,S} {11,D} +4 C u0 p0 c0 {2,B} {8,B} {17,S} +5 C u0 p0 c0 {2,B} {9,B} {19,S} +6 C u0 p0 c0 {3,S} {10,D} {16,S} +7 C u0 p0 c0 {8,B} {9,B} {18,S} +8 C u0 p0 c0 {4,B} {7,B} {20,S} +9 C u0 p0 c0 {5,B} {7,B} {21,S} +10 C u0 p0 c0 {6,D} {22,S} {23,S} +11 *2 C u1 p0 c0 {3,D} {12,S} +12 C u0 p0 c0 {11,S} {13,T} +13 C u0 p0 c0 {12,T} {24,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {13,S} + +C14H13-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {7,S} {12,D} +5 C u0 p0 c0 {3,B} {10,B} {22,S} +6 C u0 p0 c0 {3,B} {8,B} {24,S} +7 C u0 p0 c0 {4,S} {11,D} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {20,S} +9 C u0 p0 c0 {8,B} {10,B} {21,S} +10 C u0 p0 c0 {5,B} {9,B} {23,S} +11 C u0 p0 c0 {7,D} {25,S} {26,S} +12 *2 C u1 p0 c0 {4,D} {13,S} +13 C u0 p0 c0 {12,S} {14,T} +14 C u0 p0 c0 {13,T} {27,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {14,S} + +C15H15-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {8,S} {13,D} +6 C u0 p0 c0 {4,B} {9,B} {26,S} +7 C u0 p0 c0 {4,B} {10,B} {27,S} +8 C u0 p0 c0 {5,S} {12,D} {22,S} +9 C u0 p0 c0 {6,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {8,D} {28,S} {29,S} +13 *2 C u1 p0 c0 {5,D} {14,S} +14 C u0 p0 c0 {13,S} {15,T} +15 C u0 p0 c0 {14,T} {30,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {6,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {15,S} + +C9H7-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {8,T} +6 *2 C u1 p0 c0 {2,D} {7,S} +7 C u0 p0 c0 {6,S} {9,T} +8 C u0 p0 c0 {5,T} {16,S} +9 C u0 p0 c0 {7,T} {15,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} + +C10H9-37 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +4 C u0 p0 c0 {3,S} {5,D} {15,S} +5 C u0 p0 c0 {4,D} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {9,T} +7 *2 C u1 p0 c0 {3,D} {8,S} +8 C u0 p0 c0 {7,S} {10,T} +9 C u0 p0 c0 {6,T} {19,S} +10 C u0 p0 c0 {8,T} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} + +C11H11-25 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {8,D} +5 C u0 p0 c0 {4,S} {6,D} {18,S} +6 C u0 p0 c0 {5,D} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {10,T} +8 *2 C u1 p0 c0 {4,D} {9,S} +9 C u0 p0 c0 {8,S} {11,T} +10 C u0 p0 c0 {7,T} {22,S} +11 C u0 p0 c0 {9,T} {21,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {10,S} + +C8H7-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *2 C u1 p0 c0 {1,D} {7,S} +7 C u0 p0 c0 {6,S} {8,T} +8 C u0 p0 c0 {7,T} {15,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} + +C9H9-34 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *1 C u0 p0 c0 {2,S} {4,S} {7,D} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {2,D} {16,S} {17,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 *2 C u1 p0 c0 {3,D} {8,S} +8 C u0 p0 c0 {7,S} {9,T} +9 C u0 p0 c0 {8,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} + +C12H9-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +3 C u0 p0 c0 {1,B} {7,B} {17,S} +4 C u0 p0 c0 {1,B} {6,B} {18,S} +5 C u0 p0 c0 {6,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {15,S} +7 C u0 p0 c0 {3,B} {5,B} {16,S} +8 C u0 p0 c0 {2,S} {9,D} {13,S} +9 C u0 p0 c0 {8,D} {19,S} {20,S} +10 *2 C u1 p0 c0 {2,D} {11,S} +11 C u0 p0 c0 {10,S} {12,T} +12 C u0 p0 c0 {11,T} {21,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {12,S} + +C5H5-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,T} +4 *2 C u1 p0 c0 {2,D} {9,S} +5 C u0 p0 c0 {3,T} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C6H7-18 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,T} +5 *2 C u1 p0 c0 {3,D} {12,S} +6 C u0 p0 c0 {4,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C7H9-63 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +5 C u0 p0 c0 {4,S} {7,T} +6 *2 C u1 p0 c0 {4,D} {15,S} +7 C u0 p0 c0 {5,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C8H11-59 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +6 C u0 p0 c0 {5,S} {8,T} +7 *2 C u1 p0 c0 {5,D} {18,S} +8 C u0 p0 c0 {6,T} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} + +C7H7-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {7,T} +6 *2 C u1 p0 c0 {2,D} {13,S} +7 C u0 p0 c0 {5,T} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C8H9-27 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {8,T} +7 *2 C u1 p0 c0 {3,D} {16,S} +8 C u0 p0 c0 {6,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C9H11-62 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {1,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {9,T} +8 *2 C u1 p0 c0 {4,D} {19,S} +9 C u0 p0 c0 {7,T} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C9H9-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,D} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {9,T} +8 *2 C u1 p0 c0 {2,D} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H11-59 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {8,S} {9,D} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {3,S} {10,T} +9 *2 C u1 p0 c0 {3,D} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C11H9-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {2,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 C u0 p0 c0 {3,S} {11,T} +10 *2 C u1 p0 c0 {3,D} {19,S} +11 C u0 p0 c0 {9,T} {20,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} + +C12H11-11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {10,S} {11,D} +5 C u0 p0 c0 {3,B} {9,B} {19,S} +6 C u0 p0 c0 {3,B} {8,B} {20,S} +7 C u0 p0 c0 {8,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 C u0 p0 c0 {5,B} {7,B} {21,S} +10 C u0 p0 c0 {4,S} {12,T} +11 *2 C u1 p0 c0 {4,D} {22,S} +12 C u0 p0 c0 {10,T} {23,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} + +C13H13-25 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {11,S} {12,D} +6 C u0 p0 c0 {4,B} {8,B} {23,S} +7 C u0 p0 c0 {4,B} {10,B} {24,S} +8 C u0 p0 c0 {6,B} {9,B} {20,S} +9 C u0 p0 c0 {8,B} {10,B} {21,S} +10 C u0 p0 c0 {7,B} {9,B} {22,S} +11 C u0 p0 c0 {5,S} {13,T} +12 *2 C u1 p0 c0 {5,D} {25,S} +13 C u0 p0 c0 {11,T} {26,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {13,S} + +C7H5-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,T} +4 C u0 p0 c0 {2,S} {7,T} +5 *2 C u1 p0 c0 {2,D} {10,S} +6 C u0 p0 c0 {3,T} {11,S} +7 C u0 p0 c0 {4,T} {12,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} + +C8H7-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {1,S} {7,T} +5 C u0 p0 c0 {3,S} {8,T} +6 *2 C u1 p0 c0 {3,D} {13,S} +7 C u0 p0 c0 {4,T} {14,S} +8 C u0 p0 c0 {5,T} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C9H9-36 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {1,S} {8,T} +6 C u0 p0 c0 {4,S} {9,T} +7 *2 C u1 p0 c0 {4,D} {16,S} +8 C u0 p0 c0 {5,T} {17,S} +9 C u0 p0 c0 {6,T} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C6H5-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,D} +2 *3 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,T} +5 *2 C u1 p0 c0 {1,D} {10,S} +6 C u0 p0 c0 {4,T} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C7H7-17 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u0 p0 c0 {2,S} {5,S} {6,D} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {7,T} +6 *2 C u1 p0 c0 {3,D} {13,S} +7 C u0 p0 c0 {5,T} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C10H7-9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {6,B} {14,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 *1 C u0 p0 c0 {1,S} {8,S} {9,D} +5 C u0 p0 c0 {6,B} {7,B} {12,S} +6 C u0 p0 c0 {2,B} {5,B} {11,S} +7 C u0 p0 c0 {3,B} {5,B} {13,S} +8 C u0 p0 c0 {4,S} {10,T} +9 *2 C u1 p0 c0 {4,D} {16,S} +10 C u0 p0 c0 {8,T} {17,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} + +C5H4-3 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 *1 C u0 p0 c0 {2,T} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {5,S} + +C6H7-19 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *2 C u1 p0 c0 {2,S} {3,D} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} + +C7H9-64 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {5,D} {6,S} +5 *2 C u1 p0 c0 {3,S} {4,D} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} + +C8H11-60 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 *1 C u0 p0 c0 {1,S} {6,D} {7,S} +6 *2 C u1 p0 c0 {4,S} {5,D} +7 C u0 p0 c0 {5,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} + +C9H13-73 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +6 *1 C u0 p0 c0 {1,S} {7,D} {8,S} +7 *2 C u1 p0 c0 {5,S} {6,D} +8 C u0 p0 c0 {6,S} {9,T} +9 C u0 p0 c0 {8,T} {22,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {9,S} + +C8H9-28 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 *2 C u1 p0 c0 {2,S} {3,D} +7 C u0 p0 c0 {3,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-63 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +4 *1 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 *2 C u1 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {4,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-74 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +5 *1 C u0 p0 c0 {1,S} {8,D} {9,S} +6 C u0 p0 c0 {1,S} {7,D} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 *2 C u1 p0 c0 {4,S} {5,D} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C10H11-60 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {8,D} {9,S} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 C u0 p0 c0 {1,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {4,D} {19,S} {20,S} +8 *2 C u1 p0 c0 {2,S} {3,D} +9 C u0 p0 c0 {3,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} + +C11H13-60 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {9,S} {15,S} {16,S} {17,S} +4 *1 C u0 p0 c0 {1,S} {9,D} {10,S} +5 C u0 p0 c0 {1,S} {8,D} {18,S} +6 C u0 p0 c0 {1,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 C u0 p0 c0 {5,D} {22,S} {23,S} +9 *2 C u1 p0 c0 {3,S} {4,D} +10 C u0 p0 c0 {4,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {11,S} + +C12H11-12 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {10,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {10,D} {11,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {8,B} {9,B} {19,S} +8 C u0 p0 c0 {5,B} {7,B} {21,S} +9 C u0 p0 c0 {6,B} {7,B} {22,S} +10 *2 C u1 p0 c0 {2,S} {4,D} +11 C u0 p0 c0 {4,S} {12,T} +12 C u0 p0 c0 {11,T} {23,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {12,S} + +C13H13-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {11,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {11,D} {12,S} +6 C u0 p0 c0 {4,B} {9,B} {23,S} +7 C u0 p0 c0 {4,B} {10,B} {24,S} +8 C u0 p0 c0 {9,B} {10,B} {21,S} +9 C u0 p0 c0 {6,B} {8,B} {22,S} +10 C u0 p0 c0 {7,B} {8,B} {25,S} +11 *2 C u1 p0 c0 {3,S} {5,D} +12 C u0 p0 c0 {5,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {13,S} + +C14H15-39 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +4 C u0 p0 c0 {12,S} {21,S} {22,S} {23,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 *1 C u0 p0 c0 {1,S} {12,D} {13,S} +7 C u0 p0 c0 {5,B} {11,B} {24,S} +8 C u0 p0 c0 {5,B} {9,B} {27,S} +9 C u0 p0 c0 {8,B} {10,B} {25,S} +10 C u0 p0 c0 {9,B} {11,B} {26,S} +11 C u0 p0 c0 {7,B} {10,B} {28,S} +12 *2 C u1 p0 c0 {4,S} {6,D} +13 C u0 p0 c0 {6,S} {14,T} +14 C u0 p0 c0 {13,T} {29,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {4,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {14,S} + +C8H7-11 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *2 C u1 p0 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {3,S} {8,T} +7 C u0 p0 c0 {5,T} {14,S} +8 C u0 p0 c0 {6,T} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C9H9-37 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 *1 C u0 p0 c0 {1,S} {5,D} {7,S} +5 *2 C u1 p0 c0 {3,S} {4,D} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {4,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H11-61 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +5 *1 C u0 p0 c0 {1,S} {6,D} {8,S} +6 *2 C u1 p0 c0 {4,S} {5,D} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {5,S} {10,T} +9 C u0 p0 c0 {7,T} {20,S} +10 C u0 p0 c0 {8,T} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C7H7-18 +multiplicity 2 +1 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {3,S} {5,D} {6,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 *2 C u1 p0 c0 {1,S} {2,D} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} + +C8H9-29 +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u0 p0 c0 {3,S} {6,D} {7,S} +5 C u0 p0 c0 {3,D} {15,S} {16,S} +6 *2 C u1 p0 c0 {2,S} {4,D} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C11H9-5 +multiplicity 2 +1 C u0 p0 c0 {9,S} {12,S} {13,S} {14,S} +2 *3 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {2,S} {9,D} {10,S} +4 C u0 p0 c0 {2,B} {7,B} {18,S} +5 C u0 p0 c0 {2,B} {8,B} {19,S} +6 C u0 p0 c0 {7,B} {8,B} {16,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {5,B} {6,B} {17,S} +9 *2 C u1 p0 c0 {1,S} {3,D} +10 C u0 p0 c0 {3,S} {11,T} +11 C u0 p0 c0 {10,T} {20,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {11,S} + +C6H4-3 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {4,T} +4 *1 C u0 p0 c0 {3,T} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} + +C7H7-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {4,D} {5,S} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 *2 C u1 p0 c0 {2,D} {3,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} + +C8H9-30 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {5,D} {6,S} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 *2 C u1 p0 c0 {3,D} {4,S} +7 C u0 p0 c0 {3,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-64 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *1 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u0 p0 c0 {6,D} {7,S} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 *2 C u1 p0 c0 {4,D} {5,S} +8 C u0 p0 c0 {4,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H13-75 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *1 C u0 p0 c0 {1,S} {8,D} {9,S} +6 C u0 p0 c0 {7,D} {8,S} {20,S} +7 C u0 p0 c0 {6,D} {21,S} {22,S} +8 *2 C u1 p0 c0 {5,D} {6,S} +9 C u0 p0 c0 {5,S} {10,T} +10 C u0 p0 c0 {9,T} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C9H9-38 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {7,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {6,D} {7,S} {13,S} +5 C u0 p0 c0 {3,D} {16,S} {17,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 *2 C u1 p0 c0 {2,D} {4,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} + +C10H11-62 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {8,D} {9,S} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {7,D} {8,S} {16,S} +6 C u0 p0 c0 {4,D} {19,S} {20,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 *2 C u1 p0 c0 {3,D} {5,S} +9 C u0 p0 c0 {3,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} + +C11H13-61 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *1 C u0 p0 c0 {1,S} {9,D} {10,S} +5 C u0 p0 c0 {1,S} {7,D} {18,S} +6 C u0 p0 c0 {8,D} {9,S} {19,S} +7 C u0 p0 c0 {5,D} {22,S} {23,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 *2 C u1 p0 c0 {4,D} {6,S} +10 C u0 p0 c0 {4,S} {11,T} +11 C u0 p0 c0 {10,T} {24,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {11,S} + +C11H11-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {9,D} {10,S} +3 C u0 p0 c0 {1,S} {7,D} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {8,D} {9,S} {15,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 C u0 p0 c0 {3,D} {20,S} {21,S} +8 C u0 p0 c0 {5,D} {16,S} {17,S} +9 *2 C u1 p0 c0 {2,D} {5,S} +10 C u0 p0 c0 {2,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {11,S} + +C12H13-48 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 *1 C u0 p0 c0 {1,S} {10,D} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {9,D} {10,S} {18,S} +7 C u0 p0 c0 {4,D} {21,S} {22,S} +8 C u0 p0 c0 {5,D} {23,S} {24,S} +9 C u0 p0 c0 {6,D} {19,S} {20,S} +10 *2 C u1 p0 c0 {3,D} {6,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {12,S} + +C13H11-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {11,D} {12,S} +4 C u0 p0 c0 {2,B} {8,B} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {18,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {6,B} {8,B} {19,S} +8 C u0 p0 c0 {4,B} {7,B} {20,S} +9 C u0 p0 c0 {10,D} {11,S} {21,S} +10 C u0 p0 c0 {9,D} {22,S} {23,S} +11 *2 C u1 p0 c0 {3,D} {9,S} +12 C u0 p0 c0 {3,S} {13,T} +13 C u0 p0 c0 {12,T} {24,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {13,S} + +C14H13-16 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {12,D} {13,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {3,B} {7,B} {21,S} +7 C u0 p0 c0 {6,B} {9,B} {20,S} +8 C u0 p0 c0 {5,B} {9,B} {22,S} +9 C u0 p0 c0 {7,B} {8,B} {23,S} +10 C u0 p0 c0 {11,D} {12,S} {24,S} +11 C u0 p0 c0 {10,D} {25,S} {26,S} +12 *2 C u1 p0 c0 {4,D} {10,S} +13 C u0 p0 c0 {4,S} {14,T} +14 C u0 p0 c0 {13,T} {27,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {14,S} + +C15H15-29 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {13,D} {14,S} +6 C u0 p0 c0 {4,B} {10,B} {23,S} +7 C u0 p0 c0 {4,B} {8,B} {26,S} +8 C u0 p0 c0 {7,B} {9,B} {22,S} +9 C u0 p0 c0 {8,B} {10,B} {24,S} +10 C u0 p0 c0 {6,B} {9,B} {25,S} +11 C u0 p0 c0 {12,D} {13,S} {27,S} +12 C u0 p0 c0 {11,D} {28,S} {29,S} +13 *2 C u1 p0 c0 {5,D} {11,S} +14 C u0 p0 c0 {5,S} {15,T} +15 C u0 p0 c0 {14,T} {30,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {15,S} + +C9H7-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {4,D} {5,S} {12,S} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 *2 C u1 p0 c0 {2,D} {3,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {6,T} {16,S} +9 C u0 p0 c0 {7,T} {15,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} + +C10H9-38 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {6,D} {8,S} +4 C u0 p0 c0 {5,D} {6,S} {15,S} +5 C u0 p0 c0 {4,D} {16,S} {17,S} +6 *2 C u1 p0 c0 {3,D} {4,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {3,S} {10,T} +9 C u0 p0 c0 {7,T} {19,S} +10 C u0 p0 c0 {8,T} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} + +C11H11-27 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {9,S} +5 C u0 p0 c0 {6,D} {8,S} {18,S} +6 C u0 p0 c0 {5,D} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {10,T} +8 *2 C u1 p0 c0 {4,D} {5,S} +9 C u0 p0 c0 {4,S} {11,T} +10 C u0 p0 c0 {7,T} {21,S} +11 C u0 p0 c0 {9,T} {22,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} + +C8H7-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {6,D} {7,S} +2 *3 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {5,D} {6,S} {10,S} +4 C u0 p0 c0 {2,D} {13,S} {14,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 *2 C u1 p0 c0 {1,D} {3,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {15,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} + +C9H9-39 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *1 C u0 p0 c0 {2,S} {7,D} {8,S} +4 C u0 p0 c0 {6,D} {7,S} {13,S} +5 C u0 p0 c0 {2,D} {16,S} {17,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 *2 C u1 p0 c0 {3,D} {4,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} + +C12H9-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u0 p0 c0 {1,S} {10,D} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {16,S} +4 C u0 p0 c0 {1,B} {7,B} {17,S} +5 C u0 p0 c0 {6,B} {7,B} {15,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {4,B} {5,B} {14,S} +8 C u0 p0 c0 {9,D} {10,S} {18,S} +9 C u0 p0 c0 {8,D} {19,S} {20,S} +10 *2 C u1 p0 c0 {2,D} {8,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {21,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {12,S} + +C6H2 +1 *1 C u0 p0 c0 {2,T} {3,S} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {7,S} +6 C u0 p0 c0 {4,T} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +C7H5-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u1 p0 c0 {2,D} {5,S} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {4,T} {11,S} +7 C u0 p0 c0 {5,T} {12,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} + +C8H7-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +4 *2 C u1 p0 c0 {3,D} {6,S} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {15,S} +8 C u0 p0 c0 {6,T} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} + +C9H9-40 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *1 C u0 p0 c0 {1,S} {5,D} {6,S} +5 *2 C u1 p0 c0 {4,D} {7,S} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {18,S} +9 C u0 p0 c0 {7,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +C10H11-63 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 *1 C u0 p0 c0 {1,S} {6,D} {7,S} +6 *2 C u1 p0 c0 {5,D} {8,S} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {21,S} +10 C u0 p0 c0 {8,T} {20,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C9H7-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 *2 C u1 p0 c0 {2,D} {7,S} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {15,S} +9 C u0 p0 c0 {7,T} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} + +C10H9-39 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {15,S} +5 C u0 p0 c0 {4,D} {16,S} {17,S} +6 *2 C u1 p0 c0 {3,D} {8,S} +7 C u0 p0 c0 {3,S} {9,T} +8 C u0 p0 c0 {6,S} {10,T} +9 C u0 p0 c0 {7,T} {18,S} +10 C u0 p0 c0 {8,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C11H11-28 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *1 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {6,D} {18,S} +6 C u0 p0 c0 {5,D} {19,S} {20,S} +7 *2 C u1 p0 c0 {4,D} {9,S} +8 C u0 p0 c0 {4,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {22,S} +11 C u0 p0 c0 {9,T} {21,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {10,S} + +C11H9-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {7,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {2,D} {9,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {8,T} {20,S} +11 C u0 p0 c0 {9,T} {19,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {10,S} + +C12H11-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 *1 C u0 p0 c0 {1,S} {8,D} {9,S} +4 C u0 p0 c0 {1,S} {7,D} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {18,S} {19,S} +7 C u0 p0 c0 {4,D} {20,S} {21,S} +8 *2 C u1 p0 c0 {3,D} {10,S} +9 C u0 p0 c0 {3,S} {11,T} +10 C u0 p0 c0 {8,S} {12,T} +11 C u0 p0 c0 {9,T} {23,S} +12 C u0 p0 c0 {10,T} {22,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {11,S} + +C13H9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {9,D} {10,S} +4 C u0 p0 c0 {2,B} {6,B} {16,S} +5 C u0 p0 c0 {2,B} {7,B} {18,S} +6 C u0 p0 c0 {4,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {19,S} +8 C u0 p0 c0 {6,B} {7,B} {20,S} +9 *2 C u1 p0 c0 {3,D} {11,S} +10 C u0 p0 c0 {3,S} {12,T} +11 C u0 p0 c0 {9,S} {13,T} +12 C u0 p0 c0 {10,T} {22,S} +13 C u0 p0 c0 {11,T} {21,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {12,S} + +C14H11 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {15,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {10,D} {11,S} +5 C u0 p0 c0 {3,B} {8,B} {21,S} +6 C u0 p0 c0 {3,B} {7,B} {22,S} +7 C u0 p0 c0 {6,B} {9,B} {19,S} +8 C u0 p0 c0 {5,B} {9,B} {20,S} +9 C u0 p0 c0 {7,B} {8,B} {23,S} +10 *2 C u1 p0 c0 {4,D} {12,S} +11 C u0 p0 c0 {4,S} {13,T} +12 C u0 p0 c0 {10,S} {14,T} +13 C u0 p0 c0 {11,T} {24,S} +14 C u0 p0 c0 {12,T} {25,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} + +C15H13-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *1 C u0 p0 c0 {1,S} {11,D} {12,S} +6 C u0 p0 c0 {4,B} {9,B} {23,S} +7 C u0 p0 c0 {4,B} {10,B} {24,S} +8 C u0 p0 c0 {9,B} {10,B} {22,S} +9 C u0 p0 c0 {6,B} {8,B} {25,S} +10 C u0 p0 c0 {7,B} {8,B} {26,S} +11 *2 C u1 p0 c0 {5,D} {13,S} +12 C u0 p0 c0 {5,S} {14,T} +13 C u0 p0 c0 {11,S} {15,T} +14 C u0 p0 c0 {12,T} {27,S} +15 C u0 p0 c0 {13,T} {28,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {14,S} +28 H u0 p0 c0 {15,S} + +C9H5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {1,S} {7,T} +4 *2 C u1 p0 c0 {2,D} {6,S} +5 C u0 p0 c0 {2,S} {8,T} +6 C u0 p0 c0 {4,S} {9,T} +7 C u0 p0 c0 {3,T} {14,S} +8 C u0 p0 c0 {5,T} {13,S} +9 C u0 p0 c0 {6,T} {12,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} + +C10H7-10 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {8,T} +5 *2 C u1 p0 c0 {3,D} {7,S} +6 C u0 p0 c0 {3,S} {9,T} +7 C u0 p0 c0 {5,S} {10,T} +8 C u0 p0 c0 {4,T} {15,S} +9 C u0 p0 c0 {6,T} {16,S} +10 C u0 p0 c0 {7,T} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} + +C11H9-7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 *1 C u0 p0 c0 {1,S} {6,D} {7,S} +5 C u0 p0 c0 {1,S} {9,T} +6 *2 C u1 p0 c0 {4,D} {8,S} +7 C u0 p0 c0 {4,S} {10,T} +8 C u0 p0 c0 {6,S} {11,T} +9 C u0 p0 c0 {5,T} {20,S} +10 C u0 p0 c0 {7,T} {18,S} +11 C u0 p0 c0 {8,T} {19,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {9,S} + +C8H5-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {10,S} {11,S} +4 *2 C u1 p0 c0 {1,D} {6,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {12,S} +8 C u0 p0 c0 {6,T} {13,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} + +C9H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {2,D} {13,S} {14,S} +5 *2 C u1 p0 c0 {3,D} {7,S} +6 C u0 p0 c0 {3,S} {8,T} +7 C u0 p0 c0 {5,S} {9,T} +8 C u0 p0 c0 {6,T} {15,S} +9 C u0 p0 c0 {7,T} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} + +C12H7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u0 p0 c0 {1,S} {8,D} {9,S} +3 C u0 p0 c0 {1,B} {7,B} {16,S} +4 C u0 p0 c0 {1,B} {6,B} {17,S} +5 C u0 p0 c0 {6,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 C u0 p0 c0 {3,B} {5,B} {14,S} +8 *2 C u1 p0 c0 {2,D} {10,S} +9 C u0 p0 c0 {2,S} {11,T} +10 C u0 p0 c0 {8,S} {12,T} +11 C u0 p0 c0 {9,T} {18,S} +12 C u0 p0 c0 {10,T} {19,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {12,S} + +C2H5-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H7-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C4H9-5 +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C4H7-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H9-15 +multiplicity 2 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H9-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C5H7-15 +multiplicity 2 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +C6H6-10 +1 *2 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u0 p0 c0 {1,D} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +C6H7-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +C6H4-4 +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {3,T} {9,S} +6 C u0 p0 c0 {4,T} {10,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +C6H5-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {10,S} +6 C u0 p0 c0 {4,T} {11,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C8H9-31 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *2 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {7,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {5,B} {6,B} {17,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H11-65 +multiplicity 2 +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *1 C u0 p0 c0 {3,S} {10,S} {14,S} {15,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {18,S} +7 C u0 p0 c0 {5,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {19,S} +9 C u0 p0 c0 {7,B} {8,B} {20,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C3H5-3 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {2,D} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H7-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H9-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C5H11-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} + +C5H9-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H11-53 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {7,D} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H7-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C6H9-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} + +C7H8-21 +1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {3,D} {4,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +C7H9-65 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C7H6-6 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {11,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {7,T} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 C u0 p0 c0 {4,T} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +C7H7-20 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {7,T} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 C u0 p0 c0 {4,T} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C10H13-76 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {10,B} {19,S} +7 C u0 p0 c0 {5,B} {8,B} {22,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {8,B} {10,B} {21,S} +10 C u0 p0 c0 {6,B} {9,B} {23,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C4H7-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H9-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 C u1 p0 c0 {1,S} {12,S} {13,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C5H11-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {16,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +C6H13-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} + +C6H11-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C8H13-61 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {8,D} {16,S} +6 C u0 p0 c0 {4,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C6H9-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C7H11-54 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} + +C8H10-5 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u0 p0 c0 {3,D} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} + +C8H11-61 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H8-7 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {8,T} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {15,S} +8 C u0 p0 c0 {5,T} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} + +C8H9-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {8,T} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 C u0 p0 c0 {5,T} {17,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C10H13-77 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {18,S} +6 C u0 p0 c0 {4,B} {10,B} {21,S} +7 C u0 p0 c0 {4,B} {9,B} {22,S} +8 C u0 p0 c0 {9,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {8,B} {20,S} +10 C u0 p0 c0 {6,B} {8,B} {23,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H15-78 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {22,S} +8 C u0 p0 c0 {6,B} {11,B} {24,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} + +C5H9-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,D} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {4,D} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C4H7-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H9-18 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-25 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H11-55 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C8H11-62 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {2,S} {7,D} {12,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {3,D} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C6H7-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +C7H9-66 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {6,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H8-8 +1 *2 C u0 p0 c0 {2,D} {3,S} {7,S} +2 *1 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} + +C8H9-33 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C8H6-3 +1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {5,T} {13,S} +8 C u0 p0 c0 {6,T} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} + +C8H7-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {7,T} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,T} {14,S} +8 C u0 p0 c0 {6,T} {15,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C10H11-64 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {5,B} {6,B} +3 *2 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {1,S} {10,D} {14,S} +5 C u0 p0 c0 {2,B} {9,B} {17,S} +6 C u0 p0 c0 {2,B} {8,B} {19,S} +7 C u0 p0 c0 {8,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {7,B} {16,S} +9 C u0 p0 c0 {5,B} {7,B} {18,S} +10 C u0 p0 c0 {4,D} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C11H13-62 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,B} {7,B} +5 C u0 p0 c0 {1,S} {11,D} {17,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {4,B} {10,B} {22,S} +8 C u0 p0 c0 {9,B} {10,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 C u0 p0 c0 {7,B} {8,B} {21,S} +11 C u0 p0 c0 {5,D} {23,S} {24,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C5H7-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 *2 C u1 p0 c0 {1,S} {4,D} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C5H9-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *2 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C6H11-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H11-56 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C8H13-62 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {4,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C9H13-74 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {3,S} {9,D} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 C u0 p0 c0 {6,D} {19,S} {20,S} +9 C u0 p0 c0 {5,D} {21,S} {22,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +C7H9-67 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-63 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +5 C u0 p0 c0 {1,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H10-13 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u0 p0 c0 {2,D} {5,S} {8,S} +4 C u0 p0 c0 {2,S} {7,D} {14,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} + +C9H11-66 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C9H8-15 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {8,T} +7 C u0 p0 c0 {3,S} {9,T} +8 C u0 p0 c0 {6,T} {16,S} +9 C u0 p0 c0 {7,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} + +C9H9-41 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {3,S} {8,T} +7 C u0 p0 c0 {3,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C11H13-63 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {6,B} {7,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +5 C u0 p0 c0 {1,S} {11,D} {17,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {3,B} {10,B} {20,S} +8 C u0 p0 c0 {9,B} {10,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {21,S} +10 C u0 p0 c0 {7,B} {8,B} {22,S} +11 C u0 p0 c0 {5,D} {23,S} {24,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C12H15-72 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {7,B} {8,B} +6 C u0 p0 c0 {1,S} {12,D} {20,S} +7 C u0 p0 c0 {5,B} {9,B} {23,S} +8 C u0 p0 c0 {5,B} {11,B} {24,S} +9 C u0 p0 c0 {7,B} {10,B} {21,S} +10 C u0 p0 c0 {9,B} {11,B} {22,S} +11 C u0 p0 c0 {8,B} {10,B} {25,S} +12 C u0 p0 c0 {6,D} {26,S} {27,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C6H9-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C6H9-41 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C7H11-57 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C8H13-63 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {8,D} {16,S} +6 C u0 p0 c0 {1,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} + +C8H11-64 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 C u0 p0 c0 {4,D} {16,S} {17,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +C9H13-75 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {6,S} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {4,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {17,S} {18,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C10H13-78 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {1,S} {7,D} {13,S} +5 C u0 p0 c0 {2,S} {10,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 C u0 p0 c0 {4,D} {16,S} {17,S} +8 C u0 p0 c0 {3,D} {20,S} {21,S} +9 C u0 p0 c0 {6,D} {18,S} {19,S} +10 C u0 p0 c0 {5,D} {22,S} {23,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {10,S} + +C8H9-34 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {6,D} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {2,D} {15,S} {16,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C9H11-67 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {8,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C10H10-18 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {8,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {12,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {3,D} {18,S} {19,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} + +C10H11-65 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {3,D} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {17,S} {18,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} + +C10H8-27 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {10,T} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 C u0 p0 c0 {7,T} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} + +C10H9-40 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {3,D} {16,S} {17,S} +7 C u0 p0 c0 {2,S} {10,T} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {18,S} +10 C u0 p0 c0 {7,T} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C12H13-49 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {13,S} +2 C u0 p0 c0 {3,S} {6,B} {7,B} +3 *2 C u1 p0 c0 {1,S} {2,S} {14,S} +4 C u0 p0 c0 {1,S} {11,D} {15,S} +5 C u0 p0 c0 {1,S} {12,D} {16,S} +6 C u0 p0 c0 {2,B} {8,B} {20,S} +7 C u0 p0 c0 {2,B} {10,B} {21,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {8,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 C u0 p0 c0 {4,D} {22,S} {23,S} +12 C u0 p0 c0 {5,D} {24,S} {25,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} + +C13H15-70 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {14,S} +2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {7,B} {8,B} +5 C u0 p0 c0 {1,S} {13,D} {18,S} +6 C u0 p0 c0 {1,S} {12,D} {19,S} +7 C u0 p0 c0 {4,B} {11,B} {21,S} +8 C u0 p0 c0 {4,B} {9,B} {24,S} +9 C u0 p0 c0 {8,B} {10,B} {20,S} +10 C u0 p0 c0 {9,B} {11,B} {22,S} +11 C u0 p0 c0 {7,B} {10,B} {23,S} +12 C u0 p0 c0 {6,D} {25,S} {26,S} +13 C u0 p0 c0 {5,D} {27,S} {28,S} +14 *3 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C7H9-68 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {7,D} {15,S} {16,S} +7 *2 C u1 p0 c0 {1,S} {6,D} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C5H7-18 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C6H9-42 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} + +C6H7-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +C7H9-69 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H9-35 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C6H5-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {11,S} +6 C u0 p0 c0 {4,T} {10,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} + +C7H7-21 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {4,T} {13,S} +7 C u0 p0 c0 {5,T} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C8H6-4 +1 *2 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *1 C u0 p0 c0 {1,D} {6,S} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {3,S} {8,T} +7 C u0 p0 c0 {5,T} {13,S} +8 C u0 p0 c0 {6,T} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} + +C8H7-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,T} {15,S} +8 C u0 p0 c0 {6,T} {14,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} + +C8H4 +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {7,T} +4 C u0 p0 c0 {1,S} {8,T} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {10,S} +7 C u0 p0 c0 {3,T} {11,S} +8 C u0 p0 c0 {4,T} {12,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} + +C8H5-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,T} +4 C u0 p0 c0 {2,S} {7,T} +5 C u0 p0 c0 {2,S} {8,T} +6 C u0 p0 c0 {3,T} {11,S} +7 C u0 p0 c0 {4,T} {12,S} +8 C u0 p0 c0 {5,T} {13,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} + +C11H11-29 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {10,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {18,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {21,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} + +C5H5-5 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,D} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,T} +5 C u0 p0 c0 {4,T} {10,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} + +C5H7-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C6H9-43 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C7H11-58 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {18,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} + +C7H9-70 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H11-65 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C9H11-68 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {5,D} {18,S} {19,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C7H7-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {4,T} {13,S} +7 C u0 p0 c0 {5,T} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C8H9-36 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {16,S} +8 C u0 p0 c0 {6,T} {17,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C9H8-16 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {6,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {3,S} {9,T} +8 C u0 p0 c0 {6,T} {16,S} +9 C u0 p0 c0 {7,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} + +C9H9-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {3,S} {9,T} +8 C u0 p0 c0 {6,T} {17,S} +9 C u0 p0 c0 {7,T} {18,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H6 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {7,T} +5 C u0 p0 c0 {3,S} {9,T} +6 C u0 p0 c0 {3,S} {8,T} +7 C u0 p0 c0 {4,T} {13,S} +8 C u0 p0 c0 {6,T} {14,S} +9 C u0 p0 c0 {5,T} {15,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} + +C9H7-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,T} +5 C u0 p0 c0 {3,S} {9,T} +6 C u0 p0 c0 {3,S} {8,T} +7 C u0 p0 c0 {4,T} {14,S} +8 C u0 p0 c0 {6,T} {15,S} +9 C u0 p0 c0 {5,T} {16,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} + +C11H11-30 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {16,S} +5 C u0 p0 c0 {3,B} {9,B} {17,S} +6 C u0 p0 c0 {3,B} {8,B} {18,S} +7 C u0 p0 c0 {8,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {7,B} {20,S} +9 C u0 p0 c0 {5,B} {7,B} {21,S} +10 C u0 p0 c0 {1,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {11,S} + +C12H13-50 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {22,S} +8 C u0 p0 c0 {7,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {10,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {12,S} + +C6H7-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,D} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} + +C6H6-11 +1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *2 C u0 p0 c0 {1,D} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} + +C6H7-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +C7H8-22 +1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {3,D} {4,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +C7H9-71 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +C8H10-6 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {5,S} {7,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 C u0 p0 c0 {4,S} {8,T} +8 C u0 p0 c0 {7,T} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} + +C8H11-66 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {19,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} + +C8H8-9 +1 *1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} + +C8H9-37 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {15,S} {16,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + +C9H10-14 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {5,S} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} +8 C u0 p0 c0 {3,S} {9,T} +9 C u0 p0 c0 {8,T} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} + +C9H11-69 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {18,S} {19,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {20,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} + +C10H10-19 +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {13,S} +5 C u0 p0 c0 {2,S} {8,D} {12,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 C u0 p0 c0 {4,D} {16,S} {17,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} + +C10H11-66 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {13,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {3,D} {19,S} {20,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 C u0 p0 c0 {5,D} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} + +C8H6-5 +1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *2 C u0 p0 c0 {1,D} {6,S} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {3,S} {8,T} +7 C u0 p0 c0 {5,T} {13,S} +8 C u0 p0 c0 {6,T} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} + +C8H7-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {11,S} +4 C u0 p0 c0 {2,D} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {3,S} {8,T} +7 C u0 p0 c0 {5,T} {14,S} +8 C u0 p0 c0 {6,T} {15,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C9H8-17 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 *1 C u0 p0 c0 {2,D} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {3,S} {9,T} +8 C u0 p0 c0 {6,T} {16,S} +9 C u0 p0 c0 {7,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} + +C9H9-43 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {8,T} +7 C u0 p0 c0 {3,S} {9,T} +8 C u0 p0 c0 {6,T} {18,S} +9 C u0 p0 c0 {7,T} {17,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +C10H8-28 +1 *2 C u0 p0 c0 {2,D} {3,S} {7,S} +2 *1 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {10,T} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 C u0 p0 c0 {7,T} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} + +C10H9-41 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,T} {18,S} +10 C u0 p0 c0 {8,T} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H6-7 +1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {9,T} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {2,S} {10,T} +8 C u0 p0 c0 {6,T} {14,S} +9 C u0 p0 c0 {5,T} {15,S} +10 C u0 p0 c0 {7,T} {16,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} + +C10H7-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {8,T} +6 C u0 p0 c0 {2,S} {9,T} +7 C u0 p0 c0 {2,S} {10,T} +8 C u0 p0 c0 {5,T} {16,S} +9 C u0 p0 c0 {6,T} {15,S} +10 C u0 p0 c0 {7,T} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {10,S} + +C12H10 +1 C u0 p0 c0 {3,S} {4,B} {5,B} +2 *1 C u0 p0 c0 {3,D} {9,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {13,S} +4 C u0 p0 c0 {1,B} {6,B} {15,S} +5 C u0 p0 c0 {1,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {17,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 C u0 p0 c0 {5,B} {7,B} {19,S} +9 C u0 p0 c0 {2,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {22,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {12,S} + +C12H11-14 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {11,S} {13,S} +2 C u0 p0 c0 {3,S} {5,B} {6,B} +3 *2 C u1 p0 c0 {1,S} {2,S} {14,S} +4 C u0 p0 c0 {1,S} {10,D} {15,S} +5 C u0 p0 c0 {2,B} {7,B} {16,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 C u0 p0 c0 {4,D} {21,S} {22,S} +11 C u0 p0 c0 {1,S} {12,T} +12 C u0 p0 c0 {11,T} {23,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {12,S} + +C13H12 +1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {2,D} {10,S} {12,S} +5 C u0 p0 c0 {3,B} {9,B} {17,S} +6 C u0 p0 c0 {3,B} {8,B} {19,S} +7 C u0 p0 c0 {8,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {7,B} {20,S} +9 C u0 p0 c0 {5,B} {7,B} {22,S} +10 C u0 p0 c0 {4,S} {11,D} {21,S} +11 C u0 p0 c0 {10,D} {23,S} {24,S} +12 C u0 p0 c0 {4,S} {13,T} +13 C u0 p0 c0 {12,T} {25,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {13,S} + +C13H13-27 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {5,S} {12,S} {14,S} +2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {6,B} {7,B} +5 C u0 p0 c0 {1,S} {11,D} {18,S} +6 C u0 p0 c0 {4,B} {10,B} {19,S} +7 C u0 p0 c0 {4,B} {9,B} {21,S} +8 C u0 p0 c0 {9,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {8,B} {22,S} +10 C u0 p0 c0 {6,B} {8,B} {23,S} +11 C u0 p0 c0 {5,D} {24,S} {25,S} +12 C u0 p0 c0 {1,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 *3 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C7H6-7 +1 *1 C u0 p0 c0 {2,S} {5,D} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,D} {4,D} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} + +C7H7-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {10,S} {11,S} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 *2 C u1 p0 c0 {1,S} {4,D} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} + +C6H4-5 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {3,T} {9,S} +6 C u0 p0 c0 {4,T} {10,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +C6H5-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {3,T} {10,S} +6 C u0 p0 c0 {4,T} {11,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +C7H6-8 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {11,S} +3 *1 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,T} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {4,T} {12,S} +7 C u0 p0 c0 {5,T} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +C7H7-24 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {4,T} {13,S} +7 C u0 p0 c0 {5,T} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C8H8-10 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {8,T} +6 C u0 p0 c0 {4,S} {7,T} +7 C u0 p0 c0 {6,T} {15,S} +8 C u0 p0 c0 {5,T} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} + +C8H9-38 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {8,T} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {16,S} +8 C u0 p0 c0 {5,T} {17,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C8H6-6 +1 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {8,T} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {13,S} +8 C u0 p0 c0 {5,T} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} + +C8H7-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {8,T} +6 C u0 p0 c0 {1,S} {7,T} +7 C u0 p0 c0 {6,T} {14,S} +8 C u0 p0 c0 {5,T} {15,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C9H8-18 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {9,T} +7 C u0 p0 c0 {3,S} {8,T} +8 C u0 p0 c0 {7,T} {16,S} +9 C u0 p0 c0 {6,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} + +C9H9-44 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {9,T} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {17,S} +9 C u0 p0 c0 {6,T} {18,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H8-29 +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,T} {17,S} +10 C u0 p0 c0 {8,T} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} + +C10H9-42 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {7,T} {18,S} +10 C u0 p0 c0 {8,T} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C8H4-2 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {7,T} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {2,S} {8,T} +6 C u0 p0 c0 {4,T} {10,S} +7 C u0 p0 c0 {3,T} {11,S} +8 C u0 p0 c0 {5,T} {12,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} + +C8H5-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {7,T} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {2,S} {8,T} +6 C u0 p0 c0 {4,T} {11,S} +7 C u0 p0 c0 {3,T} {12,S} +8 C u0 p0 c0 {5,T} {13,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} + +C9H6-2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {8,T} +5 C u0 p0 c0 {3,S} {9,T} +6 C u0 p0 c0 {3,S} {7,T} +7 C u0 p0 c0 {6,T} {13,S} +8 C u0 p0 c0 {4,T} {14,S} +9 C u0 p0 c0 {5,T} {15,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} + +C9H7-7 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {6,S} +4 C u0 p0 c0 {1,S} {8,T} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {3,S} {9,T} +7 C u0 p0 c0 {5,T} {14,S} +8 C u0 p0 c0 {4,T} {16,S} +9 C u0 p0 c0 {6,T} {15,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} + +C10H6-8 +1 *2 C u0 p0 c0 {2,D} {3,S} {5,S} +2 *1 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {8,T} +6 C u0 p0 c0 {2,S} {9,T} +7 C u0 p0 c0 {2,S} {10,T} +8 C u0 p0 c0 {5,T} {14,S} +9 C u0 p0 c0 {6,T} {15,S} +10 C u0 p0 c0 {7,T} {16,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} + +C10H7-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {8,T} +6 C u0 p0 c0 {1,S} {9,T} +7 C u0 p0 c0 {2,S} {10,T} +8 C u0 p0 c0 {5,T} {16,S} +9 C u0 p0 c0 {6,T} {17,S} +10 C u0 p0 c0 {7,T} {15,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} + +C10H4 +1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {8,T} +4 C u0 p0 c0 {1,S} {9,T} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {2,S} {10,T} +7 C u0 p0 c0 {5,T} {11,S} +8 C u0 p0 c0 {3,T} {12,S} +9 C u0 p0 c0 {4,T} {13,S} +10 C u0 p0 c0 {6,T} {14,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {10,S} + +C10H5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,T} +4 C u0 p0 c0 {1,S} {8,T} +5 C u0 p0 c0 {2,S} {10,T} +6 C u0 p0 c0 {2,S} {9,T} +7 C u0 p0 c0 {3,T} {13,S} +8 C u0 p0 c0 {4,T} {15,S} +9 C u0 p0 c0 {6,T} {12,S} +10 C u0 p0 c0 {5,T} {14,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} + +C12H8 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {14,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 *2 C u0 p0 c0 {1,S} {7,D} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {3,B} {8,B} {17,S} +7 *1 C u0 p0 c0 {4,D} {9,S} {10,S} +8 C u0 p0 c0 {5,B} {6,B} {18,S} +9 C u0 p0 c0 {7,S} {11,T} +10 C u0 p0 c0 {7,S} {12,T} +11 C u0 p0 c0 {9,T} {19,S} +12 C u0 p0 c0 {10,T} {20,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} + +C12H9-4 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {13,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *2 C u1 p0 c0 {1,S} {2,S} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {6,B} {7,B} {19,S} +9 C u0 p0 c0 {1,S} {11,T} +10 C u0 p0 c0 {1,S} {12,T} +11 C u0 p0 c0 {9,T} {20,S} +12 C u0 p0 c0 {10,T} {21,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} + +C13H10 +1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {3,B} {9,B} {21,S} +7 C u0 p0 c0 {8,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {19,S} +9 C u0 p0 c0 {6,B} {7,B} {20,S} +10 C u0 p0 c0 {4,S} {12,T} +11 C u0 p0 c0 {4,S} {13,T} +12 C u0 p0 c0 {10,T} {22,S} +13 C u0 p0 c0 {11,T} {23,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} + +C13H11-8 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {10,S} {11,S} {14,S} +2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {9,B} {22,S} +7 C u0 p0 c0 {8,B} {9,B} {18,S} +8 C u0 p0 c0 {5,B} {7,B} {20,S} +9 C u0 p0 c0 {6,B} {7,B} {21,S} +10 C u0 p0 c0 {1,S} {12,T} +11 C u0 p0 c0 {1,S} {13,T} +12 C u0 p0 c0 {10,T} {23,S} +13 C u0 p0 c0 {11,T} {24,S} +14 *3 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} + +C7H4 +1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {4,T} {10,S} +7 C u0 p0 c0 {5,T} {11,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +C7H5-4 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {3,D} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {4,T} {11,S} +7 C u0 p0 c0 {5,T} {12,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} + +C8H9-39 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *2 C u1 p0 c0 {1,S} {16,S} {17,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +C10H13-79 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {22,S} +8 C u0 p0 c0 {7,B} {10,B} {19,S} +9 C u0 p0 c0 {6,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {10,S} + +C11H13-64 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {9,B} {18,S} +6 C u0 p0 c0 {4,B} {10,B} {21,S} +7 C u0 p0 c0 {3,S} {11,D} {17,S} +8 C u0 p0 c0 {9,B} {10,B} {19,S} +9 C u0 p0 c0 {5,B} {8,B} {20,S} +10 C u0 p0 c0 {6,B} {8,B} {22,S} +11 C u0 p0 c0 {7,D} {23,S} {24,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C12H13-51 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {9,B} {15,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {2,S} {11,D} {17,S} +7 C u0 p0 c0 {2,S} {12,D} {20,S} +8 C u0 p0 c0 {5,B} {10,B} {16,S} +9 C u0 p0 c0 {4,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 C u0 p0 c0 {6,D} {22,S} {23,S} +12 C u0 p0 c0 {7,D} {24,S} {25,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {12,S} + +C11H11-31 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +5 C u0 p0 c0 {3,B} {7,B} {18,S} +6 C u0 p0 c0 {3,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 C u0 p0 c0 {4,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} + +C12H10-2 +1 C u0 p0 c0 {3,S} {4,B} {5,B} +2 *2 C u0 p0 c0 {3,D} {9,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {13,S} +4 C u0 p0 c0 {1,B} {8,B} {17,S} +5 C u0 p0 c0 {1,B} {6,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {4,B} {7,B} {18,S} +9 C u0 p0 c0 {2,S} {10,D} {15,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 C u0 p0 c0 {2,S} {12,T} +12 C u0 p0 c0 {11,T} {22,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {12,S} + +C12H11-15 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *2 C u1 p0 c0 {1,S} {9,S} {11,S} +4 C u0 p0 c0 {2,B} {8,B} {18,S} +5 C u0 p0 c0 {2,B} {6,B} {20,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {4,B} {7,B} {19,S} +9 C u0 p0 c0 {3,S} {10,D} {16,S} +10 C u0 p0 c0 {9,D} {21,S} {22,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {23,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {12,S} + +C12H8-2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {7,B} {14,S} +3 C u0 p0 c0 {1,B} {8,B} {16,S} +4 *1 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {7,B} {8,B} {15,S} +6 *2 C u0 p0 c0 {4,D} {9,S} {10,S} +7 C u0 p0 c0 {2,B} {5,B} {17,S} +8 C u0 p0 c0 {3,B} {5,B} {18,S} +9 C u0 p0 c0 {6,S} {12,T} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {19,S} +12 C u0 p0 c0 {9,T} {20,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} + +C12H9-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {7,B} {8,B} {16,S} +7 C u0 p0 c0 {4,B} {6,B} {18,S} +8 C u0 p0 c0 {5,B} {6,B} {19,S} +9 C u0 p0 c0 {3,S} {12,T} +10 C u0 p0 c0 {3,S} {11,T} +11 C u0 p0 c0 {10,T} {20,S} +12 C u0 p0 c0 {9,T} {21,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} + +C14H13-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {4,S} {7,B} {8,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {17,S} +5 C u0 p0 c0 {2,B} {9,B} {21,S} +6 C u0 p0 c0 {2,B} {13,B} {22,S} +7 C u0 p0 c0 {3,B} {14,B} {25,S} +8 C u0 p0 c0 {3,B} {10,B} {26,S} +9 C u0 p0 c0 {5,B} {12,B} {18,S} +10 C u0 p0 c0 {8,B} {11,B} {19,S} +11 C u0 p0 c0 {10,B} {14,B} {20,S} +12 C u0 p0 c0 {9,B} {13,B} {23,S} +13 C u0 p0 c0 {6,B} {12,B} {24,S} +14 C u0 p0 c0 {7,B} {11,B} {27,S} +15 *3 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {14,S} + +C15H15-30 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {16,S} {17,S} +2 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 C u0 p0 c0 {3,S} {8,B} {9,B} +6 C u0 p0 c0 {4,B} {11,B} {25,S} +7 C u0 p0 c0 {4,B} {10,B} {30,S} +8 C u0 p0 c0 {5,B} {12,B} {24,S} +9 C u0 p0 c0 {5,B} {15,B} {27,S} +10 C u0 p0 c0 {7,B} {13,B} {21,S} +11 C u0 p0 c0 {6,B} {13,B} {22,S} +12 C u0 p0 c0 {8,B} {14,B} {23,S} +13 C u0 p0 c0 {10,B} {11,B} {26,S} +14 C u0 p0 c0 {12,B} {15,B} {28,S} +15 C u0 p0 c0 {9,B} {14,B} {29,S} +16 *3 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {15,S} +30 H u0 p0 c0 {7,S} + +C10H13-80 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {18,S} +6 C u0 p0 c0 {4,B} {9,B} {19,S} +7 C u0 p0 c0 {4,B} {8,B} {21,S} +8 C u0 p0 c0 {7,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {10,B} {22,S} +10 C u0 p0 c0 {8,B} {9,B} {23,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} + +C11H15-79 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {11,B} {22,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {10,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {9,B} {24,S} +11 C u0 p0 c0 {7,B} {9,B} {26,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {11,S} + +C11H13-65 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {10,S} {16,S} +5 C u0 p0 c0 {3,B} {9,B} {18,S} +6 C u0 p0 c0 {3,B} {7,B} {20,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {21,S} +9 C u0 p0 c0 {5,B} {8,B} {22,S} +10 C u0 p0 c0 {4,S} {11,D} {19,S} +11 C u0 p0 c0 {10,D} {23,S} {24,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C12H15-73 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {5,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {10,B} {23,S} +8 C u0 p0 c0 {4,S} {12,D} {20,S} +9 C u0 p0 c0 {6,B} {11,B} {22,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} +11 C u0 p0 c0 {9,B} {10,B} {25,S} +12 C u0 p0 c0 {8,D} {26,S} {27,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {12,S} + +C13H15-71 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {11,B} {20,S} +6 C u0 p0 c0 {4,B} {9,B} {21,S} +7 C u0 p0 c0 {3,S} {12,D} {19,S} +8 C u0 p0 c0 {3,S} {13,D} {24,S} +9 C u0 p0 c0 {6,B} {10,B} {18,S} +10 C u0 p0 c0 {9,B} {11,B} {22,S} +11 C u0 p0 c0 {5,B} {10,B} {23,S} +12 C u0 p0 c0 {7,D} {25,S} {26,S} +13 C u0 p0 c0 {8,D} {27,S} {28,S} +14 *3 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {13,S} + +C11H11-32 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {9,B} {17,S} +5 C u0 p0 c0 {3,B} {7,B} {20,S} +6 *2 C u1 p0 c0 {1,S} {10,S} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {4,B} {8,B} {19,S} +10 C u0 p0 c0 {6,S} {11,T} +11 C u0 p0 c0 {10,T} {22,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {11,S} + +C12H13-52 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +6 C u0 p0 c0 {4,B} {8,B} {21,S} +7 C u0 p0 c0 {4,B} {10,B} {24,S} +8 C u0 p0 c0 {6,B} {9,B} {20,S} +9 C u0 p0 c0 {8,B} {10,B} {22,S} +10 C u0 p0 c0 {7,B} {9,B} {23,S} +11 C u0 p0 c0 {5,S} {12,T} +12 C u0 p0 c0 {11,T} {25,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {12,S} + +C13H12-2 +1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 *2 C u0 p0 c0 {2,D} {10,S} {12,S} +5 C u0 p0 c0 {3,B} {9,B} {17,S} +6 C u0 p0 c0 {3,B} {8,B} {22,S} +7 C u0 p0 c0 {8,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {7,B} {20,S} +9 C u0 p0 c0 {5,B} {7,B} {21,S} +10 C u0 p0 c0 {4,S} {11,D} {19,S} +11 C u0 p0 c0 {10,D} {23,S} {24,S} +12 C u0 p0 c0 {4,S} {13,T} +13 C u0 p0 c0 {12,T} {25,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {13,S} + +C13H13-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {10,S} {12,S} +5 C u0 p0 c0 {3,B} {9,B} {18,S} +6 C u0 p0 c0 {3,B} {8,B} {23,S} +7 C u0 p0 c0 {8,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {7,B} {21,S} +9 C u0 p0 c0 {5,B} {7,B} {22,S} +10 C u0 p0 c0 {4,S} {11,D} {20,S} +11 C u0 p0 c0 {10,D} {24,S} {25,S} +12 C u0 p0 c0 {4,S} {13,T} +13 C u0 p0 c0 {12,T} {26,S} +14 *3 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {13,S} + +C13H10-2 +1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 *2 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,B} {8,B} {17,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {8,B} {9,B} {19,S} +8 C u0 p0 c0 {5,B} {7,B} {20,S} +9 C u0 p0 c0 {6,B} {7,B} {21,S} +10 C u0 p0 c0 {4,S} {13,T} +11 C u0 p0 c0 {4,S} {12,T} +12 C u0 p0 c0 {11,T} {22,S} +13 C u0 p0 c0 {10,T} {23,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} + +C13H11-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {3,B} {9,B} {19,S} +7 C u0 p0 c0 {8,B} {9,B} {20,S} +8 C u0 p0 c0 {5,B} {7,B} {21,S} +9 C u0 p0 c0 {6,B} {7,B} {22,S} +10 C u0 p0 c0 {4,S} {13,T} +11 C u0 p0 c0 {4,S} {12,T} +12 C u0 p0 c0 {11,T} {23,S} +13 C u0 p0 c0 {10,T} {24,S} +14 *3 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} + +C15H15-31 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +2 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +3 C u0 p0 c0 {1,S} {6,B} {7,B} +4 C u0 p0 c0 {5,S} {8,B} {9,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {20,S} +6 C u0 p0 c0 {3,B} {15,B} {24,S} +7 C u0 p0 c0 {3,B} {14,B} {27,S} +8 C u0 p0 c0 {4,B} {13,B} {21,S} +9 C u0 p0 c0 {4,B} {10,B} {22,S} +10 C u0 p0 c0 {9,B} {11,B} {23,S} +11 C u0 p0 c0 {10,B} {13,B} {25,S} +12 C u0 p0 c0 {14,B} {15,B} {26,S} +13 C u0 p0 c0 {8,B} {11,B} {28,S} +14 C u0 p0 c0 {7,B} {12,B} {29,S} +15 C u0 p0 c0 {6,B} {12,B} {30,S} +16 *3 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {7,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {14,S} +30 H u0 p0 c0 {15,S} + +C16H17-38 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {17,S} +2 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +3 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {1,S} {7,B} {8,B} +6 C u0 p0 c0 {4,S} {9,B} {10,B} +7 C u0 p0 c0 {5,B} {11,B} {24,S} +8 C u0 p0 c0 {5,B} {15,B} {27,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {6,B} {13,B} {30,S} +11 C u0 p0 c0 {7,B} {14,B} {25,S} +12 C u0 p0 c0 {9,B} {16,B} {26,S} +13 C u0 p0 c0 {10,B} {16,B} {28,S} +14 C u0 p0 c0 {11,B} {15,B} {31,S} +15 C u0 p0 c0 {8,B} {14,B} {32,S} +16 C u0 p0 c0 {12,B} {13,B} {33,S} +17 *3 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {3,S} +23 H u0 p0 c0 {3,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {13,S} +29 H u0 p0 c0 {9,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {14,S} +32 H u0 p0 c0 {15,S} +33 H u0 p0 c0 {16,S} + +C10H11-67 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {7,B} {8,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u0 p0 c0 {5,B} {6,B} {18,S} +9 C u0 p0 c0 {10,D} {20,S} {21,S} +10 *2 C u1 p0 c0 {1,S} {9,D} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C2H3-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u1 p0 c0 {1,D} {5,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C3H5-4 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H5-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C4H7-12 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *2 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} + +C5H7-20 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {4,D} {5,S} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *2 C u1 p0 c0 {2,D} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C5H5-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u1 p0 c0 {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} + +C5H7-21 +multiplicity 2 +1 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,D} {9,S} +3 *1 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 *2 C u1 p0 c0 {1,S} {3,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C6H7-25 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {7,S} +2 *1 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {6,S} {9,S} +4 C u0 p0 c0 {1,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 *2 C u1 p0 c0 {2,D} {3,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C6H5-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {9,S} {10,S} +4 *2 C u1 p0 c0 {2,D} {5,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {11,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} + +C5H5-7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {3,D} {4,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,D} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} + +C6H5-8 +multiplicity 2 +1 C u0 p0 c0 {3,D} {4,S} {7,S} +2 *1 C u0 p0 c0 {4,D} {5,S} {8,S} +3 C u0 p0 c0 {1,D} {9,S} {10,S} +4 *2 C u1 p0 c0 {1,S} {2,D} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {11,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} + +C6H3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 *2 C u1 p0 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {8,S} +6 C u0 p0 c0 {4,T} {9,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} + +C3H5-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C4H7-13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H9-20 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 *1 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CH2S +1 *2 S u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH3S +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H5S +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H7S +multiplicity 2 +1 *2 S u1 p2 c0 {3,S} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H9S +multiplicity 2 +1 *2 S u1 p2 c0 {3,S} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H11S +multiplicity 2 +1 *2 S u1 p2 c0 {3,S} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +HS +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3S2 +multiplicity 2 +1 *3 S u0 p2 c0 {3,S} {6,S} +2 *2 S u1 p2 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} + +CH3S-2 +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H5S2 +multiplicity 2 +1 *3 S u0 p2 c0 {3,S} {4,S} +2 *2 S u1 p2 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +HS2 +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3S3 +multiplicity 2 +1 *3 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {7,S} +3 *2 S u1 p2 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +C2H4S +1 *2 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C3H7S-2 +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C3H6S +1 *2 S u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H9S-2 +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CH2S-2 +1 *1 S u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH3S-3 +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} + +C2H5S-2 +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H7S-3 +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u1 p0 c0 {1,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H9S-3 +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {1,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H11S-2 +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u1 p0 c0 {1,S} {16,S} {17,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +CH3S2-2 +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u0 p2 c0 {1,S} {6,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +C2H5S2-2 +multiplicity 2 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CH3S3-2 +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *3 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {7,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} + +C2H4S-2 +1 *1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C3H7S-4 +multiplicity 2 +1 *1 S u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C3H6S-2 +1 *1 S u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H9S-4 +multiplicity 2 +1 *1 S u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +4 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C3H4S +1 *1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C4H7S +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {9,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C4H6S +1 *1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C5H9S +multiplicity 2 +1 *1 S u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C2H5S-3 +multiplicity 2 +1 *3 S u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C3H7S-5 +multiplicity 2 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 *2 C u1 p0 c0 {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C2H5S2-3 +multiplicity 2 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u1 p0 c0 {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C3H7O +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 *2 C u1 p0 c0 {2,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H9O +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {2,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H11O +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {16,S} {17,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +CH3O-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C3H7O-2 +multiplicity 2 +1 O u0 p2 c0 {3,S} {11,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C2H5O +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CH3O-3 +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H5O-2 +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CHO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *3 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +C2H3O2 +multiplicity 2 +1 *2 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *3 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C2H3O-4 +multiplicity 2 +1 *3 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C3H5O2 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {4,S} +2 *2 O u1 p2 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C3H7O-3 +multiplicity 2 +1 *2 O u1 p2 c0 {3,S} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C3H6O +1 *2 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H9O-2 +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 *3 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +C4H3-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *3 C u0 p0 c0 {1,S} {4,T} +3 *2 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +C2H3O-5 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C3H5O-8 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {8,S} +4 *2 C u1 p0 c0 {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C5H7-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,D} {8,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 C u0 p0 c0 {2,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C5H5-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 *2 C u1 p0 c0 {2,D} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} + +C2H4O +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H5O3 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {10,S} +3 *2 O u1 p2 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} + +C3H7O3 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {13,S} +3 *2 O u1 p2 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} + +CH3O3 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 *2 O u1 p2 c0 {4,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} + +C2H5O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u1 p0 c0 {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +C3H7O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C4H9O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {15,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 *2 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} + +C3H7O2-2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *2 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C4H9O2-2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {15,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *2 C u1 p0 c0 {3,S} {5,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +C5H11O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {18,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +7 *2 C u1 p0 c0 {3,S} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {2,S} + +C4H9O2-3 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {15,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *2 C u1 p0 c0 {3,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} + +C5H11O2-2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {18,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +7 *2 C u1 p0 c0 {3,S} {6,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {2,S} + +C6H13O2 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {21,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 *2 C u1 p0 c0 {3,S} {6,S} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {2,S} + +C3H7O-4 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C3H6O-2 +1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {2,S} {4,D} {7,S} +4 *1 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C4H9O-3 +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 *3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C2H4O-2 +1 O u0 p2 c0 {2,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +C4H9O-4 +multiplicity 2 +1 O u0 p2 c0 {5,S} {14,S} +2 *3 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C4H9O-5 +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {2,S} {4,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} + +C2H5O-3 +multiplicity 2 +1 *2 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CH2OS +1 *2 S u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,S} {5,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +CH3OS +multiplicity 2 +1 *2 S u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +C2H5OS +multiplicity 2 +1 *2 S u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *3 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +C3H7OS +multiplicity 2 +1 *2 S u1 p2 c0 {4,S} +2 O u0 p2 c0 {4,S} {12,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} + +C4H9S-5 +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *2 C u1 p0 c0 {1,S} {4,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C2H5S-4 +multiplicity 2 +1 *2 S u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C2H5S-5 +multiplicity 2 +1 S u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C4H9S2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {15,S} +2 *2 S u1 p2 c0 {4,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +COS +1 S u0 p2 c0 {3,D} +2 *2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,D} {2,D} + +CHOS +multiplicity 2 +1 S u0 p2 c0 {3,D} +2 *2 O u1 p2 c0 {3,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *3 H u0 p0 c0 {3,S} + +C2H3OS +multiplicity 2 +1 S u0 p2 c0 {4,D} +2 *2 O u1 p2 c0 {4,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C4H9S-6 +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H11S-3 +multiplicity 2 +1 *2 S u1 p2 c0 {3,S} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,S} {8,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C2H5S2-4 +multiplicity 2 +1 *3 S u0 p2 c0 {3,S} {9,S} +2 *2 S u1 p2 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CH2S2 +1 S u0 p2 c0 {3,S} {5,S} +2 *2 S u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +C4H9S2-2 +multiplicity 2 +1 S u0 p2 c0 {4,S} {15,S} +2 *2 S u1 p2 c0 {4,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,S} {8,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {1,S} + +C2H4S2 +1 S u0 p2 c0 {4,S} {8,S} +2 *2 S u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C2H5S2-5 +multiplicity 2 +1 S u0 p2 c0 {3,S} {9,S} +2 *2 S u1 p2 c0 {3,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} + +CS2 +1 S u0 p2 c0 {3,D} +2 *2 S u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,D} {2,D} + +CHS2 +multiplicity 2 +1 *2 S u1 p2 c0 {3,S} +2 S u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *3 H u0 p0 c0 {3,S} + +C3H5S2 +multiplicity 2 +1 *2 S u1 p2 c0 {5,S} +2 S u0 p2 c0 {5,D} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C2H4OS +1 *1 S u0 p2 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +C2H5OS-2 +multiplicity 2 +1 *1 S u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +C3H6O-3 +1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {4,D} {8,S} +4 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H7OS-2 +multiplicity 2 +1 *3 S u0 p2 c0 {3,S} {11,S} +2 O u0 p2 c0 {3,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +O +multiplicity 3 +1 *3 O u2 p2 c0 + +C2H4O-3 +multiplicity 3 +1 *3 O u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H4OS-2 +1 *2 S u0 p2 c0 {4,D} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} + +C2H5OS-3 +multiplicity 2 +1 *2 S u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +C3H6O-4 +multiplicity 3 +1 *3 O u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C2H4S-3 +1 S u0 p2 c0 {2,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +C2H3S +multiplicity 2 +1 *3 S u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C4H7S2 +multiplicity 2 +1 *3 S u0 p2 c0 {3,S} {4,S} +2 S u0 p2 c0 {3,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,S} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 *2 C u1 p0 c0 {3,S} {8,S} {9,S} +6 C u0 p0 c0 {4,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} + +C6H11S +multiplicity 2 +1 *2 S u1 p2 c0 {3,S} +2 *3 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C3H6O-5 +multiplicity 3 +1 *3 O u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +O2 +multiplicity 3 +1 *3 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +C2H4O2 +multiplicity 3 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u1 p0 c0 {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C3H6O2 +multiplicity 3 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *2 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C3H6O2-2 +multiplicity 3 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 *2 C u1 p0 c0 {3,S} {4,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C4H6O2 +multiplicity 3 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 *2 C u1 p0 c0 {3,S} {5,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C2H3O-6 +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 *2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H4O-4 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {7,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C3H5O-9 +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {2,S} {4,D} {8,S} +4 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C3H6O-6 +multiplicity 3 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {10,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C3H6O-7 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C2H5O-4 +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C2H4O-5 +1 *1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H5O-5 +multiplicity 2 +1 *1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {1,S} + +C3H7O-5 +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {10,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C3H7O-6 +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *2 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C3H4O +1 *2 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H5O-10 +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C3H6O-8 +1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H7O-7 +multiplicity 2 +1 O u0 p2 c0 {4,S} {11,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C4H6O +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C4H7O +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H7O-8 +multiplicity 2 +1 O u0 p2 c0 {4,S} {11,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C3H2O +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} + +C3H3O +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} + +CH2O-2 +1 *1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH3O-4 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} + +C4H4O +1 *2 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {9,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} + +C4H5O +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {10,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} + +C3H6O-9 +1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {7,S} +4 *2 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H7O-9 +multiplicity 2 +1 O u0 p2 c0 {3,S} {11,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C3H6O-10 +1 *1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C3H7O-10 +multiplicity 2 +1 *1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 H u0 p0 c0 {1,S} + +C3H4O-2 +1 *1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H5O-11 +multiplicity 2 +1 *1 O u0 p2 c0 {3,S} {9,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {1,S} + +C4H6O-2 +1 *1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C4H7O-2 +multiplicity 2 +1 *1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {1,S} + +C3H2O-2 +1 *1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} + +C3H3O-2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +C4H4O-2 +1 *1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {9,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} + +C4H5O-2 +multiplicity 2 +1 *1 O u0 p2 c0 {3,S} {9,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} + +C6H7-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 *3 C u0 p0 c0 {1,S} {6,D} {7,S} +3 *2 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {10,S} {11,S} +5 C u0 p0 c0 {6,D} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {5,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CH2 +multiplicity 3 +1 *3 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH2N2 +multiplicity 3 +1 *1 N u0 p1 c0 {2,D} {3,S} +2 *2 N u1 p1 c0 {1,D} +3 *3 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CH +multiplicity 2 +1 *3 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CHN2 +multiplicity 2 +1 *1 N u0 p1 c0 {2,D} {3,S} +2 *2 N u1 p1 c0 {1,D} +3 *3 C u0 p1 c0 {1,S} {4,S} +4 H u0 p0 c0 {3,S} + +H2N2 +1 *1 N u0 p1 c0 {2,D} {4,S} +2 *2 N u0 p1 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} + +H3N2 +multiplicity 2 +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 N u1 p1 c0 {1,S} {5,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CHN +1 *2 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +CH2NO +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {5,S} +2 *2 N u1 p1 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +CH2N +multiplicity 2 +1 *2 N u1 p1 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CHN-2 +1 *1 N u0 p1 c0 {2,T} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +CH2N-2 +multiplicity 2 +1 *1 N u0 p1 c0 {2,D} {3,S} +2 *2 C u1 p0 c0 {1,D} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH3N +1 *2 N u0 p1 c0 {2,D} {5,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH4N +multiplicity 2 +1 *2 N u1 p1 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CHNO +multiplicity 3 +1 *3 O u1 p2 c0 {2,S} +2 *1 N u0 p1 c0 {1,S} {3,D} +3 *2 C u1 p0 c0 {2,D} {4,S} +4 H u0 p0 c0 {3,S} diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 963a833ad4..87d6cd1aa1 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -20,12 +20,12 @@ Tmax = (493, 'K'), ), reference = Article( - authors = ["'Garcia Dominguez, J.A.'", "'Trotman-Dickenson, A.F.'"], + authors = [""'Garcia Dominguez, J.A.'"", ""'Trotman-Dickenson, A.F.'""], title = 'The reactions of alkyl radicals. Part IX. The addition of methyl, ethyl, isopropyl, and t-butyl radicals to acetylene and the isomerization of alkenyl radicals', - journal = "'J. Chem. Soc.'", - pages = """'940-944'""", - year = "'1962'", - url = "'http://kinetics.nist.gov/kinetics/Detail?id=1962GAR/TRO940-944:1'", + journal = ""'J. Chem. Soc.'"", + pages = ""'940-944'"", + year = ""'1962'"", + url = ""'http://kinetics.nist.gov/kinetics/Detail?id=1962GAR/TRO940-944:1'"", ), rank = 10, longDesc = @@ -50,12 +50,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'J. W. Allen'", "'C. F. Goldsmith'", "'W. H. Green'"], + authors = [""'J. W. Allen'"", ""'C. F. Goldsmith'"", ""'W. H. Green'""], title = 'Automatic Estimation of Pressure-Dependent Rate Coefficients', - journal = "'Phys. Chem. Chem. Phys.'", - volume = "'???'", - pages = """'???-???'""", - year = "'2011 (accepted)'", + journal = ""'Phys. Chem. Chem. Phys.'"", + volume = ""'???'"", + pages = ""'???-???'"", + year = ""'2011 (accepted)'"", ), referenceType = "theory", rank = 10, @@ -103,12 +103,12 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + authors = [""'Wang, K.'"", ""'Villano, S.M.'"", ""'Dean, A.M.'""], title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "'PCCP'", - pages = """'6255-6273'""", - year = "'2015'", - url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", + journal = ""'PCCP'"", + pages = ""'6255-6273'"", + year = ""'2015'"", + url = ""'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'"", ), rank = 10, longDesc = @@ -132,12 +132,12 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + authors = [""'Wang, K.'"", ""'Villano, S.M.'"", ""'Dean, A.M.'""], title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "'PCCP'", - pages = """'6255-6273'""", - year = "'2015'", - url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", + journal = ""'PCCP'"", + pages = ""'6255-6273'"", + year = ""'2015'"", + url = ""'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'"", ), rank = 10, longDesc = @@ -161,12 +161,12 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + authors = [""'Wang, K.'"", ""'Villano, S.M.'"", ""'Dean, A.M.'""], title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "'PCCP'", - pages = """'6255-6273'""", - year = "'2015'", - url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", + journal = ""'PCCP'"", + pages = ""'6255-6273'"", + year = ""'2015'"", + url = ""'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'"", ), rank = 10, longDesc = @@ -190,12 +190,12 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + authors = [""'Wang, K.'"", ""'Villano, S.M.'"", ""'Dean, A.M.'""], title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "'PCCP'", - pages = """'6255-6273'""", - year = "'2015'", - url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", + journal = ""'PCCP'"", + pages = ""'6255-6273'"", + year = ""'2015'"", + url = ""'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'"", ), rank = 10, longDesc = @@ -219,12 +219,12 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + authors = [""'Wang, K.'"", ""'Villano, S.M.'"", ""'Dean, A.M.'""], title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "'PCCP'", - pages = """'6255-6273'""", - year = "'2015'", - url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", + journal = ""'PCCP'"", + pages = ""'6255-6273'"", + year = ""'2015'"", + url = ""'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'"", ), rank = 10, longDesc = @@ -248,12 +248,12 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + authors = [""'Wang, K.'"", ""'Villano, S.M.'"", ""'Dean, A.M.'""], title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "'PCCP'", - pages = """'6255-6273'""", - year = "'2015'", - url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", + journal = ""'PCCP'"", + pages = ""'6255-6273'"", + year = ""'2015'"", + url = ""'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'"", ), rank = 10, longDesc = @@ -529,12 +529,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = "'The Journal of Physical Chemistry A'", - volume = "'114 (6)'", - pages = """'2275-2283'""", - year = "'2010'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'114 (6)'"", + pages = ""'2275-2283'"", + year = ""'2010'"", ), referenceType = "theory", rank = 4, @@ -550,12 +550,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(4.16e+10, 's^-1'), n=1.24, Ea=(65.98, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = "'The Journal of Physical Chemistry A'", - volume = "'114 (6)'", - pages = """'2275-2283'""", - year = "'2010'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'114 (6)'"", + pages = ""'2275-2283'"", + year = ""'2010'"", ), referenceType = "theory", rank = 4, @@ -571,12 +571,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(42, 'cm^3/(mol*s)'), n=3.27, Ea=(11, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = "'The Journal of Physical Chemistry A'", - volume = "'114 (6)'", - pages = """'2275-2283'""", - year = "'2010'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'114 (6)'"", + pages = ""'2275-2283'"", + year = ""'2010'"", ), referenceType = "theory", rank = 4, @@ -1081,12 +1081,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -1107,12 +1107,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -1133,12 +1133,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -1159,12 +1159,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -1185,12 +1185,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3097,12 +3097,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + authors = [""'Senosiain, J. P.'"", ""'Klippenstein, S. J.'"", ""'Miller, J. A.'""], title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', - journal = "'The Journal of Physical Chemistry A'", - volume = "'110 (17)'", - pages = """'5772-5781'""", - year = "'2006'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'110 (17)'"", + pages = ""'5772-5781'"", + year = ""'2006'"", ), referenceType = "theory", rank = 5, @@ -3123,12 +3123,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + authors = [""'Senosiain, J. P.'"", ""'Klippenstein, S. J.'"", ""'Miller, J. A.'""], title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', - journal = "'The Journal of Physical Chemistry A'", - volume = "'110 (17)'", - pages = """'5772-5781'""", - year = "'2006'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'110 (17)'"", + pages = ""'5772-5781'"", + year = ""'2006'"", ), referenceType = "theory", rank = 5, @@ -3144,12 +3144,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.43e+15, 's^-1'), n=-0.15, Ea=(190834, 'J/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + authors = [""'Senosiain, J. P.'"", ""'Klippenstein, S. J.'"", ""'Miller, J. A.'""], title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', - journal = "'The Journal of Physical Chemistry A'", - volume = "'110 (17)'", - pages = """'5772-5781'""", - year = "'2006'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'110 (17)'"", + pages = ""'5772-5781'"", + year = ""'2006'"", ), referenceType = "theory", rank = 5, @@ -3170,12 +3170,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Klippenstein, S. J.'", "'Miller, J. A.'"], + authors = [""'Klippenstein, S. J.'"", ""'Miller, J. A.'""], title = 'The Addition of Hydrogen Atoms to Diacetylene and the Heats of Formation of i-C4H3 and n-C4H3', - journal = "'The Journal of Physical Chemistry A'", - volume = "'109 (19)'", - pages = """'4285-4295'""", - year = "'2005'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'109 (19)'"", + pages = ""'4285-4295'"", + year = ""'2005'"", ), referenceType = "theory", rank = 5, @@ -3197,12 +3197,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Klippenstein, S. J.'", "'Miller, J. A.'"], + authors = [""'Klippenstein, S. J.'"", ""'Miller, J. A.'""], title = 'The Addition of Hydrogen Atoms to Diacetylene and the Heats of Formation of i-C4H3 and n-C4H3', - journal = "'The Journal of Physical Chemistry A'", - volume = "'109 (19)'", - pages = """'4285-4295'""", - year = "'2005'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'109 (19)'"", + pages = ""'4285-4295'"", + year = ""'2005'"", ), referenceType = "theory", rank = 5, @@ -3224,12 +3224,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3250,12 +3250,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3276,12 +3276,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3302,12 +3302,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3328,12 +3328,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3354,12 +3354,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3380,12 +3380,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3406,12 +3406,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3432,12 +3432,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3453,12 +3453,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(5.385e+09, 's^-1'), n=1.347, Ea=(37.909, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3474,12 +3474,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(4.905e+11, 's^-1'), n=0.877, Ea=(54.203, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3495,12 +3495,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.575e+11, 's^-1'), n=0.753, Ea=(57.151, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3516,12 +3516,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.976e+12, 's^-1'), n=0.79, Ea=(47.629, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3537,12 +3537,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(5.502e+09, 's^-1'), n=1.257, Ea=(39.226, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3558,12 +3558,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.898e+14, 's^-1'), n=0.366, Ea=(45.569, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3579,12 +3579,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(7.345e+09, 's^-1'), n=1.312, Ea=(45.774, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3600,12 +3600,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.727e+09, 's^-1'), n=1.411, Ea=(56.058, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3621,12 +3621,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.246e+09, 's^-1'), n=1.319, Ea=(35.573, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'19 (22)'", - pages = """'14543-14554'""", - year = "'2017'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'19 (22)'"", + pages = ""'14543-14554'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -3642,12 +3642,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.977e+09, 's^-1'), n=1.37, Ea=(41.408, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Zador, J.'", "'Miller, J. A.'"], + authors = [""'Zador, J.'"", ""'Miller, J. A.'""], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = "'Proceedings of the Combustion Institute'", - volume = "'35 (1)'", - pages = """'181-188'""", - year = "'2015'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'35 (1)'"", + pages = ""'181-188'"", + year = ""'2015'"", ), referenceType = "theory", rank = 4, @@ -3663,12 +3663,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.022e+12, 's^-1'), n=0.577, Ea=(41.055, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'Zador, J.'", "'Miller, J. A.'"], + authors = [""'Zador, J.'"", ""'Miller, J. A.'""], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = "'Proceedings of the Combustion Institute'", - volume = "'35 (1)'", - pages = """'181-188'""", - year = "'2015'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'35 (1)'"", + pages = ""'181-188'"", + year = ""'2015'"", ), referenceType = "theory", rank = 4, @@ -3689,12 +3689,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Zador, J.'", "'Miller, J. A.'"], + authors = [""'Zador, J.'"", ""'Miller, J. A.'""], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = "'Proceedings of the Combustion Institute'", - volume = "'35 (1)'", - pages = """'181-188'""", - year = "'2015'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'35 (1)'"", + pages = ""'181-188'"", + year = ""'2015'"", ), referenceType = "theory", rank = 4, @@ -3715,12 +3715,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Zador, J.'", "'Miller, J. A.'"], + authors = [""'Zador, J.'"", ""'Miller, J. A.'""], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = "'Proceedings of the Combustion Institute'", - volume = "'35 (1)'", - pages = """'181-188'""", - year = "'2015'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'35 (1)'"", + pages = ""'181-188'"", + year = ""'2015'"", ), referenceType = "theory", rank = 4, @@ -3741,12 +3741,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Zador, J.'", "'Miller, J. A.'"], + authors = [""'Zador, J.'"", ""'Miller, J. A.'""], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = "'Proceedings of the Combustion Institute'", - volume = "'35 (1)'", - pages = """'181-188'""", - year = "'2015'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'35 (1)'"", + pages = ""'181-188'"", + year = ""'2015'"", ), referenceType = "theory", rank = 4, @@ -3767,12 +3767,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Zador, J.'", "'Miller, J. A.'"], + authors = [""'Zador, J.'"", ""'Miller, J. A.'""], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = "'Proceedings of the Combustion Institute'", - volume = "'35 (1)'", - pages = """'181-188'""", - year = "'2015'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'35 (1)'"", + pages = ""'181-188'"", + year = ""'2015'"", ), referenceType = "theory", rank = 4, @@ -3788,12 +3788,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(4.06e+10, 's^-1'), n=1.16, Ea=(26.18, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = "'The Journal of Physical Chemistry A'", - volume = "'114 (6)'", - pages = """'2275-2283'""", - year = "'2010'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'114 (6)'"", + pages = ""'2275-2283'"", + year = ""'2010'"", ), referenceType = "theory", rank = 4, @@ -3809,12 +3809,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.02e+13, 's^-1'), n=0.34, Ea=(46.7, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = "'The Journal of Physical Chemistry A'", - volume = "'114 (6)'", - pages = """'2275-2283'""", - year = "'2010'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'114 (6)'"", + pages = ""'2275-2283'"", + year = ""'2010'"", ), referenceType = "theory", rank = 4, @@ -3835,12 +3835,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Bao, J. L.'", "'Zheng, J.'", "'Truhlar, D. G.'"], + authors = [""'Bao, J. L.'"", ""'Zheng, J.'"", ""'Truhlar, D. G.'""], title = 'Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory', - journal = "'Journal of the American Chemical Society'", - volume = "'138 (8)'", - pages = """'2690-2704'""", - year = "'2016'", + journal = ""'Journal of the American Chemical Society'"", + volume = ""'138 (8)'"", + pages = ""'2690-2704'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -3861,12 +3861,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Bao, J. L.'", "'Zheng, J.'", "'Truhlar, D. G.'"], + authors = [""'Bao, J. L.'"", ""'Zheng, J.'"", ""'Truhlar, D. G.'""], title = 'Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory', - journal = "'Journal of the American Chemical Society'", - volume = "'138 (8)'", - pages = """'2690-2704'""", - year = "'2016'", + journal = ""'Journal of the American Chemical Society'"", + volume = ""'138 (8)'"", + pages = ""'2690-2704'"", + year = ""'2016'"", ), referenceType = "theory", rank = 5, @@ -3876,3 +3876,53023 @@ """, ) +entry( + index = 219, + label = "CH3 + C2H4 <=> C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (41800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.5559, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-HHH +""", +) + +entry( + index = 220, + label = "C2H4 + C2H5 <=> C4H9-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.171, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-CsHH +""", +) + +entry( + index = 221, + label = "C2H4 + C3H7-2 <=> C5H11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.1921, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-CsCsH +""", +) + +entry( + index = 222, + label = "C2H4 + C4H9 <=> C6H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2520, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.2508, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-CsCsCs +""", +) + +entry( + index = 223, + label = "allyl + C2H4 <=> pent1en5yl", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (88400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.8733, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-CdHH +""", +) + +entry( + index = 224, + label = "C4H7-2 + C2H4 <=> C6H11-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.8691, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-CdCsH +""", +) + +entry( + index = 225, + label = "C5H9 + C2H4 <=> C7H13-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (994, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.8106, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-CdCsCs +""", +) + +entry( + index = 226, + label = "C5H7-3 + C2H4 <=> C7H11-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (15500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (68.8686, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-CdCdH +""", +) + +entry( + index = 227, + label = "C6H9-12 + C2H4 <=> C8H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (68.1155, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-CdCdCs +""", +) + +entry( + index = 228, + label = "C2H4 + C7H7-3 <=> C9H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (20400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.1246, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-CbHH +""", +) + +entry( + index = 229, + label = "C2H4 + C8H9 <=> C10H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5040, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.2376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-CbCsH +""", +) + +entry( + index = 230, + label = "C2H4 + C9H11-15 <=> C11H15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (806, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.9782, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-CbCsCs +""", +) + +entry( + index = 231, + label = "C3H3 + C2H4 <=> C5H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (18920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.1204, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-CtHH +""", +) + +entry( + index = 232, + label = "C4H5-12 + C2H4 <=> C6H9-13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4260, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.1539, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-CtCsH +""", +) + +entry( + index = 233, + label = "C5H7-5 + C2H4 <=> C7H11-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1088, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-CtCsCs +""", +) + +entry( + index = 234, + label = "C2H3 + C2H4 <=> C4H7-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (28600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CdsJ-H +""", +) + +entry( + index = 235, + label = "C3H5 + C2H4 <=> C5H9-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (15180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.65256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CdsJ-Cs +""", +) + +entry( + index = 236, + label = "C2H4 + C6H5 <=> C8H9-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (45200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.46856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CbJ +""", +) + +entry( + index = 237, + label = "CH3 + propene_1 <=> C4H9-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.2589, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-HHH +""", +) + +entry( + index = 238, + label = "propene_1 + C2H5 <=> C5H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2130, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.874, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-CsHH +""", +) + +entry( + index = 239, + label = "propene_1 + C3H7-2 <=> C6H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1710, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.8532, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-CsCsH +""", +) + +entry( + index = 240, + label = "propene_1 + C4H9 <=> C7H15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1270, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.95376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-CsCsCs +""", +) + +entry( + index = 241, + label = "allyl + propene_1 <=> hex1en5yl", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (44400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.5762, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-CdHH +""", +) + +entry( + index = 242, + label = "C4H7-2 + propene_1 <=> C7H13-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.5721, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-CdCsH +""", +) + +entry( + index = 243, + label = "C5H9 + propene_1 <=> C8H15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (499, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.4718, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-CdCsCs +""", +) + +entry( + index = 244, + label = "C5H7-3 + propene_1 <=> C8H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7780, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (67.5716, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-CdCdH +""", +) + +entry( + index = 245, + label = "C6H9-12 + propene_1 <=> C9H15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (66.8185, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-CdCdCs +""", +) + +entry( + index = 246, + label = "propene_1 + C7H7-3 <=> C10H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.8275, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-CbHH +""", +) + +entry( + index = 247, + label = "propene_1 + C8H9 <=> C11H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2530, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.8987, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-CbCsH +""", +) + +entry( + index = 248, + label = "propene_1 + C9H11-15 <=> C12H17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (404, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.6812, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-CbCsCs +""", +) + +entry( + index = 249, + label = "C3H3 + propene_1 <=> C6H9-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.7815, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-CtHH +""", +) + +entry( + index = 250, + label = "C4H5-12 + propene_1 <=> C7H11-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.8569, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-CtCsH +""", +) + +entry( + index = 251, + label = "C5H7-5 + propene_1 <=> C8H13-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (546, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.0118, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-CtCsCs +""", +) + +entry( + index = 252, + label = "C2H3 + propene_1 <=> C5H9-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.23416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CdsJ-H +""", +) + +entry( + index = 253, + label = "C3H5 + propene_1 <=> C6H11-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7620, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.31368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CdsJ-Cs +""", +) + +entry( + index = 254, + label = "propene_1 + C6H5 <=> C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (22700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CbJ +""", +) + +entry( + index = 255, + label = "CH3 + C4H8 <=> C5H11-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (26400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.6271, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-HHH +""", +) + +entry( + index = 256, + label = "C4H8 + C2H5 <=> C6H13-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.2422, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-CsHH +""", +) + +entry( + index = 257, + label = "C4H8 + C3H7-2 <=> C7H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2150, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.2633, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-CsCsH +""", +) + +entry( + index = 258, + label = "C4H8 + C4H9 <=> C8H17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1590, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.322, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-CsCsCs +""", +) + +entry( + index = 259, + label = "allyl + C4H8 <=> C7H13-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (55800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.9445, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-CdHH +""", +) + +entry( + index = 260, + label = "C4H7-2 + C4H8 <=> C8H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.9403, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-CdCsH +""", +) + +entry( + index = 261, + label = "C5H9 + C4H8 <=> C9H17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (628, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.8818, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-CdCsCs +""", +) + +entry( + index = 262, + label = "C5H7-3 + C4H8 <=> C9H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.9817, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-CdCdH +""", +) + +entry( + index = 263, + label = "C6H9-12 + C4H8 <=> C10H17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.1867, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-CdCdCs +""", +) + +entry( + index = 264, + label = "C4H8 + C7H7-3 <=> C11H15-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.2376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-CbHH +""", +) + +entry( + index = 265, + label = "C4H8 + C8H9 <=> C12H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-CbCsH +""", +) + +entry( + index = 266, + label = "C4H8 + C9H11-15 <=> C13H19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (509, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.0494, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-CbCsCs +""", +) + +entry( + index = 267, + label = "C3H3 + C4H8 <=> C7H11-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.1916, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-CtHH +""", +) + +entry( + index = 268, + label = "C4H5-12 + C4H8 <=> C8H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2690, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.267, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-CtCsH +""", +) + +entry( + index = 269, + label = "C5H7-5 + C4H8 <=> C9H15-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (687, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.38, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CsJ-CtCsCs +""", +) + +entry( + index = 270, + label = "C2H3 + C4H8 <=> C6H11-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CdsJ-H +""", +) + +entry( + index = 271, + label = "C3H5 + C4H8 <=> C7H13-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9580, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CdsJ-Cs +""", +) + +entry( + index = 272, + label = "C4H8 + C6H5 <=> C10H13-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (28600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-5.35552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;CbJ +""", +) + +entry( + index = 273, + label = "CH3 + C4H6 <=> C5H9-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (47200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.5437, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-HHH +""", +) + +entry( + index = 274, + label = "C4H6 + C2H5 <=> C6H11-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4780, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.1588, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-CsHH +""", +) + +entry( + index = 275, + label = "C4H6 + C3H7-2 <=> C7H13-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.17984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-CsCsH +""", +) + +entry( + index = 276, + label = "C4H6 + C4H9 <=> C8H15-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.76144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-CsCsCs +""", +) + +entry( + index = 277, + label = "allyl + C4H6 <=> C7H11-10", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (99600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.861, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-CdHH +""", +) + +entry( + index = 278, + label = "C4H7-2 + C4H6 <=> C8H13-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.8569, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-CdCsH +""", +) + +entry( + index = 279, + label = "C5H9 + C4H6 <=> C9H15-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1122, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.7984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-CdCsCs +""", +) + +entry( + index = 280, + label = "C4H6 + C5H7-3 <=> C9H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (17480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.8982, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-CdCdH +""", +) + +entry( + index = 281, + label = "C6H9-12 + C4H6 <=> C10H15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5960, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.1451, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-CdCdCs +""", +) + +entry( + index = 282, + label = "C4H6 + C7H7-3 <=> C11H13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (23000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.1542, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-CbHH +""", +) + +entry( + index = 283, + label = "C4H6 + C8H9 <=> C12H15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.2254, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-CbCsH +""", +) + +entry( + index = 284, + label = "C4H6 + C9H11-15 <=> C13H17", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (908, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.966, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-CbCsCs +""", +) + +entry( + index = 285, + label = "C3H3 + C4H6 <=> C7H9-30", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (21400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.1082, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-CtHH +""", +) + +entry( + index = 286, + label = "C4H5-12 + C4H6 <=> C8H11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.1835, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-CtCsH +""", +) + +entry( + index = 287, + label = "C5H7-5 + C4H6 <=> C9H13-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1228, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CsJ-CtCsCs +""", +) + +entry( + index = 288, + label = "C2H3 + C4H6 <=> C6H9-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (490, 'cm^3/(mol*s)'), + n = 3.08, + Ea = (5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte. Update BMK/6-311G(2d,d,p) Eckart no HR.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CdsJ-H +""", +) + +entry( + index = 289, + label = "C3H5 + C4H6 <=> C7H11-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (17100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-6.35968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CdsJ-Cs +""", +) + +entry( + index = 290, + label = "C4H6 + C6H5 <=> C10H11-22", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (51000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-15.439, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;CbJ +""", +) + +entry( + index = 291, + label = "CH3 + C5H8 <=> C6H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (26800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-HHH +""", +) + +entry( + index = 292, + label = "C5H8 + C2H5 <=> C7H13-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2720, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.40152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-CsHH +""", +) + +entry( + index = 293, + label = "C5H8 + C3H7-2 <=> C8H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.42256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-CsCsH +""", +) + +entry( + index = 294, + label = "C5H8 + C4H9 <=> C9H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-4.47688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-CsCsCs +""", +) + +entry( + index = 295, + label = "allyl + C5H8 <=> C8H13-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (56400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.1038, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-CdHH +""", +) + +entry( + index = 296, + label = "C5H8 + C4H7-2 <=> C9H15-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.0996, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-CdCsH +""", +) + +entry( + index = 297, + label = "C5H9 + C5H8 <=> C10H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (636, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.0411, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-CdCsCs +""", +) + +entry( + index = 298, + label = "C5H7-3 + C5H8 <=> C10H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.141, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-CdCdH +""", +) + +entry( + index = 299, + label = "C5H8 + C6H9-12 <=> C11H17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.3878, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-CdCdCs +""", +) + +entry( + index = 300, + label = "C5H8 + C7H7-3 <=> C12H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.3969, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-CbHH +""", +) + +entry( + index = 301, + label = "C5H8 + C8H9 <=> C13H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.4681, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-CbCsH +""", +) + +entry( + index = 302, + label = "C5H8 + C9H11-15 <=> C14H19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (515, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.2087, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-CbCsCs +""", +) + +entry( + index = 303, + label = "C3H3 + C5H8 <=> C8H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.3509, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-CtHH +""", +) + +entry( + index = 304, + label = "C4H5-12 + C5H8 <=> C9H13-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2730, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.4262, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-CtCsH +""", +) + +entry( + index = 305, + label = "C5H7-5 + C5H8 <=> C10H15-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (696, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.5811, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CsJ-CtCsCs +""", +) + +entry( + index = 306, + label = "C2H3 + C5H8 <=> C7H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-7.23832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CdsJ-H +""", +) + +entry( + index = 307, + label = "C3H5 + C5H8 <=> C8H13-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9710, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-8.11696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CdsJ-Cs +""", +) + +entry( + index = 308, + label = "C5H8 + C6H5 <=> C11H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (28900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-17.1962, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;CbJ +""", +) + +entry( + index = 309, + label = "CH3 + C6H8-7 <=> C7H11-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (81600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-HHH +""", +) + +entry( + index = 310, + label = "C6H8-7 + C2H5 <=> C8H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8280, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.63592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-CsHH +""", +) + +entry( + index = 311, + label = "C6H8-7 + C3H7-2 <=> C9H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6640, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.34304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-CsCsH +""", +) + +entry( + index = 312, + label = "C6H8-7 + C4H9 <=> C10H17-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-8.28432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-CsCsCs +""", +) + +entry( + index = 313, + label = "C6H8-7 + allyl <=> C9H13-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (172200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.3382, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-CdHH +""", +) + +entry( + index = 314, + label = "C6H8-7 + C4H7-2 <=> C10H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.334, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-CdCsH +""", +) + +entry( + index = 315, + label = "C6H8-7 + C5H9 <=> C11H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1940, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.2755, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-CdCsCs +""", +) + +entry( + index = 316, + label = "C6H8-7 + C5H7-3 <=> C11H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (30200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.3754, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-CdCdH +""", +) + +entry( + index = 317, + label = "C6H9-12 + C6H8-7 <=> C12H17-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.6222, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-CdCdCs +""", +) + +entry( + index = 318, + label = "C6H8-7 + C7H7-3 <=> C13H15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (39900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.6313, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-CbHH +""", +) + +entry( + index = 319, + label = "C6H8-7 + C8H9 <=> C14H17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9820, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.7025, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-CbCsH +""", +) + +entry( + index = 320, + label = "C6H8-7 + C9H11-15 <=> C15H19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.4431, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-CbCsCs +""", +) + +entry( + index = 321, + label = "C3H3 + C6H8-7 <=> C9H11-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (36900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.5853, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-CtHH +""", +) + +entry( + index = 322, + label = "C4H5-12 + C6H8-7 <=> C10H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8320, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.6606, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-CtCsH +""", +) + +entry( + index = 323, + label = "C5H7-5 + C6H8-7 <=> C11H15-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.7737, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CsJ-CtCsCs +""", +) + +entry( + index = 324, + label = "C2H3 + C6H8-7 <=> C8H11-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (55800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-11.0039, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CdsJ-H +""", +) + +entry( + index = 325, + label = "C3H5 + C6H8-7 <=> C9H13-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (29600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-11.8826, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CdsJ-Cs +""", +) + +entry( + index = 326, + label = "C6H8-7 + C6H5 <=> C12H13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (88100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-20.9618, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CbJ +""", +) + +entry( + index = 327, + label = "CH3 + C8H8 <=> C9H11-1", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.9075, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-HHH +""", +) + +entry( + index = 328, + label = "C8H8 + C2H5 <=> C10H13-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (782, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.5226, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-CsHH +""", +) + +entry( + index = 329, + label = "C8H8 + C3H7-2 <=> C11H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (627, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.5018, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-CsCsH +""", +) + +entry( + index = 330, + label = "C8H8 + C4H9 <=> C12H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (464, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-CsCsCs +""", +) + +entry( + index = 331, + label = "allyl + C8H8 <=> C11H13-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (16240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.2249, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-CdHH +""", +) + +entry( + index = 332, + label = "C4H7-2 + C8H8 <=> C12H15-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1410, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.2207, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-CdCsH +""", +) + +entry( + index = 333, + label = "C5H9 + C8H8 <=> C13H17-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (183, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.1204, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-CdCsCs +""", +) + +entry( + index = 334, + label = "C5H7-3 + C8H8 <=> C13H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2850, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (63.2202, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-CdCdH +""", +) + +entry( + index = 335, + label = "C6H9-12 + C8H8 <=> C14H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (974, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (62.4671, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-CdCdCs +""", +) + +entry( + index = 336, + label = "C8H8 + C7H7-3 <=> C15H15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3770, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.4762, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-CbHH +""", +) + +entry( + index = 337, + label = "C8H8 + C8H9 <=> C16H17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (926, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.5474, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-CbCsH +""", +) + +entry( + index = 338, + label = "C8H8 + C9H11-15 <=> C17H19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (148, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.3298, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-CbCsCs +""", +) + +entry( + index = 339, + label = "C3H3 + C8H8 <=> C11H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.4302, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-CtHH +""", +) + +entry( + index = 340, + label = "C4H5-12 + C8H8 <=> C12H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (785, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.5055, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-CtCsH +""", +) + +entry( + index = 341, + label = "C5H7-5 + C8H8 <=> C13H15-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.6604, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CsJ-CtCsCs +""", +) + +entry( + index = 342, + label = "C2H3 + C8H8 <=> C10H11-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5270, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.8828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CdsJ-H +""", +) + +entry( + index = 343, + label = "C3H5 + C8H8 <=> C11H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0.96232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CdsJ-Cs +""", +) + +entry( + index = 344, + label = "C8H8 + C6H5 <=> C14H13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8320, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-8.11696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;CbJ +""", +) + +entry( + index = 345, + label = "CH3 + C9H10-10 <=> C10H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.2381, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-HHH +""", +) + +entry( + index = 346, + label = "C9H10-10 + C2H5 <=> C11H15-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.8532, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-CsHH +""", +) + +entry( + index = 347, + label = "C9H10-10 + C3H7-2 <=> C12H17-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.8324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-CsCsH +""", +) + +entry( + index = 348, + label = "C9H10-10 + C4H9 <=> C13H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (985, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.93296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-CsCsCs +""", +) + +entry( + index = 349, + label = "allyl + C9H10-10 <=> C12H15-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (34400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.5554, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-CdHH +""", +) + +entry( + index = 350, + label = "C4H7-2 + C9H10-10 <=> C13H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.5513, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-CdCsH +""", +) + +entry( + index = 351, + label = "C5H9 + C9H10-10 <=> C14H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (388, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.451, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-CdCsCs +""", +) + +entry( + index = 352, + label = "C5H7-3 + C9H10-10 <=> C14H17-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6050, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (62.5508, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-CdCdH +""", +) + +entry( + index = 353, + label = "C6H9-12 + C9H10-10 <=> C15H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2070, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.7977, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-CdCdCs +""", +) + +entry( + index = 354, + label = "C9H10-10 + C7H7-3 <=> C16H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7990, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.8067, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-CbHH +""", +) + +entry( + index = 355, + label = "C9H10-10 + C8H9 <=> C17H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1960, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.8779, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-CbCsH +""", +) + +entry( + index = 356, + label = "C9H10-10 + C9H11-15 <=> C18H21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (314, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.6604, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-CbCsCs +""", +) + +entry( + index = 357, + label = "C3H3 + C9H10-10 <=> C12H13-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.7607, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-CtHH +""", +) + +entry( + index = 358, + label = "C4H5-12 + C9H10-10 <=> C13H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.8361, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-CtCsH +""", +) + +entry( + index = 359, + label = "C5H7-5 + C9H10-10 <=> C14H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (425, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.991, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CsJ-CtCsCs +""", +) + +entry( + index = 360, + label = "C2H3 + C9H10-10 <=> C11H13-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.21336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CdsJ-H +""", +) + +entry( + index = 361, + label = "C3H5 + C9H10-10 <=> C12H15-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0.29288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CdsJ-Cs +""", +) + +entry( + index = 362, + label = "C9H10-10 + C6H5 <=> C15H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;CbJ +""", +) + +entry( + index = 363, + label = "C4H4 + CH3 <=> C5H7-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (30600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.91608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-HHH +""", +) + +entry( + index = 364, + label = "C4H4 + C2H5 <=> C6H9-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-CsHH +""", +) + +entry( + index = 365, + label = "C4H4 + C3H7-2 <=> C7H11-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2490, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-CsCsH +""", +) + +entry( + index = 366, + label = "C4H4 + C4H9 <=> C8H13-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-3.38904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-CsCsCs +""", +) + +entry( + index = 367, + label = "C4H4 + allyl <=> C7H9-31", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (64600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.2334, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-CdHH +""", +) + +entry( + index = 368, + label = "C4H4 + C4H7-2 <=> C8H11-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5620, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.2293, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-CdCsH +""", +) + +entry( + index = 369, + label = "C4H4 + C5H9 <=> C9H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (727, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.129, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-CdCsCs +""", +) + +entry( + index = 370, + label = "C4H4 + C5H7-3 <=> C9H11-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.2288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-CdCdH +""", +) + +entry( + index = 371, + label = "C4H4 + C6H9-12 <=> C10H13-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3870, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.4757, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-CdCdCs +""", +) + +entry( + index = 372, + label = "C4H4 + C7H7-3 <=> C11H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.4847, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-CbHH +""", +) + +entry( + index = 373, + label = "C4H4 + C8H9 <=> C12H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.5978, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-CbCsH +""", +) + +entry( + index = 374, + label = "C4H4 + C9H11-15 <=> C13H15-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (589, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-CbCsCs +""", +) + +entry( + index = 375, + label = "C4H4 + C3H3 <=> C7H7-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.4806, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-CtHH +""", +) + +entry( + index = 376, + label = "C4H4 + C4H5-12 <=> C8H9-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.5141, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-CtCsH +""", +) + +entry( + index = 377, + label = "C5H7-5 + C4H4 <=> C9H11-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (795, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.669, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CsJ-CtCsCs +""", +) + +entry( + index = 378, + label = "C4H4 + C2H3 <=> C6H7-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (20900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-6.10864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CdsJ-H +""", +) + +entry( + index = 379, + label = "C4H4 + C3H5 <=> C7H9-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-6.98728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CdsJ-Cs +""", +) + +entry( + index = 380, + label = "C4H4 + C6H5 <=> C10H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (33000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-16.1084, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;CbJ +""", +) + +entry( + index = 381, + label = "C5H6-3 + CH3 <=> C6H9-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (31300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.53952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-HHH +""", +) + +entry( + index = 382, + label = "C5H6-3 + C2H5 <=> C7H11-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.15464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-CsHH +""", +) + +entry( + index = 383, + label = "C5H6-3 + C3H7-2 <=> C8H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2550, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.17568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-CsCsH +""", +) + +entry( + index = 384, + label = "C5H6-3 + C4H9 <=> C9H15-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1890, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-CsCsCs +""", +) + +entry( + index = 385, + label = "C5H6-3 + allyl <=> C8H11-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (66000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.8569, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-CdHH +""", +) + +entry( + index = 386, + label = "C5H6-3 + C4H7-2 <=> C9H13-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5750, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.8527, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-CdCsH +""", +) + +entry( + index = 387, + label = "C5H6-3 + C5H9 <=> C10H15-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (744, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.7942, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-CdCsCs +""", +) + +entry( + index = 388, + label = "C5H6-3 + C5H7-3 <=> C10H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.8941, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-CdCdH +""", +) + +entry( + index = 389, + label = "C5H6-3 + C6H9-12 <=> C11H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3960, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.141, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-CdCdCs +""", +) + +entry( + index = 390, + label = "C5H6-3 + C7H7-3 <=> C12H13-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.15, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-CbHH +""", +) + +entry( + index = 391, + label = "C5H6-3 + C8H9 <=> C13H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3770, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.2212, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-CbCsH +""", +) + +entry( + index = 392, + label = "C5H6-3 + C9H11-15 <=> C14H17-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (603, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.9618, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-CbCsCs +""", +) + +entry( + index = 393, + label = "C5H6-3 + C3H3 <=> C8H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-CtHH +""", +) + +entry( + index = 394, + label = "C5H6-3 + C4H5-12 <=> C9H11-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3190, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.1794, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-CtCsH +""", +) + +entry( + index = 395, + label = "C5H6-3 + C5H7-5 <=> C10H13-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (814, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.3342, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CsJ-CtCsCs +""", +) + +entry( + index = 396, + label = "C5H6-3 + C2H3 <=> C7H9-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-6.4852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CdsJ-H +""", +) + +entry( + index = 397, + label = "C5H6-3 + C3H5 <=> C8H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-7.36384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CdsJ-Cs +""", +) + +entry( + index = 398, + label = "C5H6-3 + C6H5 <=> C11H11-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (33800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-16.4431, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;CbJ +""", +) + +entry( + index = 399, + label = "CH3 + C3H4-3 <=> C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (45200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.9408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-HHH +""", +) + +entry( + index = 400, + label = "C3H4-3 + C2H5 <=> C5H9-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4580, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.5559, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-CsHH +""", +) + +entry( + index = 401, + label = "C3H4-3 + C3H7-2 <=> C6H11-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.5351, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-CsCsH +""", +) + +entry( + index = 402, + label = "C3H4-3 + C4H9 <=> C7H13-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2720, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.6357, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-CsCsCs +""", +) + +entry( + index = 403, + label = "C3H4-3 + allyl <=> C6H9-5", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (95200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.2163, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-CdHH +""", +) + +entry( + index = 404, + label = "C3H4-3 + C4H7-2 <=> C7H11-16", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.254, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-CdCsH +""", +) + +entry( + index = 405, + label = "C3H4-3 + C5H9 <=> C8H13-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1074, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.1537, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-CdCsCs +""", +) + +entry( + index = 406, + label = "C3H4-3 + C5H7-3 <=> C8H11-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (16740, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (71.2535, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-CdCdH +""", +) + +entry( + index = 407, + label = "C3H4-3 + C6H9-12 <=> C9H13-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5720, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (70.5004, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-CdCdCs +""", +) + +entry( + index = 408, + label = "C3H4-3 + C7H7-3 <=> C10H11-26", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (22200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.5094, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-CbHH +""", +) + +entry( + index = 409, + label = "C3H4-3 + C8H9 <=> C11H13-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.5806, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-CbCsH +""", +) + +entry( + index = 410, + label = "C3H4-3 + C9H11-15 <=> C12H15-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (870, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.3631, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-CbCsCs +""", +) + +entry( + index = 411, + label = "C3H3 + C3H4-3 <=> C6H7-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (20400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.4634, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-CtHH +""", +) + +entry( + index = 412, + label = "C4H5-12 + C3H4-3 <=> C7H9-34", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.5388, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-CtCsH +""", +) + +entry( + index = 413, + label = "C5H7-5 + C3H4-3 <=> C8H11-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1176, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.6937, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ-CtCsCs +""", +) + +entry( + index = 414, + label = "C2H3 + C3H4-3 <=> C5H7-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (30800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.91608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CdsJ-H +""", +) + +entry( + index = 415, + label = "C3H4-3 + C3H5 <=> C6H9-17", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (16380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.9956, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CdsJ-Cs +""", +) + +entry( + index = 416, + label = "C3H4-3 + C6H5 <=> C9H9-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (48800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.08368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CbJ +""", +) + +entry( + index = 417, + label = "CH3 + propene_2 <=> C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.7482, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-HHH +""", +) + +entry( + index = 418, + label = "propene_2 + C2H5 <=> C5H11-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1020, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.3634, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-CsHH +""", +) + +entry( + index = 419, + label = "propene_2 + C3H7-2 <=> C6H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (818, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.3844, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-CsCsH +""", +) + +entry( + index = 420, + label = "propene_2 + C4H9 <=> C7H15-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (606, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.4431, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-CsCsCs +""", +) + +entry( + index = 421, + label = "allyl + propene_2 <=> methylpentenyl", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (21200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.0656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-CdHH +""", +) + +entry( + index = 422, + label = "C4H7-2 + propene_2 <=> C7H13-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1850, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.0614, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-CdCsH +""", +) + +entry( + index = 423, + label = "C5H9 + propene_2 <=> C8H15-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (239, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.003, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-CdCsCs +""", +) + +entry( + index = 424, + label = "C5H7-3 + propene_2 <=> C8H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3720, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (75.061, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-CdCdH +""", +) + +entry( + index = 425, + label = "C6H9-12 + propene_2 <=> C9H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1270, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (74.3078, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-CdCdCs +""", +) + +entry( + index = 426, + label = "propene_2 + C7H7-3 <=> C10H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4910, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.3169, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-CbHH +""", +) + +entry( + index = 427, + label = "propene_2 + C8H9 <=> C11H15-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1210, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.4299, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-CbCsH +""", +) + +entry( + index = 428, + label = "propene_2 + C9H11-15 <=> C12H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (193, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.1706, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-CbCsCs +""", +) + +entry( + index = 429, + label = "C3H3 + propene_2 <=> C6H9-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.3127, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-CtHH +""", +) + +entry( + index = 430, + label = "C4H5-12 + propene_2 <=> C7H11-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1020, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.3462, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-CtCsH +""", +) + +entry( + index = 431, + label = "C5H7-5 + propene_2 <=> C8H13-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (261, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.5011, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CsJ-CtCsCs +""", +) + +entry( + index = 432, + label = "C2H3 + propene_2 <=> C5H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6870, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.7235, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CdsJ-H +""", +) + +entry( + index = 433, + label = "C3H5 + propene_2 <=> C6H11-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3640, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.8449, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CdsJ-Cs +""", +) + +entry( + index = 434, + label = "propene_2 + C6H5 <=> C9H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;CbJ +""", +) + +entry( + index = 435, + label = "CH3 + butene2 <=> C5H11-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (20200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-HHH +""", +) + +entry( + index = 436, + label = "C2H5 + butene2 <=> C6H13-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2040, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.0663, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-CsHH +""", +) + +entry( + index = 437, + label = "butene2 + C3H7-2 <=> C7H15-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1642, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.0455, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-CsCsH +""", +) + +entry( + index = 438, + label = "butene2 + C4H9 <=> C8H17-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1216, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.1461, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-CsCsCs +""", +) + +entry( + index = 439, + label = "allyl + butene2 <=> C7H13_2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (42400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.7686, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-CdHH +""", +) + +entry( + index = 440, + label = "C4H7-2 + butene2 <=> C8H15-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.7644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-CdCsH +""", +) + +entry( + index = 441, + label = "C5H9 + butene2 <=> C9H17-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.6641, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-CdCsCs +""", +) + +entry( + index = 442, + label = "C5H7-3 + butene2 <=> C9H15-9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (73.7639, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-CdCdH +""", +) + +entry( + index = 443, + label = "C6H9-12 + butene2 <=> C10H17-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2560, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (73.0108, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-CdCdCs +""", +) + +entry( + index = 444, + label = "C7H7-3 + butene2 <=> C11H15-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.0198, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-CbHH +""", +) + +entry( + index = 445, + label = "C8H9 + butene2 <=> C12H17-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2420, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.091, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-CbCsH +""", +) + +entry( + index = 446, + label = "C9H11-15 + butene2 <=> C13H19-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (388, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.8735, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-CbCsCs +""", +) + +entry( + index = 447, + label = "C3H3 + butene2 <=> C7H11-18", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.9738, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-CtHH +""", +) + +entry( + index = 448, + label = "C4H5-12 + butene2 <=> C8H13-14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.0492, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-CtCsH +""", +) + +entry( + index = 449, + label = "C5H7-5 + butene2 <=> C9H15-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (524, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.2041, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CsJ-CtCsCs +""", +) + +entry( + index = 450, + label = "C2H3 + butene2 <=> C6H11-9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (13800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.4265, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CdsJ-H +""", +) + +entry( + index = 451, + label = "C3H5 + butene2 <=> C7H13-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7320, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.506, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CdsJ-Cs +""", +) + +entry( + index = 452, + label = "C6H5 + butene2 <=> C10H13-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (21800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.42672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;CbJ +""", +) + +entry( + index = 453, + label = "CH3 + C5H10 <=> C6H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.8194, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-HHH +""", +) + +entry( + index = 454, + label = "C2H5 + C5H10 <=> C7H15-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1290, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.4346, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-CsHH +""", +) + +entry( + index = 455, + label = "C5H10 + C3H7-2 <=> C8H17-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1030, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.4556, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-CsCsH +""", +) + +entry( + index = 456, + label = "C5H10 + C4H9 <=> C9H19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (765, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.5143, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-CsCsCs +""", +) + +entry( + index = 457, + label = "allyl + C5H10 <=> C8H15-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (26800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.1368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-CdHH +""", +) + +entry( + index = 458, + label = "C4H7-2 + C5H10 <=> C9H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.1326, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-CdCsH +""", +) + +entry( + index = 459, + label = "C5H9 + C5H10 <=> C10H19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (301, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.0742, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-CdCsCs +""", +) + +entry( + index = 460, + label = "C5H7-3 + C5H10 <=> C10H17-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.174, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-CdCdH +""", +) + +entry( + index = 461, + label = "C6H9-12 + C5H10 <=> C11H19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (71.379, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-CdCdCs +""", +) + +entry( + index = 462, + label = "C7H7-3 + C5H10 <=> C12H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6210, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.4299, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-CbHH +""", +) + +entry( + index = 463, + label = "C8H9 + C5H10 <=> C13H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1530, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.5011, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-CbCsH +""", +) + +entry( + index = 464, + label = "C9H11-15 + C5H10 <=> C14H21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (244, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.2418, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-CbCsCs +""", +) + +entry( + index = 465, + label = "C3H3 + C5H10 <=> C8H13-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5740, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.3839, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-CtHH +""", +) + +entry( + index = 466, + label = "C4H5-12 + C5H10 <=> C9H15-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1290, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.4593, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-CtCsH +""", +) + +entry( + index = 467, + label = "C5H7-5 + C5H10 <=> C10H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.5723, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CsJ-CtCsCs +""", +) + +entry( + index = 468, + label = "C2H3 + C5H10 <=> C7H13-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.7947, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CdsJ-H +""", +) + +entry( + index = 469, + label = "C3H5 + C5H10 <=> C8H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.91608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CdsJ-Cs +""", +) + +entry( + index = 470, + label = "C6H5 + C5H10 <=> C11H15-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;CbJ +""", +) + +entry( + index = 471, + label = "CH3 + C5H8-2 <=> C6H11-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-HHH +""", +) + +entry( + index = 472, + label = "C5H8-2 + C2H5 <=> C7H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1150, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.3511, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-CsHH +""", +) + +entry( + index = 473, + label = "C5H8-2 + C3H7-2 <=> C8H15-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (922, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.37216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-CsCsH +""", +) + +entry( + index = 474, + label = "C5H8-2 + C4H9 <=> C9H17-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (683, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.43088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-CsCsCs +""", +) + +entry( + index = 475, + label = "allyl + C5H8-2 <=> C8H13-16", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (23800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.0534, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-CdHH +""", +) + +entry( + index = 476, + label = "C4H7-2 + C5H8-2 <=> C9H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2080, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.0492, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-CdCsH +""", +) + +entry( + index = 477, + label = "C5H9 + C5H8-2 <=> C10H17-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (269, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.9907, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-CdCsCs +""", +) + +entry( + index = 478, + label = "C5H8-2 + C5H7-3 <=> C10H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4190, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (62.0906, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-CdCdH +""", +) + +entry( + index = 479, + label = "C6H9-12 + C5H8-2 <=> C11H17-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1430, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.3374, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-CdCdCs +""", +) + +entry( + index = 480, + label = "C5H8-2 + C7H7-3 <=> C12H15-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.3465, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-CbHH +""", +) + +entry( + index = 481, + label = "C5H8-2 + C8H9 <=> C13H17-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.4177, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-CbCsH +""", +) + +entry( + index = 482, + label = "C5H8-2 + C9H11-15 <=> C14H19-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (218, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.1583, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-CbCsCs +""", +) + +entry( + index = 483, + label = "C3H3 + C5H8-2 <=> C8H11-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.3005, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-CtHH +""", +) + +entry( + index = 484, + label = "C4H5-12 + C5H8-2 <=> C9H13-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1150, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.3758, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-CtCsH +""", +) + +entry( + index = 485, + label = "C5H7-5 + C5H8-2 <=> C10H15-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (295, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.5307, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CsJ-CtCsCs +""", +) + +entry( + index = 486, + label = "C2H3 + C5H8-2 <=> C7H11-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7740, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0.71128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CdsJ-H +""", +) + +entry( + index = 487, + label = "C3H5 + C5H8-2 <=> C8H13-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.16736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CdsJ-Cs +""", +) + +entry( + index = 488, + label = "C5H8-2 + C6H5 <=> C11H13-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-9.24664, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;CbJ +""", +) + +entry( + index = 489, + label = "CH3 + C6H10 <=> C7H13-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.9787, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-HHH +""", +) + +entry( + index = 490, + label = "C6H10 + C2H5 <=> C8H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.5938, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-CsHH +""", +) + +entry( + index = 491, + label = "C6H10 + C3H7-2 <=> C9H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1050, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.61488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-CsCsH +""", +) + +entry( + index = 492, + label = "C6H10 + C4H9 <=> C10H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (775, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.71544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-CsCsCs +""", +) + +entry( + index = 493, + label = "allyl + C6H10 <=> C9H15-13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (27200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.2961, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-CdHH +""", +) + +entry( + index = 494, + label = "C6H10 + C4H7-2 <=> C10H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.2919, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-CdCsH +""", +) + +entry( + index = 495, + label = "C6H10 + C5H9 <=> C11H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (305, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.2334, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-CdCsCs +""", +) + +entry( + index = 496, + label = "C5H7-3 + C6H10 <=> C11H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4760, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.3333, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-CdCdH +""", +) + +entry( + index = 497, + label = "C6H9-12 + C6H10 <=> C12H19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1630, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.5802, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-CdCdCs +""", +) + +entry( + index = 498, + label = "C6H10 + C7H7-3 <=> C13H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6290, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.5892, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-CbHH +""", +) + +entry( + index = 499, + label = "C6H10 + C8H9 <=> C14H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1550, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.6604, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-CbCsH +""", +) + +entry( + index = 500, + label = "C6H10 + C9H11-15 <=> C15H21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (247, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.401, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-CbCsCs +""", +) + +entry( + index = 501, + label = "C3H3 + C6H10 <=> C9H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5810, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.5432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-CtHH +""", +) + +entry( + index = 502, + label = "C4H5-12 + C6H10 <=> C10H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1310, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.6186, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-CtCsH +""", +) + +entry( + index = 503, + label = "C5H7-5 + C6H10 <=> C11H17-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (334, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.7734, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CsJ-CtCsCs +""", +) + +entry( + index = 504, + label = "C2H3 + C6H10 <=> C8H13-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.00416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 3. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CdsJ-H +""", +) + +entry( + index = 505, + label = "C3H5 + C6H10 <=> C9H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.92464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 20. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CdsJ-Cs +""", +) + +entry( + index = 506, + label = "C6H10 + C6H5 <=> C12H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-11.0039, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 20. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;CbJ +""", +) + +entry( + index = 507, + label = "CH3 + C7H10-3 <=> C8H13-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (39100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.2131, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +in his reaction type 20. Based on the recommendations of +[146] Allara, D.L.; Shaw, R. J Phys. Chem. Ref. Data 1980,9,523. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-HHH +""", +) + +entry( + index = 508, + label = "C7H10-3 + C2H5 <=> C9H15-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3980, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.82824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[94] Baulch,D.L.; Cobos,C.J.;Cox,R.A;Frank,P.;Hayman,G.;Just,T.;Kerr,J.A.;Murells,T.;Philling,M.J.;Troe,J.;Walker,R.W.; Warnatz, J. J Phys Chem. Ref. Data 1994,23,847. +literature review. C2H4 + H --> C2H5. C.D.W. divided rate expression by 2, to get rate of addition per site +pg.916-920: Discussion on evaluated data + +H+C2H4(+m) --> C2H5(+m): "The analysis of the rxn is based on theoretical fall-off + +curves and strong collision low pressure rate coefficients which were calculated +using a rxn threshold of 154.78 kJ/mol." The rate coefficient stored in RMG +is the high-pressure limit, k_inf. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-CsHH +""", +) + +entry( + index = 509, + label = "C7H10-3 + C3H7-2 <=> C10H17-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3190, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.84928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +literature review. C2H4 + CH3 --> n-C3H7. C.D.W. divided rate expression by 2, to get rate of addition per site +pg. 1191: Discussion on evaluated data + +Entry 18,16 (b) + +Recommended data is from other Review paper by Kerr and Parsonage (1972) + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-CsCsH +""", +) + +entry( + index = 510, + label = "C7H10-3 + C4H9 <=> C11H19-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[147] Knyazev,V.D.;Slagle,I.R. J Phys. Chem. 1996 100, 5318. +Pressure up to 10 atm. Excitation; thermal, analysis: mass spectrometry. C2H4 + C2H5--> n-C4H9. C.D.W. divided rate expression by 2, to get rate of addtion per site + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-CsCsCs +""", +) + +entry( + index = 511, + label = "C7H10-3 + allyl <=> C10H15-9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (82600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.5305, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[90] Tsang,W.J. Phys. Chem. Ref. Data 1987,16,471. +literature review. C2H4+ CH2OH --> CH2CH2CH2OH C.D.W. divided rate expression by 2, to get rate of addition per site +pg. 502: Discussion on evaluated data + +Entry 39,18 (a): No data available at the time. Author suggests rate coefficient expression + +of 8.0x10^-14 * exp(-3500/T) cm3/molecule/s noting rates of alkyl radical addition +to ethylene are similar (Kerr, J.A., Trotman-Dickenson, A.F.) +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-CdHH +""", +) + +entry( + index = 512, + label = "C7H10-3 + C4H7-2 <=> C11H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.5263, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[148] Weissman and Benson. Estimated values. Activation energy is a lower limit. Pressure 1.00 atm. +C2H4 + C2H3 --> CH2=CHCH2CH2 C.D.W. divided rate expression by 2, to get rate of addition per site + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-CdCsH +""", +) + +entry( + index = 513, + label = "C7H10-3 + C5H9 <=> C12H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (931, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.4678, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[89] Tsang et al. Literature Review. +C2H4 + OH --> CH2CH2OH C.D.W. divided rate expression by 2, to get rate of addition per site + +pg. 1189: Discussion on evaluated data (in theory) + +Online reference does not have pages 1188-1189; pages 1198-1199 come between +pages 1187&1190 and between 1197&1200 +Following discussion is only based on table (pg. 1097) that summarizes all evaluated + +data in the reference +Entry 18,6 (b) + +Table states rxn is pressure-dependent: C2H4+OH(+M)=C2H4OH(+M) + +Only data available in table is k=9.0x10^-12 +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-CdCsCs +""", +) + +entry( + index = 514, + label = "C5H7-3 + C7H10-3 <=> C12H17-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.5677, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[149] Tsang experiments and limited review. CH3CH=CH2 + H --> iso-C3H7 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-CdCdH +""", +) + +entry( + index = 515, + label = "C6H9-12 + C7H10-3 <=> C13H19-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4950, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.8146, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[150] Knayzev et al. Data derived from fitting to a complex mechanism. Pressure up to 10 atm. Excitation : flash photolysis, analysis : mass spectrometry +CH3CH=CH2 + CH3 --> sec-C4H9 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-CdCdCs +""", +) + +entry( + index = 516, + label = "C7H10-3 + C7H7-3 <=> C14H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (19200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.8236, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[93] Tsang literature review. CH3CH=CH2 + CH3 --> sec-C4H9 +pg.237-239: Discussion on evaluated data + +Entry 46,16(a): Recommended rate coefficient is that reported by Kerr and Parsonage (1972). + +Author notes that rxn is pressure dependent and lists fall-off ratios and +collision efficiencies; these are not stored in RMG. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-CbHH +""", +) + +entry( + index = 517, + label = "C7H10-3 + C8H9 <=> C15H19-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4710, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.8948, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[151] Barbe et al. Data is estimated. Pressure 0.04-0.26 atm. CH3CH=CH2 + .CH2CH=CH2 --> CH3CH(.)CH2CH2CH=CH2 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-CbCsH +""", +) + +entry( + index = 518, + label = "C7H10-3 + C9H11-15 <=> C16H21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (754, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.6354, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[93] Tsang literature review. CH3CH=CH2 + tert-C4H9 --> (CH3)3CCH2CH(.)CH3 +pg.247: Discussion on evaluated data + +Entry 46,44(terminal): Recommended rate coefficient is based on summary of data on alkyl + +radical addition to olefins (Kerr and Parsonage, 1972). +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-CbCsCs +""", +) + +entry( + index = 519, + label = "C3H3 + C7H10-3 <=> C10H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.7776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[152] Perrin et al. Data is estimated. Pressure 0.01-0.13 atm. +CH2=CHCH=CH2 + .CH3 --> CH2CH=CHCH2CH3 C.D.W. divied rate expression by 2, to get rate of addition per site. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-CtHH +""", +) + +entry( + index = 520, + label = "C4H5-12 + C7H10-3 <=> C11H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3990, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.853, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[153] Knayzev et al. Pressure ~ 0.01 atm. Excitation : thermal, analysis : GC Iso-C4H8 + CH3 --> (CH3)2CCH2CH3 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-CtCsH +""", +) + +entry( + index = 521, + label = "C5H7-5 + C7H10-3 <=> C12H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1020, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.0078, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[303] Seres et al. Data derived from fitting to a complex mechanism. Excitation : thermal, analysis : GC Iso-C4H8 + CH3 --> (CH3)2CCH2CH3 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CsJ-CtCsCs +""", +) + +entry( + index = 522, + label = "C2H3 + C7H10-3 <=> C9H13-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (26800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[149] Tsang experiments and limited review. CH3CH=CH2 + H --> n-C3H7 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CdsJ-H +""", +) + +entry( + index = 523, + label = "C3H5 + C7H10-3 <=> C10H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-5.69024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[147] Knyazev et al. Pressure up to 10 atm. Excitation : thermal, analysis : mass spectrometry. +CH3CH=CH2 + CH3 --> iso-C4H9 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CdsJ-Cs +""", +) + +entry( + index = 524, + label = "C7H10-3 + C6H5 <=> C13H15-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (42300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-14.7695, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[93] literature review. CH3CH=CH2 + CH3 --> iso-C4H9 +pg.237-239: Discussion on evaluated data + +Entry 46,16(b): Recommended rate coefficient is from reverse rate and equilibrium constant. + +Author notes that rxn is pressure dependent and lists fall-off ratios and +collision efficiencies; these are not stored in RMG. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;CbJ +""", +) + +entry( + index = 525, + label = "CH3 + C9H10-7 <=> C10H13-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3690, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.0998, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[155] Slagle et al. Data deriver from detailed balance/reverse rate. Pressure ~ 0.01 atm. +Iso-C4H8 + .CH3 --> (CH3)3CCH2 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-HHH +""", +) + +entry( + index = 526, + label = "C2H5 + C9H10-7 <=> C11H15-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (375, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.715, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-CsHH +""", +) + +entry( + index = 527, + label = "C9H10-7 + C3H7-2 <=> C12H17-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (301, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.6942, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-CsCsH +""", +) + +entry( + index = 528, + label = "C9H10-7 + C4H9 <=> C13H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (223, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.7947, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-CsCsCs +""", +) + +entry( + index = 529, + label = "allyl + C9H10-7 <=> C12H15-9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.4172, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-CdHH +""", +) + +entry( + index = 530, + label = "C4H7-2 + C9H10-7 <=> C13H17-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (679, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.413, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran et al. in his reaction type 3. Based on recommendations of Allara and Shaw. [146] + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-CdCsH +""", +) + +entry( + index = 531, + label = "C5H9 + C9H10-7 <=> C14H19-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (87.8, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.3127, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-CdCsCs +""", +) + +entry( + index = 532, + label = "C5H7-3 + C9H10-7 <=> C14H17-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1370, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (69.4126, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[156] Scherzer et al. Data derived from fitting to a complex mechanism. Pressure 0.04 atm. Excitation: thermal, analysis: GC. +CH2=C=CH2 + .CH3 --> CH3CH2C=CH2 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-CdCdH +""", +) + +entry( + index = 533, + label = "C6H9-12 + C9H10-7 <=> C15H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (467, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (68.6594, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[157] Tsang et al. Absolute Value Measured directly. Pressure 2 - 7 atm. Excitation: thermal, analysis : GC. +CH2=C=CH2 + H --> .CH2CH=CH2 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-CdCdCs +""", +) + +entry( + index = 534, + label = "C7H7-3 + C9H10-7 <=> C16H17-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1810, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.6685, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[158] Tsang. Data is estimated. Pressure 1.50-5.00 atm. CH2=C=CH2 + CH3 --> CH2C(CH3)=CH2 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-CbHH +""", +) + +entry( + index = 535, + label = "C8H9 + C9H10-7 <=> C17H19-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (445, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.7397, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran et al. In his reaction type 18. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-CbCsH +""", +) + +entry( + index = 536, + label = "C9H11-15 + C9H10-7 <=> C18H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (71.1, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.5222, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[8] Curran et al. In his reaction type 18. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-CbCsCs +""", +) + +entry( + index = 537, + label = "C3H3 + C9H10-7 <=> C12H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1670, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.6225, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[144] Bozzelli et al. Based upon CH3 addition to CO (Anastasi and Maw) + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-CtHH +""", +) + +entry( + index = 538, + label = "C4H5-12 + C9H10-7 <=> C13H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (377, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.6978, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[159] Curran et al. His estimation in DME oxidation modeling for ketohydroperoxide decomposition. +H2CO + HCO2. (formic acid radical) --> + .OCH2OCHO (ester) (Rxn. 338, p. 234) + +Verified by Greg Magoon; it is not immediately clear whether this rate constant is for high pressure limit, but based on other references to high pressure limit in the paper, I suspect that it is a high pressure limit value; also, note that CO_O group is used for H2CO...MRH and I have interpreted CO_O as referring to any carbonyl group + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-CtCsH +""", +) + +entry( + index = 539, + label = "C5H7-5 + C9H10-7 <=> C14H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (96.1, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.8527, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[160] Knoll et al. Data derived from fitting to a complex mechanism. Pressure 0.08 atm. Excitation : direct photolysis, analysis : mass spectrometry. +N-C3H7 + C2HO --> N-C4H9O + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CsJ-CtCsCs +""", +) + +entry( + index = 540, + label = "C2H3 + C9H10-7 <=> C11H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2530, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.07512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[161] Knoll et al. Absolute value measured directly. Pressure 0.28 - 1.17 atm. Excitation : thermal, analysis : mass spectrometry. +(CH3)2CO + .CH3 --> (CH3)3CO + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CdsJ-H +""", +) + +entry( + index = 541, + label = "C3H5 + C9H10-7 <=> C12H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.15464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[134] Warnatz literature review. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + H --> C2H3 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CdsJ-Cs +""", +) + +entry( + index = 542, + label = "C6H5 + C9H10-7 <=> C15H15-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3990, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.92464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[162] E.W.Diau and M.C.Lin. RRK(M) extrapolation. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + CH3 --> CH3CH=CH + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;CbJ +""", +) + +entry( + index = 543, + label = "CH3 + C10H12 <=> C11H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.4304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[163] Kerr et al. literature review. Pressure 0.03-0.20 atm. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + .C2H5 --> CH3CH2CH=CH + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-HHH +""", +) + +entry( + index = 544, + label = "C2H5 + C10H12 <=> C12H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (796, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.0455, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[93] Tsang et al. literature review. Pressure 0.03-0.20 atm. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + .CH2CH=CH2 --> CHCH2CH=CH + +pg.263: Discussion on evaluated data + +Entry 47,20(a): Recommended rate coefficient is estimated from the addition of alkyl + +radicals to C2H2. Author notes that this could be used as an upper limit for +cyclopentadiene formation. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-CsHH +""", +) + +entry( + index = 545, + label = "C10H12 + C3H7-2 <=> C13H19-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (638, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.0247, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[163] Kerr et al. literature review. Pressure 0.07-0.13 atm. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + Iso-C3H7 --> (CH3)2CHCH=CH + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-CsCsH +""", +) + +entry( + index = 546, + label = "C10H12 + C4H9 <=> C14H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (473, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.1253, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[164] Dominguez et al. Data derived from fitting to a complex mechanism. Pressure 0.01-0.32 atm. Excitation : direct photolysis, analysis : GC. +C2H2 + Tert-C4H9 --> (CH3)3CCH=CH C.D.W divided rate expression by 2, to get rate of addition per site. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-CsCsCs +""", +) + +entry( + index = 547, + label = "allyl + C10H12 <=> C13H17-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (16540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.7478, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[121] Weissman et al. Transition state theory. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + C2H3 --> CH2=CHCH=CH. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-CdHH +""", +) + +entry( + index = 548, + label = "C4H7-2 + C10H12 <=> C14H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.7436, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[165] Duran et al. Ab initio. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + C2H3 --> CH2=CHCH=CH. (Rxn. -5?) + +Verified by Greg Magoon: note: NIST seems to have values (http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:5 , which agree with RMG's original values) that are slightly diferent than this paper's values (p. 637); I can't seem to figure out where the NIST values are coming from (maybe Table 3?); therefore, I have changed rateLibrary to use paper parameters of 10^8.8 (/2) and 4.9 kcal/mol (these values seem to actually be taken from other publications, however), which I am assuming to be high-pressure values; also note that values from other sources are available in the NIST Kinetics Database + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-CdCsH +""", +) + +entry( + index = 549, + label = "C5H9 + C10H12 <=> C15H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (186, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.6433, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[165] Duran et al. Ab initio. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + CCH --> HC(tb)CCH=CH. (Rxn. 18?) + +NIST Record: http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:4 +Verified by Greg Magoon: it looks like value is taken from Rxn 18 of Table 3 (1E10), and is apparently non-pressure dependent (and non-temp dependent); based on the table, it looks like Ref. 42 in this paper may be the ultimate source of the value? + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-CdCsCs +""", +) + +entry( + index = 550, + label = "C5H7-3 + C10H12 <=> C15H19-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (68.7431, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[95] Baulch et al. literature review. C.D.W divided rate expression by 2, to get rate of addition per site. +C2H2 + .OH --> HOCH=CH + +pg.583-584: Discussion on evaluated data + +OH+C2H2(+m) --> C2H2OH(+m): "At temperatures below ~1100K and at atmospheric pressure, + +the addition channel becomes important and shows a strong pressure dependence. +The following parameters give a reasonable representation of the high temperature data +for k and are also compatible with Atkinson's analysis at low temperature ..." +RMG stores the recommended high-pressure limit rate coefficient, k_inf. + +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-CdCdH +""", +) + +entry( + index = 551, + label = "C6H9-12 + C10H12 <=> C16H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (991, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (67.99, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[166] Miller et al. Transition State Theory. C.D.W divided rate expression by 2, to get rate of addition per site. +Same reaction as #332, #333 ranked as more accurate in rate library than #332, but they are both from relatively old sources from the early '90s. + +C2H2 + .OH --> HOCH=CH + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-CdCdCs +""", +) + +entry( + index = 552, + label = "C7H7-3 + C10H12 <=> C17H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3830, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.999, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +[144] Bozzelli et al. Based upon CH3 addition to C2H2 (NIST) + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-CbHH +""", +) + +entry( + index = 553, + label = "C10H12 + C8H9 <=> C18H21-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (943, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.0702, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-CbCsH +""", +) + +entry( + index = 554, + label = "C9H11-15 + C10H12 <=> C19H23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (151, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.8527, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-CbCsCs +""", +) + +entry( + index = 555, + label = "C3H3 + C10H12 <=> C13H15-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.953, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-CtHH +""", +) + +entry( + index = 556, + label = "C4H5-12 + C10H12 <=> C14H17-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (799, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.0284, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-CtCsH +""", +) + +entry( + index = 557, + label = "C5H7-5 + C10H12 <=> C15H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (204, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.1833, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CsJ-CtCsCs +""", +) + +entry( + index = 558, + label = "C2H3 + C10H12 <=> C12H15-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.40568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CdsJ-H +""", +) + +entry( + index = 559, + label = "C3H5 + C10H12 <=> C13H17-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.4852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CdsJ-Cs +""", +) + +entry( + index = 560, + label = "C6H5 + C10H12 <=> C16H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8470, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.59408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;CbJ +""", +) + +entry( + index = 561, + label = "C5H6-4 + CH3 <=> C6H9-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.1084, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-HHH +""", +) + +entry( + index = 562, + label = "C5H6-4 + C2H5 <=> C7H11-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1490, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.7235, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-CsHH +""", +) + +entry( + index = 563, + label = "C5H6-4 + C3H7-2 <=> C8H13-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.70272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-CsCsH +""", +) + +entry( + index = 564, + label = "C5H6-4 + C4H9 <=> C9H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (885, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.80328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-CsCsCs +""", +) + +entry( + index = 565, + label = "C5H6-4 + allyl <=> C8H11-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (31000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.4258, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-CdHH +""", +) + +entry( + index = 566, + label = "C5H6-4 + C4H7-2 <=> C9H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.4216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-CdCsH +""", +) + +entry( + index = 567, + label = "C5H6-4 + C5H9 <=> C10H15-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (349, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.3213, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-CdCsCs +""", +) + +entry( + index = 568, + label = "C5H6-4 + C5H7-3 <=> C10H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.4211, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-CdCdH +""", +) + +entry( + index = 569, + label = "C5H6-4 + C6H9-12 <=> C11H15-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-CdCdCs +""", +) + +entry( + index = 570, + label = "C5H6-4 + C7H7-3 <=> C12H13-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.677, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-CbHH +""", +) + +entry( + index = 571, + label = "C5H6-4 + C8H9 <=> C13H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1770, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.7901, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-CbCsH +""", +) + +entry( + index = 572, + label = "C5H6-4 + C9H11-15 <=> C14H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (283, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.5307, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-CbCsCs +""", +) + +entry( + index = 573, + label = "C3H3 + C5H6-4 <=> C8H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6640, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.6729, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-CtHH +""", +) + +entry( + index = 574, + label = "C5H6-4 + C4H5-12 <=> C9H11-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.7064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-CtCsH +""", +) + +entry( + index = 575, + label = "C5H6-4 + C5H7-5 <=> C10H13-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (382, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.8613, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CsJ-CtCsCs +""", +) + +entry( + index = 576, + label = "C5H6-4 + C2H3 <=> C7H9-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0.08368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CdsJ-H +""", +) + +entry( + index = 577, + label = "C5H6-4 + C3H5 <=> C8H11-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5320, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.79496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CdsJ-Cs +""", +) + +entry( + index = 578, + label = "C5H6-4 + C6H5 <=> C11H11-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-9.91608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;CbJ +""", +) + +entry( + index = 579, + label = "C6H8-8 + CH3 <=> C7H11-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.7318, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-HHH +""", +) + +entry( + index = 580, + label = "C6H8-8 + C2H5 <=> C8H13-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1530, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.347, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-CsHH +""", +) + +entry( + index = 581, + label = "C6H8-8 + C3H7-2 <=> C9H15-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-CsCsH +""", +) + +entry( + index = 582, + label = "C6H8-8 + C4H9 <=> C10H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (906, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.42672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-CsCsCs +""", +) + +entry( + index = 583, + label = "C6H8-8 + allyl <=> C9H13-13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (31800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.0492, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-CdHH +""", +) + +entry( + index = 584, + label = "C6H8-8 + C4H7-2 <=> C10H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2760, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.045, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-CdCsH +""", +) + +entry( + index = 585, + label = "C6H8-8 + C5H9 <=> C11H17-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (357, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.9866, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-CdCsCs +""", +) + +entry( + index = 586, + label = "C6H8-8 + C5H7-3 <=> C11H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.0864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-CdCdH +""", +) + +entry( + index = 587, + label = "C6H8-8 + C6H9-12 <=> C12H17-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.3333, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-CdCdCs +""", +) + +entry( + index = 588, + label = "C6H8-8 + C7H7-3 <=> C13H15-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7350, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.3423, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-CbHH +""", +) + +entry( + index = 589, + label = "C6H8-8 + C8H9 <=> C14H17-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1810, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.4135, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-CbCsH +""", +) + +entry( + index = 590, + label = "C6H8-8 + C9H11-15 <=> C15H19-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (289, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.1542, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-CbCsCs +""", +) + +entry( + index = 591, + label = "C6H8-8 + C3H3 <=> C9H11-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.2963, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-CtHH +""", +) + +entry( + index = 592, + label = "C4H5-12 + C6H8-8 <=> C10H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1530, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.3717, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-CtCsH +""", +) + +entry( + index = 593, + label = "C5H7-5 + C6H8-8 <=> C11H15-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (391, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.5266, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CsJ-CtCsCs +""", +) + +entry( + index = 594, + label = "C6H8-8 + C2H3 <=> C8H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.29288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CdsJ-H +""", +) + +entry( + index = 595, + label = "C6H8-8 + C3H5 <=> C9H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5450, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.17152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CdsJ-Cs +""", +) + +entry( + index = 596, + label = "C6H8-8 + C6H5 <=> C12H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-10.2508, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;CbJ +""", +) + +entry( + index = 597, + label = "CH3 + C4H6-3 <=> C5H9-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.1331, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-HHH +""", +) + +entry( + index = 598, + label = "C4H6-3 + C2H5 <=> C6H11-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.7482, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-CsHH +""", +) + +entry( + index = 599, + label = "C4H6-3 + C3H7-2 <=> C7H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (883, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.7274, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-CsCsH +""", +) + +entry( + index = 600, + label = "C4H6-3 + C4H9 <=> C8H15-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (654, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-CsCsCs +""", +) + +entry( + index = 601, + label = "C4H6-3 + allyl <=> C7H11-22", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (22800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.4505, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-CdHH +""", +) + +entry( + index = 602, + label = "C4H6-3 + C4H7-2 <=> C8H13-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1990, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.4463, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-CdCsH +""", +) + +entry( + index = 603, + label = "C4H6-3 + C5H9 <=> C9H15-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (258, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.346, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-CdCsCs +""", +) + +entry( + index = 604, + label = "C4H6-3 + C5H7-3 <=> C9H13-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4020, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (77.4458, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-CdCdH +""", +) + +entry( + index = 605, + label = "C4H6-3 + C6H9-12 <=> C10H15-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1370, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (76.6927, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-CdCdCs +""", +) + +entry( + index = 606, + label = "C4H6-3 + C7H7-3 <=> C11H13-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.7018, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-CbHH +""", +) + +entry( + index = 607, + label = "C4H6-3 + C8H9 <=> C12H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.773, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-CbCsH +""", +) + +entry( + index = 608, + label = "C4H6-3 + C9H11-15 <=> C13H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (209, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.5554, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-CbCsCs +""", +) + +entry( + index = 609, + label = "C3H3 + C4H6-3 <=> C7H9-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.6558, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-CtHH +""", +) + +entry( + index = 610, + label = "C4H5-12 + C4H6-3 <=> C8H11-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.7311, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-CtCsH +""", +) + +entry( + index = 611, + label = "C5H7-5 + C4H6-3 <=> C9H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (282, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.886, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ-CtCsCs +""", +) + +entry( + index = 612, + label = "C2H3 + C4H6-3 <=> C6H9-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7420, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.1084, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CdsJ-H +""", +) + +entry( + index = 613, + label = "C4H6-3 + C3H5 <=> C7H11-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3930, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.1879, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CdsJ-Cs +""", +) + +entry( + index = 614, + label = "C4H6-3 + C6H5 <=> C10H11-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.10864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsH_Ca;CbJ +""", +) + +entry( + index = 615, + label = "CH3 + C4H8-2 <=> C5H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.6394, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-HHH +""", +) + +entry( + index = 616, + label = "C4H8-2 + C2H5 <=> C6H13-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (634, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.2545, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-CsHH +""", +) + +entry( + index = 617, + label = "C4H8-2 + C3H7-2 <=> C7H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (508, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.2755, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-CsCsH +""", +) + +entry( + index = 618, + label = "C4H8-2 + C4H9 <=> C8H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (376, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.3342, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-CsCsCs +""", +) + +entry( + index = 619, + label = "allyl + C4H8-2 <=> C7H13-15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (13160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.9567, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-CdHH +""", +) + +entry( + index = 620, + label = "C4H7-2 + C4H8-2 <=> C8H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1150, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.9526, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-CdCsH +""", +) + +entry( + index = 621, + label = "C5H9 + C4H8-2 <=> C9H17-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (148, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.8941, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-CdCsCs +""", +) + +entry( + index = 622, + label = "C5H7-3 + C4H8-2 <=> C9H15-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2310, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (78.9521, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-CdCdH +""", +) + +entry( + index = 623, + label = "C6H9-12 + C4H8-2 <=> C10H17-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (789, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (78.199, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-CdCdCs +""", +) + +entry( + index = 624, + label = "C7H7-3 + C4H8-2 <=> C11H15-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3050, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-CbHH +""", +) + +entry( + index = 625, + label = "C4H8-2 + C8H9 <=> C12H17-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (751, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.321, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-CbCsH +""", +) + +entry( + index = 626, + label = "C4H8-2 + C9H11-15 <=> C13H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.0617, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-CbCsCs +""", +) + +entry( + index = 627, + label = "C3H3 + C4H8-2 <=> C7H11-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2820, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.2038, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-CtHH +""", +) + +entry( + index = 628, + label = "C4H5-12 + C4H8-2 <=> C8H13-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (636, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.2374, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-CtCsH +""", +) + +entry( + index = 629, + label = "C5H7-5 + C4H8-2 <=> C9H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (162, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.3922, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CsJ-CtCsCs +""", +) + +entry( + index = 630, + label = "C2H3 + C4H8-2 <=> C6H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4270, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.6146, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CdsJ-H +""", +) + +entry( + index = 631, + label = "C3H5 + C4H8-2 <=> C7H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2260, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CdsJ-Cs +""", +) + +entry( + index = 632, + label = "C4H8-2 + C6H5 <=> C10H13-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6740, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.61488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;CbJ +""", +) + +entry( + index = 633, + label = "CH3 + C5H10-2 <=> C6H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6260, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.3423, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Mark Saeys, CBS-QB3 calculations,without hindered rotor treatment. + +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-HHH +""", +) + +entry( + index = 634, + label = "C2H5 + C5H10-2 <=> C7H15-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (636, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.9574, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Sandeep CBS-QB3 calculations + +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-CsHH +""", +) + +entry( + index = 635, + label = "C5H10-2 + C3H7-2 <=> C8H17-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (510, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.9366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-CsCsH +""", +) + +entry( + index = 636, + label = "C5H10-2 + C4H9 <=> C9H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (378, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.0372, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-CsCsCs +""", +) + +entry( + index = 637, + label = "allyl + C5H10-2 <=> C8H15-13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (13220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.6597, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-CdHH +""", +) + +entry( + index = 638, + label = "C4H7-2 + C5H10-2 <=> C9H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1150, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.6555, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-CdCsH +""", +) + +entry( + index = 639, + label = "C5H9 + C5H10-2 <=> C10H19-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (149, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.5552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-CdCsCs +""", +) + +entry( + index = 640, + label = "C5H7-3 + C5H10-2 <=> C10H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2320, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (77.655, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-CdCdH +""", +) + +entry( + index = 641, + label = "C6H9-12 + C5H10-2 <=> C11H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (793, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (76.9019, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-CdCdCs +""", +) + +entry( + index = 642, + label = "C7H7-3 + C5H10-2 <=> C12H17-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3070, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.911, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-CbHH +""", +) + +entry( + index = 643, + label = "C8H9 + C5H10-2 <=> C13H19-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (754, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.9822, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-CbCsH +""", +) + +entry( + index = 644, + label = "C9H11-15 + C5H10-2 <=> C14H21-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (121, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.7646, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-CbCsCs +""", +) + +entry( + index = 645, + label = "C3H3 + C5H10-2 <=> C8H13-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2830, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.865, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-CtHH +""", +) + +entry( + index = 646, + label = "C4H5-12 + C5H10-2 <=> C9H15-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (639, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.9403, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-CtCsH +""", +) + +entry( + index = 647, + label = "C5H7-5 + C5H10-2 <=> C10H17-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (163, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CsJ-CtCsCs +""", +) + +entry( + index = 648, + label = "C2H3 + C5H10-2 <=> C7H13-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4290, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CdsJ-H +""", +) + +entry( + index = 649, + label = "C3H5 + C5H10-2 <=> C8H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2270, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.3971, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CdsJ-Cs +""", +) + +entry( + index = 650, + label = "C6H5 + C5H10-2 <=> C11H15-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6770, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.31784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;CbJ +""", +) + +entry( + index = 651, + label = "CH3 + C6H12 <=> C7H15-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (15760, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.7106, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-HHH +""", +) + +entry( + index = 652, + label = "C2H5 + C6H12 <=> C8H17-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1602, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.3257, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-CsHH +""", +) + +entry( + index = 653, + label = "C3H7-2 + C6H12 <=> C9H19-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1284, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.3467, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-CsCsH +""", +) + +entry( + index = 654, + label = "C6H12 + C4H9 <=> C10H21", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (952, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.4054, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-CsCsCs +""", +) + +entry( + index = 655, + label = "allyl + C6H12 <=> C9H17-9", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (33280, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.0279, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-CdHH +""", +) + +entry( + index = 656, + label = "C4H7-2 + C6H12 <=> C10H19-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.0238, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-CdCsH +""", +) + +entry( + index = 657, + label = "C5H9 + C6H12 <=> C11H21", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (374, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.9653, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-CdCsCs +""", +) + +entry( + index = 658, + label = "C5H7-3 + C6H12 <=> C11H19-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (76.0651, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-CdCdH +""", +) + +entry( + index = 659, + label = "C6H9-12 + C6H12 <=> C12H21", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1994, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (75.2702, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-CdCdCs +""", +) + +entry( + index = 660, + label = "C7H7-3 + C6H12 <=> C13H19-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7720, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.321, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-CbHH +""", +) + +entry( + index = 661, + label = "C8H9 + C6H12 <=> C14H21-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1898, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.3922, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-CbCsH +""", +) + +entry( + index = 662, + label = "C9H11-15 + C6H12 <=> C15H23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (304, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.1329, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-CbCsCs +""", +) + +entry( + index = 663, + label = "C3H3 + C6H12 <=> C9H15-22", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.275, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-CtHH +""", +) + +entry( + index = 664, + label = "C4H5-12 + C6H12 <=> C10H17-14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1608, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.3504, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-CtCsH +""", +) + +entry( + index = 665, + label = "C5H7-5 + C6H12 <=> C11H19-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (410, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.4634, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CsJ-CtCsCs +""", +) + +entry( + index = 666, + label = "C2H3 + C6H12 <=> C8H15-15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10780, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.6858, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CdsJ-H +""", +) + +entry( + index = 667, + label = "C3H5 + C6H12 <=> C9H17-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5720, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CdsJ-Cs +""", +) + +entry( + index = 668, + label = "C6H5 + C6H12 <=> C12H17-16", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (17040, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.72792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;CbJ +""", +) + +entry( + index = 669, + label = "CH3 + C6H10-2 <=> C7H13-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7030, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.6271, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-HHH +""", +) + +entry( + index = 670, + label = "C6H10-2 + C2H5 <=> C8H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (714, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.2422, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-CsHH +""", +) + +entry( + index = 671, + label = "C6H10-2 + C3H7-2 <=> C9H17-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (573, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.2633, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-CsCsH +""", +) + +entry( + index = 672, + label = "C6H10-2 + C4H9 <=> C10H19-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (425, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.322, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-CsCsCs +""", +) + +entry( + index = 673, + label = "C6H10-2 + allyl <=> C9H15-23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (14840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.9445, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-CdHH +""", +) + +entry( + index = 674, + label = "C6H10-2 + C4H7-2 <=> C10H17-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1290, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.9403, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-CdCsH +""", +) + +entry( + index = 675, + label = "C6H10-2 + C5H9 <=> C11H19-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (167, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.8818, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-CdCsCs +""", +) + +entry( + index = 676, + label = "C6H10-2 + C5H7-3 <=> C11H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.9817, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-CdCdH +""", +) + +entry( + index = 677, + label = "C6H9-12 + C6H10-2 <=> C12H19-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (890, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.2286, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-CdCdCs +""", +) + +entry( + index = 678, + label = "C6H10-2 + C7H7-3 <=> C13H17-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.2376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-CbHH +""", +) + +entry( + index = 679, + label = "C6H10-2 + C8H9 <=> C14H19-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (847, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-CbCsH +""", +) + +entry( + index = 680, + label = "C6H10-2 + C9H11-15 <=> C15H21-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (135, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.0494, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-CbCsCs +""", +) + +entry( + index = 681, + label = "C3H3 + C6H10-2 <=> C9H13-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.1916, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-CtHH +""", +) + +entry( + index = 682, + label = "C4H5-12 + C6H10-2 <=> C10H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (717, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.267, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-CtCsH +""", +) + +entry( + index = 683, + label = "C5H7-5 + C6H10-2 <=> C11H17-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (183, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.4218, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CsJ-CtCsCs +""", +) + +entry( + index = 684, + label = "C2H3 + C6H10-2 <=> C8H13-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4810, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CdsJ-H +""", +) + +entry( + index = 685, + label = "C3H5 + C6H10-2 <=> C9H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2550, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CdsJ-Cs +""", +) + +entry( + index = 686, + label = "C6H10-2 + C6H5 <=> C12H15-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-5.35552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;CbJ +""", +) + +entry( + index = 687, + label = "CH3 + C7H12 <=> C8H15-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7980, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.8698, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-HHH +""", +) + +entry( + index = 688, + label = "C7H12 + C2H5 <=> C9H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (811, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.485, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-CsHH +""", +) + +entry( + index = 689, + label = "C7H12 + C3H7-2 <=> C10H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (650, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.506, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-CsCsH +""", +) + +entry( + index = 690, + label = "C7H12 + C4H9 <=> C11H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (482, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.60656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-CsCsCs +""", +) + +entry( + index = 691, + label = "allyl + C7H12 <=> C10H17-16", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (16860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.1872, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-CdHH +""", +) + +entry( + index = 692, + label = "C7H12 + C4H7-2 <=> C11H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1470, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.183, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-CdCsH +""", +) + +entry( + index = 693, + label = "C7H12 + C5H9 <=> C12H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (190, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.1246, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-CdCsCs +""", +) + +entry( + index = 694, + label = "C5H7-3 + C7H12 <=> C12H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2960, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.2244, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-CdCdH +""", +) + +entry( + index = 695, + label = "C6H9-12 + C7H12 <=> C13H21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (63.4713, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-CdCdCs +""", +) + +entry( + index = 696, + label = "C7H12 + C7H7-3 <=> C14H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3910, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.4803, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-CbHH +""", +) + +entry( + index = 697, + label = "C7H12 + C8H9 <=> C15H21-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (961, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.5515, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-CbCsH +""", +) + +entry( + index = 698, + label = "C7H12 + C9H11-15 <=> C16H23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (154, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.2922, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-CbCsCs +""", +) + +entry( + index = 699, + label = "C3H3 + C7H12 <=> C10H15-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.4343, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-CtHH +""", +) + +entry( + index = 700, + label = "C4H5-12 + C7H12 <=> C11H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (814, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.5097, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-CtCsH +""", +) + +entry( + index = 701, + label = "C5H7-5 + C7H12 <=> C12H19-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (208, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.6646, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CsJ-CtCsCs +""", +) + +entry( + index = 702, + label = "C2H3 + C7H12 <=> C9H15-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.84512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CdsJ-H +""", +) + +entry( + index = 703, + label = "C3H5 + C7H12 <=> C10H17-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.96648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CdsJ-Cs +""", +) + +entry( + index = 704, + label = "C7H12 + C6H5 <=> C13H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8630, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;CbJ +""", +) + +entry( + index = 705, + label = "CH3 + C8H12 <=> C9H15-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (24300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.1042, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-HHH +""", +) + +entry( + index = 706, + label = "C8H12 + C2H5 <=> C10H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2470, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.7194, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-CsHH +""", +) + +entry( + index = 707, + label = "C8H12 + C3H7-2 <=> C11H19-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1980, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.7404, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-CsCsH +""", +) + +entry( + index = 708, + label = "C8H12 + C4H9 <=> C12H21-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1470, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.79912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-CsCsCs +""", +) + +entry( + index = 709, + label = "C8H12 + allyl <=> C11H17-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (51400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.4216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-CdHH +""", +) + +entry( + index = 710, + label = "C8H12 + C4H7-2 <=> C12H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4470, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.4174, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-CdCsH +""", +) + +entry( + index = 711, + label = "C8H12 + C5H9 <=> C13H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (578, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.359, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-CdCsCs +""", +) + +entry( + index = 712, + label = "C5H7-3 + C8H12 <=> C13H19-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9020, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.4588, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-CdCdH +""", +) + +entry( + index = 713, + label = "C8H12 + C6H9-12 <=> C14H21-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3080, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.7057, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-CdCdCs +""", +) + +entry( + index = 714, + label = "C8H12 + C7H7-3 <=> C15H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.7147, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-CbHH +""", +) + +entry( + index = 715, + label = "C8H12 + C8H9 <=> C16H21-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2930, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.7859, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-CbCsH +""", +) + +entry( + index = 716, + label = "C8H12 + C9H11-15 <=> C17H23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (468, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.5266, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-CbCsCs +""", +) + +entry( + index = 717, + label = "C3H3 + C8H12 <=> C11H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.6687, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-CtHH +""", +) + +entry( + index = 718, + label = "C4H5-12 + C8H12 <=> C12H17-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.7441, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-CtCsH +""", +) + +entry( + index = 719, + label = "C5H7-5 + C8H12 <=> C13H19-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (633, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.8571, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CsJ-CtCsCs +""", +) + +entry( + index = 720, + label = "C2H3 + C8H12 <=> C10H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.92048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CdsJ-H +""", +) + +entry( + index = 721, + label = "C3H5 + C8H12 <=> C11H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8830, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.79912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CdsJ-Cs +""", +) + +entry( + index = 722, + label = "C8H12 + C6H5 <=> C14H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (26300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-10.8784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;CbJ +""", +) + +entry( + index = 723, + label = "CH3 + C10H12-2 <=> C11H15-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.991, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-HHH +""", +) + +entry( + index = 724, + label = "C2H5 + C10H12-2 <=> C12H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (233, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.6061, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-CsHH +""", +) + +entry( + index = 725, + label = "C10H12-2 + C3H7-2 <=> C13H19-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (187, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.5853, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-CsCsH +""", +) + +entry( + index = 726, + label = "C10H12-2 + C4H9 <=> C14H21-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (139, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.6858, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-CsCsCs +""", +) + +entry( + index = 727, + label = "allyl + C10H12-2 <=> C13H17-13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.3083, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-CdHH +""", +) + +entry( + index = 728, + label = "C4H7-2 + C10H12-2 <=> C14H19-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (422, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.3042, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-CdCsH +""", +) + +entry( + index = 729, + label = "C5H9 + C10H12-2 <=> C15H21-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (54.6, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.2038, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-CdCsCs +""", +) + +entry( + index = 730, + label = "C5H7-3 + C10H12-2 <=> C15H19-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (851, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (73.3037, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-CdCdH +""", +) + +entry( + index = 731, + label = "C6H9-12 + C10H12-2 <=> C16H21-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (291, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.5506, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-CdCdCs +""", +) + +entry( + index = 732, + label = "C7H7-3 + C10H12-2 <=> C17H19-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.5596, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-CbHH +""", +) + +entry( + index = 733, + label = "C10H12-2 + C8H9 <=> C18H21-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (276, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.6308, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-CbCsH +""", +) + +entry( + index = 734, + label = "C9H11-15 + C10H12-2 <=> C19H23-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (44.2, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.4133, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-CbCsCs +""", +) + +entry( + index = 735, + label = "C3H3 + C10H12-2 <=> C13H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1040, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.5136, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-CtHH +""", +) + +entry( + index = 736, + label = "C4H5-12 + C10H12-2 <=> C14H17-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (234, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.589, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-CtCsH +""", +) + +entry( + index = 737, + label = "C5H7-5 + C10H12-2 <=> C15H19-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (59.7, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.7438, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CsJ-CtCsCs +""", +) + +entry( + index = 738, + label = "C2H3 + C10H12-2 <=> C12H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.9662, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CdsJ-H +""", +) + +entry( + index = 739, + label = "C3H5 + C10H12-2 <=> C13H17-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (833, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.0458, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CdsJ-Cs +""", +) + +entry( + index = 740, + label = "C6H5 + C10H12-2 <=> C16H17-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.96648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;CbJ +""", +) + +entry( + index = 741, + label = "CH3 + C11H14 <=> C12H17-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4870, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.3215, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-HHH +""", +) + +entry( + index = 742, + label = "C2H5 + C11H14 <=> C13H19-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (495, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.9366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-CsHH +""", +) + +entry( + index = 743, + label = "C11H14 + C3H7-2 <=> C14H21-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (397, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.9158, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-CsCsH +""", +) + +entry( + index = 744, + label = "C11H14 + C4H9 <=> C15H23-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (294, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.0164, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-CsCsCs +""", +) + +entry( + index = 745, + label = "allyl + C11H14 <=> C14H19-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10280, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.6389, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-CdHH +""", +) + +entry( + index = 746, + label = "C4H7-2 + C11H14 <=> C15H21-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (895, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.6347, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-CdCsH +""", +) + +entry( + index = 747, + label = "C5H9 + C11H14 <=> C16H23-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (116, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.5344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-CdCsCs +""", +) + +entry( + index = 748, + label = "C5H7-3 + C11H14 <=> C16H21-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.6342, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-CdCdH +""", +) + +entry( + index = 749, + label = "C6H9-12 + C11H14 <=> C17H23-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (616, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (71.8811, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-CdCdCs +""", +) + +entry( + index = 750, + label = "C7H7-3 + C11H14 <=> C18H21-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.8902, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-CbHH +""", +) + +entry( + index = 751, + label = "C8H9 + C11H14 <=> C19H23-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (586, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.9614, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-CbCsH +""", +) + +entry( + index = 752, + label = "C9H11-15 + C11H14 <=> C20H25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (93.8, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.7438, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-CbCsCs +""", +) + +entry( + index = 753, + label = "C3H3 + C11H14 <=> C14H17-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.8442, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-CtHH +""", +) + +entry( + index = 754, + label = "C4H5-12 + C11H14 <=> C15H19-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (497, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.9195, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-CtCsH +""", +) + +entry( + index = 755, + label = "C5H7-5 + C11H14 <=> C16H21-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (127, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.0744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CsJ-CtCsCs +""", +) + +entry( + index = 756, + label = "C2H3 + C11H14 <=> C13H17-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CdsJ-H +""", +) + +entry( + index = 757, + label = "C3H5 + C11H14 <=> C14H19-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1770, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.3763, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CdsJ-Cs +""", +) + +entry( + index = 758, + label = "C6H5 + C11H14 <=> C17H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5260, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.29704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;CbJ +""", +) + +entry( + index = 759, + label = "C6H8-9 + CH3 <=> C7H11-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.9995, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-HHH +""", +) + +entry( + index = 760, + label = "C6H8-9 + C2H5 <=> C8H13-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (926, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.6146, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-CsHH +""", +) + +entry( + index = 761, + label = "C6H8-9 + C3H7-2 <=> C9H15-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (743, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.5938, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-CsCsH +""", +) + +entry( + index = 762, + label = "C6H8-9 + C4H9 <=> C10H17-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (550, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-CsCsCs +""", +) + +entry( + index = 763, + label = "C6H8-9 + allyl <=> C9H13-18", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (19240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.3169, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-CdHH +""", +) + +entry( + index = 764, + label = "C6H8-9 + C4H7-2 <=> C10H15-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.3127, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-CdCsH +""", +) + +entry( + index = 765, + label = "C6H8-9 + C5H9 <=> C11H17-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (217, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.2124, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-CdCsCs +""", +) + +entry( + index = 766, + label = "C6H8-9 + C5H7-3 <=> C11H15-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.3122, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-CdCdH +""", +) + +entry( + index = 767, + label = "C6H8-9 + C6H9-12 <=> C12H17-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1150, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.5591, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-CdCdCs +""", +) + +entry( + index = 768, + label = "C6H8-9 + C7H7-3 <=> C13H15-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.5682, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-CbHH +""", +) + +entry( + index = 769, + label = "C6H8-9 + C8H9 <=> C14H17-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.6812, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-CbCsH +""", +) + +entry( + index = 770, + label = "C6H8-9 + C9H11-15 <=> C15H19-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (176, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.4218, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-CbCsCs +""", +) + +entry( + index = 771, + label = "C6H8-9 + C3H3 <=> C9H11-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-CtHH +""", +) + +entry( + index = 772, + label = "C6H8-9 + C4H5-12 <=> C10H13-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (930, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.5975, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-CtCsH +""", +) + +entry( + index = 773, + label = "C6H8-9 + C5H7-5 <=> C11H15-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (237, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.7524, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CsJ-CtCsCs +""", +) + +entry( + index = 774, + label = "C6H8-9 + C2H3 <=> C8H11-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.9748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CdsJ-H +""", +) + +entry( + index = 775, + label = "C6H8-9 + C3H5 <=> C9H13-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3310, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.09616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CdsJ-Cs +""", +) + +entry( + index = 776, + label = "C6H8-9 + C6H5 <=> C12H13-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-6.02496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;CbJ +""", +) + +entry( + index = 777, + label = "C7H10-4 + CH3 <=> C8H13-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.623, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-HHH +""", +) + +entry( + index = 778, + label = "C7H10-4 + C2H5 <=> C9H15-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (948, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.2381, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-CsHH +""", +) + +entry( + index = 779, + label = "C7H10-4 + C3H7-2 <=> C10H17-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (761, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.2591, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-CsCsH +""", +) + +entry( + index = 780, + label = "C7H10-4 + C4H9 <=> C11H19-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (563, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.31784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-CsCsCs +""", +) + +entry( + index = 781, + label = "C7H10-4 + allyl <=> C10H15-18", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (19700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.9403, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-CdHH +""", +) + +entry( + index = 782, + label = "C7H10-4 + C4H7-2 <=> C11H17-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1720, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.9362, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-CdCsH +""", +) + +entry( + index = 783, + label = "C7H10-4 + C5H9 <=> C12H19-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (222, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.8777, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-CdCsCs +""", +) + +entry( + index = 784, + label = "C7H10-4 + C5H7-3 <=> C12H17-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.9775, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-CdCdH +""", +) + +entry( + index = 785, + label = "C7H10-4 + C6H9-12 <=> C13H19-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.2244, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-CdCdCs +""", +) + +entry( + index = 786, + label = "C7H10-4 + C7H7-3 <=> C14H17-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.2334, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-CbHH +""", +) + +entry( + index = 787, + label = "C7H10-4 + C8H9 <=> C15H19-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.3046, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-CbCsH +""", +) + +entry( + index = 788, + label = "C7H10-4 + C9H11-15 <=> C16H21-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.0453, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-CbCsCs +""", +) + +entry( + index = 789, + label = "C7H10-4 + C3H3 <=> C10H13-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.1874, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-CtHH +""", +) + +entry( + index = 790, + label = "C7H10-4 + C4H5-12 <=> C11H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (952, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.2628, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-CtCsH +""", +) + +entry( + index = 791, + label = "C7H10-4 + C5H7-5 <=> C12H17-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (243, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.4177, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CsJ-CtCsCs +""", +) + +entry( + index = 792, + label = "C7H10-4 + C2H3 <=> C9H13-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.59824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CdsJ-H +""", +) + +entry( + index = 793, + label = "C7H10-4 + C3H5 <=> C10H15-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.7196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CdsJ-Cs +""", +) + +entry( + index = 794, + label = "C7H10-4 + C6H5 <=> C13H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-6.35968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;CbJ +""", +) + +entry( + index = 795, + label = "CH3 + C5H8-3 <=> C6H11-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6740, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.0242, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-HHH +""", +) + +entry( + index = 796, + label = "C5H8-3 + C2H5 <=> C7H13-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (684, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.6394, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-CsHH +""", +) + +entry( + index = 797, + label = "C5H8-3 + C3H7-2 <=> C8H15-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (549, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.6186, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-CsCsH +""", +) + +entry( + index = 798, + label = "C5H8-3 + C4H9 <=> C9H17-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (407, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.7191, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-CsCsCs +""", +) + +entry( + index = 799, + label = "C5H8-3 + allyl <=> C8H13-28", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (14220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (62.3416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-CdHH +""", +) + +entry( + index = 800, + label = "C5H8-3 + C4H7-2 <=> C9H15-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.3374, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-CdCsH +""", +) + +entry( + index = 801, + label = "C5H8-3 + C5H9 <=> C10H17-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.2371, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-CdCsCs +""", +) + +entry( + index = 802, + label = "C5H8-3 + C5H7-3 <=> C10H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (81.337, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-CdCdH +""", +) + +entry( + index = 803, + label = "C5H8-3 + C6H9-12 <=> C11H17-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (852, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (80.5838, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-CdCdCs +""", +) + +entry( + index = 804, + label = "C5H8-3 + C7H7-3 <=> C12H15-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.5929, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-CbHH +""", +) + +entry( + index = 805, + label = "C5H8-3 + C8H9 <=> C13H17-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (811, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.6641, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-CbCsH +""", +) + +entry( + index = 806, + label = "C5H8-3 + C9H11-15 <=> C14H19-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (130, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.4466, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-CbCsCs +""", +) + +entry( + index = 807, + label = "C3H3 + C5H8-3 <=> C8H11-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3050, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.5469, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-CtHH +""", +) + +entry( + index = 808, + label = "C4H5-12 + C5H8-3 <=> C9H13-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (687, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.6222, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-CtCsH +""", +) + +entry( + index = 809, + label = "C5H7-5 + C5H8-3 <=> C10H15-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (175, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.7771, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ-CtCsCs +""", +) + +entry( + index = 810, + label = "C2H3 + C5H8-3 <=> C7H11-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.9995, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CdsJ-H +""", +) + +entry( + index = 811, + label = "C5H8-3 + C3H5 <=> C8H13-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.079, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CdsJ-Cs +""", +) + +entry( + index = 812, + label = "C5H8-3 + C6H5 <=> C11H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7280, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.99976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CbJ +""", +) + +entry( + index = 813, + label = "CH3 + C4H6-2 <=> C5H9-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (26400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.539, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-HHH +""", +) + +entry( + index = 814, + label = "C4H6-2 + C2H5 <=> C6H11-14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.1542, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-CsHH +""", +) + +entry( + index = 815, + label = "C4H6-2 + C3H7-2 <=> C7H13-20", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-CsCsH +""", +) + +entry( + index = 816, + label = "C4H6-2 + C4H9 <=> C8H15-19", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1596, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.2758, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-CsCsCs +""", +) + +entry( + index = 817, + label = "C4H6-2 + allyl <=> C7H11-27", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (56000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.8564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-CdHH +""", +) + +entry( + index = 818, + label = "C4H6-2 + C4H7-2 <=> C8H13-30", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.8522, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-CdCsH +""", +) + +entry( + index = 819, + label = "C4H6-2 + C5H9 <=> C9H15-30", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (628, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.7938, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-CdCsCs +""", +) + +entry( + index = 820, + label = "C4H6-2 + C5H7-3 <=> C9H13-22", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (74.8936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-CdCdH +""", +) + +entry( + index = 821, + label = "C6H9-12 + C4H6-2 <=> C10H15-22", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (74.1405, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-CdCdCs +""", +) + +entry( + index = 822, + label = "C4H6-2 + C7H7-3 <=> C11H13-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (12940, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.1495, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-CbHH +""", +) + +entry( + index = 823, + label = "C4H6-2 + C8H9 <=> C12H15-16", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.2207, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-CbCsH +""", +) + +entry( + index = 824, + label = "C4H6-2 + C9H11-15 <=> C13H17-17", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (510, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.9614, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-CbCsCs +""", +) + +entry( + index = 825, + label = "C3H3 + C4H6-2 <=> C7H9-37", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (11960, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.1035, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-CtHH +""", +) + +entry( + index = 826, + label = "C4H5-12 + C4H6-2 <=> C8H11-16", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.1789, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-CtCsH +""", +) + +entry( + index = 827, + label = "C5H7-5 + C4H6-2 <=> C9H13-23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (688, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.3338, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CsJ-CtCsCs +""", +) + +entry( + index = 828, + label = "C2H3 + C4H6-2 <=> C6H9-21", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (18100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.5143, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CdsJ-H +""", +) + +entry( + index = 829, + label = "C3H5 + C4H6-2 <=> C7H11-28", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.6357, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CdsJ-Cs +""", +) + +entry( + index = 830, + label = "C4H6-2 + C6H5 <=> C10H11-23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (28600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.5564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;CbJ +""", +) + +entry( + index = 831, + label = "CH3 + C5H8-4 <=> C6H11-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.242, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-HHH +""", +) + +entry( + index = 832, + label = "C5H8-4 + C2H5 <=> C7H13-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1350, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.8571, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-CsHH +""", +) + +entry( + index = 833, + label = "C5H8-4 + C3H7-2 <=> C8H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1080, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.8782, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-CsCsH +""", +) + +entry( + index = 834, + label = "C5H8-4 + C4H9 <=> C9H17-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (801, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.9369, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-CsCsCs +""", +) + +entry( + index = 835, + label = "C5H8-4 + allyl <=> C8H13-31", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (28000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.5594, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-CdHH +""", +) + +entry( + index = 836, + label = "C4H7-2 + C5H8-4 <=> C9H15-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.5552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-CdCsH +""", +) + +entry( + index = 837, + label = "C5H8-4 + C5H9 <=> C10H17-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (316, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.4967, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-CdCsCs +""", +) + +entry( + index = 838, + label = "C5H7-3 + C5H8-4 <=> C10H15-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (73.5966, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-CdCdH +""", +) + +entry( + index = 839, + label = "C5H8-4 + C6H9-12 <=> C11H17-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.8016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-CdCdCs +""", +) + +entry( + index = 840, + label = "C5H8-4 + C7H7-3 <=> C12H15-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.8525, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-CbHH +""", +) + +entry( + index = 841, + label = "C5H8-4 + C8H9 <=> C13H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.9237, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-CbCsH +""", +) + +entry( + index = 842, + label = "C5H8-4 + C9H11-15 <=> C14H19-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (256, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.6643, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-CbCsCs +""", +) + +entry( + index = 843, + label = "C3H3 + C5H8-4 <=> C8H11-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.8065, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-CtHH +""", +) + +entry( + index = 844, + label = "C4H5-12 + C5H8-4 <=> C9H13-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1350, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.8818, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-CtCsH +""", +) + +entry( + index = 845, + label = "C5H7-5 + C5H8-4 <=> C10H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (346, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.9949, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CsJ-CtCsCs +""", +) + +entry( + index = 846, + label = "C2H3 + C5H8-4 <=> C7H11-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9090, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.2173, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CdsJ-H +""", +) + +entry( + index = 847, + label = "C3H5 + C5H8-4 <=> C8H13-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4820, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.3386, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CdsJ-Cs +""", +) + +entry( + index = 848, + label = "C5H8-4 + C6H5 <=> C11H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.25936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;CbJ +""", +) + +entry( + index = 849, + label = "CH3 + C6H10-3 <=> C7H13-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.6521, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-HHH +""", +) + +entry( + index = 850, + label = "C6H10-3 + C2H5 <=> C8H15-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-CsHH +""", +) + +entry( + index = 851, + label = "C6H10-3 + C3H7-2 <=> C9H17-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-CsCsH +""", +) + +entry( + index = 852, + label = "C6H10-3 + C4H9 <=> C10H19-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.347, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-CsCsCs +""", +) + +entry( + index = 853, + label = "allyl + C6H10-3 <=> C9H15-32", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (35200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.9694, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-CdHH +""", +) + +entry( + index = 854, + label = "C6H10-3 + C4H7-2 <=> C10H17-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3070, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.9653, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-CdCsH +""", +) + +entry( + index = 855, + label = "C5H9 + C6H10-3 <=> C11H19-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (397, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.865, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-CdCsCs +""", +) + +entry( + index = 856, + label = "C6H10-3 + C5H7-3 <=> C11H17-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6190, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (71.9648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-CdCdH +""", +) + +entry( + index = 857, + label = "C6H9-12 + C6H10-3 <=> C12H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (71.2117, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-CdCdCs +""", +) + +entry( + index = 858, + label = "C6H10-3 + C7H7-3 <=> C13H17-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.2207, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-CbHH +""", +) + +entry( + index = 859, + label = "C6H10-3 + C8H9 <=> C14H19-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.2919, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-CbCsH +""", +) + +entry( + index = 860, + label = "C6H10-3 + C9H11-15 <=> C15H21-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (322, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.0744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-CbCsCs +""", +) + +entry( + index = 861, + label = "C3H3 + C6H10-3 <=> C9H13-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7560, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.1747, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-CtHH +""", +) + +entry( + index = 862, + label = "C4H5-12 + C6H10-3 <=> C10H15-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.2501, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-CtCsH +""", +) + +entry( + index = 863, + label = "C5H7-5 + C6H10-3 <=> C11H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (435, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.405, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CsJ-CtCsCs +""", +) + +entry( + index = 864, + label = "C2H3 + C6H10-3 <=> C8H13-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.6274, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CdsJ-H +""", +) + +entry( + index = 865, + label = "C3H5 + C6H10-3 <=> C9H15-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.70688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CdsJ-Cs +""", +) + +entry( + index = 866, + label = "C6H10-3 + C6H5 <=> C12H15-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0.6276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;CbJ +""", +) + +entry( + index = 867, + label = "CH3 + C6H8-3 <=> C7H11-30", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (29800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.5686, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-HHH +""", +) + +entry( + index = 868, + label = "C6H8-3 + C2H5 <=> C8H13-34", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3020, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.1838, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-CsHH +""", +) + +entry( + index = 869, + label = "C6H8-3 + C3H7-2 <=> C9H15-34", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2420, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.16296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-CsCsH +""", +) + +entry( + index = 870, + label = "C6H8-3 + C4H9 <=> C10H17-24", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.26352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-CsCsCs +""", +) + +entry( + index = 871, + label = "C6H8-3 + allyl <=> C9H13-26", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (62800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.886, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-CdHH +""", +) + +entry( + index = 872, + label = "C6H8-3 + C4H7-2 <=> C10H15-26", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.8818, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-CdCsH +""", +) + +entry( + index = 873, + label = "C5H9 + C6H8-3 <=> C11H17-19", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (708, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.8234, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-CdCsCs +""", +) + +entry( + index = 874, + label = "C6H8-3 + C5H7-3 <=> C11H15-25", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (11060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.8814, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-CdCdH +""", +) + +entry( + index = 875, + label = "C6H9-12 + C6H8-3 <=> C12H17-23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3780, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.1282, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-CdCdCs +""", +) + +entry( + index = 876, + label = "C6H8-3 + C7H7-3 <=> C13H15-15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (14600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.1373, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-CbHH +""", +) + +entry( + index = 877, + label = "C6H8-3 + C8H9 <=> C14H17-17", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3580, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.2503, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-CbCsH +""", +) + +entry( + index = 878, + label = "C6H8-3 + C9H11-15 <=> C15H19-14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (574, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.991, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-CbCsCs +""", +) + +entry( + index = 879, + label = "C3H3 + C6H8-3 <=> C9H11-23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (13500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.1331, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-CtHH +""", +) + +entry( + index = 880, + label = "C4H5-12 + C6H8-3 <=> C10H13-20", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3040, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.1666, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-CtCsH +""", +) + +entry( + index = 881, + label = "C5H7-5 + C6H8-3 <=> C11H15-26", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (776, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.3215, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CsJ-CtCsCs +""", +) + +entry( + index = 882, + label = "C2H3 + C6H8-3 <=> C8H11-18", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (20400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CdsJ-H +""", +) + +entry( + index = 883, + label = "C3H5 + C6H8-3 <=> C9H13-27", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10820, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.33472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CdsJ-Cs +""", +) + +entry( + index = 884, + label = "C6H8-3 + C6H5 <=> C12H13-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (32200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-9.45584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;CbJ +""", +) + +entry( + index = 885, + label = "CH3 + C7H10-5 <=> C8H13-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.8114, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-HHH +""", +) + +entry( + index = 886, + label = "C7H10-5 + C2H5 <=> C9H15-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1720, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.4265, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-CsHH +""", +) + +entry( + index = 887, + label = "C7H10-5 + C3H7-2 <=> C10H17-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.40568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-CsCsH +""", +) + +entry( + index = 888, + label = "C7H10-5 + C4H9 <=> C11H19-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1020, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.50624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-CsCsCs +""", +) + +entry( + index = 889, + label = "allyl + C7H10-5 <=> C10H15-27", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (35800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.1287, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-CdHH +""", +) + +entry( + index = 890, + label = "C7H10-5 + C4H7-2 <=> C11H17-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.1246, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-CdCsH +""", +) + +entry( + index = 891, + label = "C5H9 + C7H10-5 <=> C12H19-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (402, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.0661, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-CdCsCs +""", +) + +entry( + index = 892, + label = "C5H7-3 + C7H10-5 <=> C12H17-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6270, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.1241, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-CdCdH +""", +) + +entry( + index = 893, + label = "C6H9-12 + C7H10-5 <=> C13H19-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.371, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-CdCdCs +""", +) + +entry( + index = 894, + label = "C7H10-5 + C7H7-3 <=> C14H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8280, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.38, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-CbHH +""", +) + +entry( + index = 895, + label = "C7H10-5 + C8H9 <=> C15H19-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2040, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.493, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-CbCsH +""", +) + +entry( + index = 896, + label = "C7H10-5 + C9H11-15 <=> C16H21-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (326, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.2337, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-CbCsCs +""", +) + +entry( + index = 897, + label = "C3H3 + C7H10-5 <=> C10H13-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.3758, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-CtHH +""", +) + +entry( + index = 898, + label = "C4H5-12 + C7H10-5 <=> C11H15-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1730, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.4094, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-CtCsH +""", +) + +entry( + index = 899, + label = "C5H7-5 + C7H10-5 <=> C12H17-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.5642, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CsJ-CtCsCs +""", +) + +entry( + index = 900, + label = "C2H3 + C7H10-5 <=> C9H13-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.21336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CdsJ-H +""", +) + +entry( + index = 901, + label = "C3H5 + C7H10-5 <=> C10H15-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CdsJ-Cs +""", +) + +entry( + index = 902, + label = "C7H10-5 + C6H5 <=> C13H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-11.2131, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;CbJ +""", +) + +entry( + index = 903, + label = "CH3 + C8H10 <=> C9H13-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (51600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.0458, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-HHH +""", +) + +entry( + index = 904, + label = "C8H10 + C2H5 <=> C10H15-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.66088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-CsHH +""", +) + +entry( + index = 905, + label = "C8H10 + C3H7-2 <=> C11H17-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.64008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-CsCsH +""", +) + +entry( + index = 906, + label = "C8H10 + C4H9 <=> C12H19-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.25936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-CsCsCs +""", +) + +entry( + index = 907, + label = "C8H10 + allyl <=> C11H15-28", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (108800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.3631, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-CdHH +""", +) + +entry( + index = 908, + label = "C8H10 + C4H7-2 <=> C12H17-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.359, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-CdCsH +""", +) + +entry( + index = 909, + label = "C8H10 + C5H9 <=> C13H19-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1230, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.2586, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-CdCsCs +""", +) + +entry( + index = 910, + label = "C8H10 + C5H7-3 <=> C13H17-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (19100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.3585, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-CdCdH +""", +) + +entry( + index = 911, + label = "C8H10 + C6H9-12 <=> C14H19-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6530, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.6054, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-CdCdCs +""", +) + +entry( + index = 912, + label = "C8H10 + C7H7-3 <=> C15H17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (25200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-CbHH +""", +) + +entry( + index = 913, + label = "C8H10 + C8H9 <=> C16H19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6210, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.7274, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-CbCsH +""", +) + +entry( + index = 914, + label = "C8H10 + C9H11-15 <=> C17H21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (993, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.4681, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-CbCsCs +""", +) + +entry( + index = 915, + label = "C3H3 + C8H10 <=> C11H13-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (23300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.6102, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-CtHH +""", +) + +entry( + index = 916, + label = "C4H5-12 + C8H10 <=> C12H15-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5260, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.6438, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-CtCsH +""", +) + +entry( + index = 917, + label = "C5H7-5 + C8H10 <=> C13H17-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.7986, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CsJ-CtCsCs +""", +) + +entry( + index = 918, + label = "C2H3 + C8H10 <=> C10H13-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (35300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CdsJ-H +""", +) + +entry( + index = 919, + label = "C3H5 + C8H10 <=> C11H15-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CdsJ-Cs +""", +) + +entry( + index = 920, + label = "C8H10 + C6H5 <=> C14H15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (55700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-14.9787, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;CbJ +""", +) + +entry( + index = 921, + label = "CH3 + C10H10-15 <=> C11H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4870, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.8906, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-HHH +""", +) + +entry( + index = 922, + label = "C10H10-15 + C2H5 <=> C12H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (494, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.5058, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-CsHH +""", +) + +entry( + index = 923, + label = "C10H10-15 + C3H7-2 <=> C13H17-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (397, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.5268, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-CsCsH +""", +) + +entry( + index = 924, + label = "C10H10-15 + C4H9 <=> C14H19-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (294, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.5855, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-CsCsCs +""", +) + +entry( + index = 925, + label = "allyl + C10H10-15 <=> C13H15-17", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10280, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-CdHH +""", +) + +entry( + index = 926, + label = "C4H7-2 + C10H10-15 <=> C14H17-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (895, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.2038, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-CdCsH +""", +) + +entry( + index = 927, + label = "C10H10-15 + C5H9 <=> C15H19-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (116, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.1454, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-CdCsCs +""", +) + +entry( + index = 928, + label = "C5H7-3 + C10H10-15 <=> C15H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (69.2452, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-CdCdH +""", +) + +entry( + index = 929, + label = "C10H10-15 + C6H9-12 <=> C16H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (616, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (68.4502, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-CdCdCs +""", +) + +entry( + index = 930, + label = "C10H10-15 + C7H7-3 <=> C17H17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.5011, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-CbHH +""", +) + +entry( + index = 931, + label = "C10H10-15 + C8H9 <=> C18H19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (586, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.5723, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-CbCsH +""", +) + +entry( + index = 932, + label = "C10H10-15 + C9H11-15 <=> C19H21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (93.7, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.313, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-CbCsCs +""", +) + +entry( + index = 933, + label = "C3H3 + C10H10-15 <=> C13H13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.4551, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-CtHH +""", +) + +entry( + index = 934, + label = "C4H5-12 + C10H10-15 <=> C14H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (496, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.4886, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-CtCsH +""", +) + +entry( + index = 935, + label = "C5H7-5 + C10H10-15 <=> C15H17-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (127, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.6435, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CsJ-CtCsCs +""", +) + +entry( + index = 936, + label = "C2H3 + C10H10-15 <=> C12H13-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.86592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CdsJ-H +""", +) + +entry( + index = 937, + label = "C3H5 + C10H10-15 <=> C13H15-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1770, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.98728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CdsJ-Cs +""", +) + +entry( + index = 938, + label = "C10H10-15 + C6H5 <=> C16H15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5260, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;CbJ +""", +) + +entry( + index = 939, + label = "CH3 + C11H12 <=> C12H15-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.2212, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-HHH +""", +) + +entry( + index = 940, + label = "C11H12 + C2H5 <=> C13H17-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1050, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.8363, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-CsHH +""", +) + +entry( + index = 941, + label = "C11H12 + C3H7-2 <=> C14H19-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (841, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.8574, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-CsCsH +""", +) + +entry( + index = 942, + label = "C11H12 + C4H9 <=> C15H21-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (623, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.91608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-CsCsCs +""", +) + +entry( + index = 943, + label = "C11H12 + allyl <=> C14H17-20", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (21800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.5386, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-CdHH +""", +) + +entry( + index = 944, + label = "C4H7-2 + C11H12 <=> C15H19-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.5344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-CdCsH +""", +) + +entry( + index = 945, + label = "C11H12 + C5H9 <=> C16H21-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (245, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.4759, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-CdCsCs +""", +) + +entry( + index = 946, + label = "C5H7-3 + C11H12 <=> C16H19-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3830, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (68.5758, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-CdCdH +""", +) + +entry( + index = 947, + label = "C6H9-12 + C11H12 <=> C17H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1310, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (67.7808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-CdCdCs +""", +) + +entry( + index = 948, + label = "C11H12 + C7H7-3 <=> C18H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5050, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.8317, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-CbHH +""", +) + +entry( + index = 949, + label = "C11H12 + C8H9 <=> C19H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.9029, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-CbCsH +""", +) + +entry( + index = 950, + label = "C11H12 + C9H11-15 <=> C20H23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (199, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.6435, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-CbCsCs +""", +) + +entry( + index = 951, + label = "C3H3 + C11H12 <=> C14H15-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4670, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.7857, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-CtHH +""", +) + +entry( + index = 952, + label = "C4H5-12 + C11H12 <=> C15H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1050, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.8192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-CtCsH +""", +) + +entry( + index = 953, + label = "C5H7-5 + C11H12 <=> C16H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (269, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.9741, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CsJ-CtCsCs +""", +) + +entry( + index = 954, + label = "C2H3 + C11H12 <=> C13H15-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.19648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CdsJ-H +""", +) + +entry( + index = 955, + label = "C3H5 + C11H12 <=> C14H17-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3740, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.31784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CdsJ-Cs +""", +) + +entry( + index = 956, + label = "C11H12 + C6H5 <=> C17H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.76144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;CbJ +""", +) + +entry( + index = 957, + label = "C6H6-6 + CH3 <=> C7H9-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (19300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-HHH +""", +) + +entry( + index = 958, + label = "C6H6-6 + C2H5 <=> C8H11-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1960, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.5143, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-CsHH +""", +) + +entry( + index = 959, + label = "C6H6-6 + C3H7-2 <=> C9H13-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.53536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-CsCsH +""", +) + +entry( + index = 960, + label = "C6H6-6 + C4H9 <=> C10H15-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1170, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.59408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-CsCsCs +""", +) + +entry( + index = 961, + label = "C6H6-6 + allyl <=> C9H11-24", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (40800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.2166, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-CdHH +""", +) + +entry( + index = 962, + label = "C6H6-6 + C4H7-2 <=> C10H13-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3550, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.2124, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-CdCsH +""", +) + +entry( + index = 963, + label = "C6H6-6 + C5H9 <=> C11H15-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.1539, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-CdCsCs +""", +) + +entry( + index = 964, + label = "C6H6-6 + C5H7-3 <=> C11H13-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.2538, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-CdCdH +""", +) + +entry( + index = 965, + label = "C6H6-6 + C6H9-12 <=> C12H15-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2450, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.5006, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-CdCdCs +""", +) + +entry( + index = 966, + label = "C6H6-6 + C7H7-3 <=> C13H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.5097, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-CbHH +""", +) + +entry( + index = 967, + label = "C6H6-6 + C8H9 <=> C14H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.5809, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-CbCsH +""", +) + +entry( + index = 968, + label = "C6H6-6 + C9H11-15 <=> C15H17-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (372, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.3215, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-CbCsCs +""", +) + +entry( + index = 969, + label = "C3H3 + C6H6-6 <=> C9H9-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8740, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.4637, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-CtHH +""", +) + +entry( + index = 970, + label = "C4H5-12 + C6H6-6 <=> C10H11-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1970, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.539, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-CtCsH +""", +) + +entry( + index = 971, + label = "C6H6-6 + C5H7-5 <=> C11H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (503, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.6521, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CsJ-CtCsCs +""", +) + +entry( + index = 972, + label = "C6H6-6 + C2H3 <=> C8H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.12552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CdsJ-H +""", +) + +entry( + index = 973, + label = "C6H6-6 + C3H5 <=> C9H11-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.00416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CdsJ-Cs +""", +) + +entry( + index = 974, + label = "C6H6-6 + C6H5 <=> C12H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (20900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-10.0834, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;CbJ +""", +) + +entry( + index = 975, + label = "C7H8-16 + CH3 <=> C8H11-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (19800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.5645, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-HHH +""", +) + +entry( + index = 976, + label = "C7H8-16 + C2H5 <=> C9H13-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.1796, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-CsHH +""", +) + +entry( + index = 977, + label = "C7H8-16 + C3H7-2 <=> C10H15-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.1588, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-CsCsH +""", +) + +entry( + index = 978, + label = "C7H8-16 + C4H9 <=> C11H17-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1190, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.25936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-CsCsCs +""", +) + +entry( + index = 979, + label = "C7H8-16 + allyl <=> C10H13-24", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (41800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.8818, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-CdHH +""", +) + +entry( + index = 980, + label = "C7H8-16 + C4H7-2 <=> C11H15-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3640, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.8777, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-CdCsH +""", +) + +entry( + index = 981, + label = "C7H8-16 + C5H9 <=> C12H17-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (470, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.7774, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-CdCsCs +""", +) + +entry( + index = 982, + label = "C7H8-16 + C5H7-3 <=> C12H15-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.8772, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-CdCdH +""", +) + +entry( + index = 983, + label = "C7H8-16 + C6H9-12 <=> C13H17-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.1241, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-CdCdCs +""", +) + +entry( + index = 984, + label = "C7H8-16 + C7H7-3 <=> C14H15-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.1331, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-CbHH +""", +) + +entry( + index = 985, + label = "C7H8-16 + C8H9 <=> C15H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.2462, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-CbCsH +""", +) + +entry( + index = 986, + label = "C7H8-16 + C9H11-15 <=> C16H19-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (381, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.9868, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-CbCsCs +""", +) + +entry( + index = 987, + label = "C3H3 + C7H8-16 <=> C10H11-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8950, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.129, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-CtHH +""", +) + +entry( + index = 988, + label = "C7H8-16 + C4H5-12 <=> C11H13-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2020, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.1625, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-CtCsH +""", +) + +entry( + index = 989, + label = "C7H8-16 + C5H7-5 <=> C12H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (515, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.3174, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CsJ-CtCsCs +""", +) + +entry( + index = 990, + label = "C7H8-16 + C2H3 <=> C9H11-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.46024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CdsJ-H +""", +) + +entry( + index = 991, + label = "C7H8-16 + C3H5 <=> C10H13-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.33888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CdsJ-Cs +""", +) + +entry( + index = 992, + label = "C7H8-16 + C6H5 <=> C13H13-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;CbJ +""", +) + +entry( + index = 993, + label = "CH3 + C5H6-5 <=> C6H9-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.9239, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-HHH +""", +) + +entry( + index = 994, + label = "C5H6-5 + C2H5 <=> C7H11-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1450, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.539, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-CsHH +""", +) + +entry( + index = 995, + label = "C5H6-5 + C3H7-2 <=> C8H13-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.5601, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-CsCsH +""", +) + +entry( + index = 996, + label = "C5H6-5 + C4H9 <=> C9H15-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (862, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.6188, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-CsCsCs +""", +) + +entry( + index = 997, + label = "C5H6-5 + allyl <=> C8H11-21", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (30200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.2413, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-CdHH +""", +) + +entry( + index = 998, + label = "C5H6-5 + C4H7-2 <=> C9H13-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2630, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.2371, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-CdCsH +""", +) + +entry( + index = 999, + label = "C5H6-5 + C5H9 <=> C10H15-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (339, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.1786, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-CdCsCs +""", +) + +entry( + index = 1000, + label = "C5H6-5 + C5H7-3 <=> C10H13-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5290, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (77.2366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-CdCdH +""", +) + +entry( + index = 1001, + label = "C5H6-5 + C6H9-12 <=> C11H15-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1810, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (76.4835, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-CdCdCs +""", +) + +entry( + index = 1002, + label = "C5H6-5 + C7H7-3 <=> C12H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6990, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.5344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-CbHH +""", +) + +entry( + index = 1003, + label = "C5H6-5 + C8H9 <=> C13H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1720, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.6056, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-CbCsH +""", +) + +entry( + index = 1004, + label = "C5H6-5 + C9H11-15 <=> C14H17-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (275, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.3462, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-CbCsCs +""", +) + +entry( + index = 1005, + label = "C3H3 + C5H6-5 <=> C8H9-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.4884, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-CtHH +""", +) + +entry( + index = 1006, + label = "C4H5-12 + C5H6-5 <=> C9H11-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.5219, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-CtCsH +""", +) + +entry( + index = 1007, + label = "C5H7-5 + C5H6-5 <=> C10H13-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (372, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.6768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CsJ-CtCsCs +""", +) + +entry( + index = 1008, + label = "C2H3 + C5H6-5 <=> C7H9-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9770, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CdsJ-H +""", +) + +entry( + index = 1009, + label = "C5H6-5 + C3H5 <=> C8H11-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.0206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CdsJ-Cs +""", +) + +entry( + index = 1010, + label = "C5H6-5 + C6H5 <=> C11H11-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.94128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;CbJ +""", +) + +entry( + index = 1011, + label = "CH3 + C5H8-5 <=> C6H11-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6640, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.0159, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-HHH +""", +) + +entry( + index = 1012, + label = "C5H8-5 + C2H5 <=> C7H13-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (674, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.631, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-CsHH +""", +) + +entry( + index = 1013, + label = "C5H8-5 + C3H7-2 <=> C8H15-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (541, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.6102, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-CsCsH +""", +) + +entry( + index = 1014, + label = "C5H8-5 + C4H9 <=> C9H17-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.7108, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-CsCsCs +""", +) + +entry( + index = 1015, + label = "allyl + C5H8-5 <=> C8H13-37", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.3333, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-CdHH +""", +) + +entry( + index = 1016, + label = "C5H8-5 + C4H7-2 <=> C9H15-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.3291, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-CdCsH +""", +) + +entry( + index = 1017, + label = "C5H9 + C5H8-5 <=> C10H17-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (158, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.2288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-CdCsCs +""", +) + +entry( + index = 1018, + label = "C5H7-3 + C5H8-5 <=> C10H15-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (79.3286, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-CdCdH +""", +) + +entry( + index = 1019, + label = "C6H9-12 + C5H8-5 <=> C11H17-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (78.5755, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-CdCdCs +""", +) + +entry( + index = 1020, + label = "C5H8-5 + C7H7-3 <=> C12H15-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3250, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.5846, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-CbHH +""", +) + +entry( + index = 1021, + label = "C5H8-5 + C8H9 <=> C13H17-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (799, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.6558, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-CbCsH +""", +) + +entry( + index = 1022, + label = "C5H8-5 + C9H11-15 <=> C14H19-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (128, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.4382, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-CbCsCs +""", +) + +entry( + index = 1023, + label = "C3H3 + C5H8-5 <=> C8H11-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.5386, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-CtHH +""", +) + +entry( + index = 1024, + label = "C4H5-12 + C5H8-5 <=> C9H13-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (677, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.6139, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-CtCsH +""", +) + +entry( + index = 1025, + label = "C5H7-5 + C5H8-5 <=> C10H15-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (173, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CsJ-CtCsCs +""", +) + +entry( + index = 1026, + label = "C2H3 + C5H8-5 <=> C7H11-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.9912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CdsJ-H +""", +) + +entry( + index = 1027, + label = "C3H5 + C5H8-5 <=> C8H13-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2410, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.0707, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CdsJ-Cs +""", +) + +entry( + index = 1028, + label = "C5H8-5 + C6H5 <=> C11H13-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7170, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.99144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;CbJ +""", +) + +entry( + index = 1029, + label = "CH3 + C6H10-4 <=> C7H13-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.677, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-HHH +""", +) + +entry( + index = 1030, + label = "C6H10-4 + C2H5 <=> C8H15-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (677, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.2922, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-CsHH +""", +) + +entry( + index = 1031, + label = "C6H10-4 + C3H7-2 <=> C9H17-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (543, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.3132, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-CsCsH +""", +) + +entry( + index = 1032, + label = "C6H10-4 + C4H9 <=> C10H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (402, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.3719, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-CsCsCs +""", +) + +entry( + index = 1033, + label = "C6H10-4 + allyl <=> C9H15-38", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (14060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.9944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-CdHH +""", +) + +entry( + index = 1034, + label = "C6H10-4 + C4H7-2 <=> C10H17-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.9902, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-CdCsH +""", +) + +entry( + index = 1035, + label = "C5H9 + C6H10-4 <=> C11H19-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (158, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.9318, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-CdCsCs +""", +) + +entry( + index = 1036, + label = "C5H7-3 + C6H10-4 <=> C11H17-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2470, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (78.0316, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-CdCdH +""", +) + +entry( + index = 1037, + label = "C6H9-12 + C6H10-4 <=> C12H19-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (843, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (77.2785, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-CdCdCs +""", +) + +entry( + index = 1038, + label = "C6H10-4 + C7H7-3 <=> C13H17-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3260, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.2875, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-CbHH +""", +) + +entry( + index = 1039, + label = "C6H10-4 + C8H9 <=> C14H19-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (802, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.3587, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-CbCsH +""", +) + +entry( + index = 1040, + label = "C6H10-4 + C9H11-15 <=> C15H21-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (128, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.0994, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-CbCsCs +""", +) + +entry( + index = 1041, + label = "C3H3 + C6H10-4 <=> C9H13-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.2415, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-CtHH +""", +) + +entry( + index = 1042, + label = "C4H5-12 + C6H10-4 <=> C10H15-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.3169, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-CtCsH +""", +) + +entry( + index = 1043, + label = "C5H7-5 + C6H10-4 <=> C11H17-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (173, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.4718, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CsJ-CtCsCs +""", +) + +entry( + index = 1044, + label = "C2H3 + C6H10-4 <=> C8H13-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4560, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.6523, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CdsJ-H +""", +) + +entry( + index = 1045, + label = "C3H5 + C6H10-4 <=> C9H15-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2420, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.7737, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CdsJ-Cs +""", +) + +entry( + index = 1046, + label = "C6H10-4 + C6H5 <=> C12H15-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;CbJ +""", +) + +entry( + index = 1047, + label = "CH3 + C7H12-2 <=> C8H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.0871, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-HHH +""", +) + +entry( + index = 1048, + label = "C7H12-2 + C2H5 <=> C9H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (851, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.7022, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-CsHH +""", +) + +entry( + index = 1049, + label = "C7H12-2 + C3H7-2 <=> C10H19-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (683, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.6814, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-CsCsH +""", +) + +entry( + index = 1050, + label = "C7H12-2 + C4H9 <=> C11H21-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (506, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.782, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-CsCsCs +""", +) + +entry( + index = 1051, + label = "allyl + C7H12-2 <=> C10H17-28", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (17700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.4045, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-CdHH +""", +) + +entry( + index = 1052, + label = "C7H12-2 + C4H7-2 <=> C11H19-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.4003, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-CdCsH +""", +) + +entry( + index = 1053, + label = "C7H12-2 + C5H9 <=> C12H21-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (199, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.3418, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-CdCsCs +""", +) + +entry( + index = 1054, + label = "C7H12-2 + C5H7-3 <=> C12H19-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (76.3998, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-CdCdH +""", +) + +entry( + index = 1055, + label = "C6H9-12 + C7H12-2 <=> C13H21-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (75.6467, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-CdCdCs +""", +) + +entry( + index = 1056, + label = "C7H12-2 + C7H7-3 <=> C14H19-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.6558, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-CbHH +""", +) + +entry( + index = 1057, + label = "C7H12-2 + C8H9 <=> C15H21-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-CbCsH +""", +) + +entry( + index = 1058, + label = "C7H12-2 + C9H11-15 <=> C16H23-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (161, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.5094, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-CbCsCs +""", +) + +entry( + index = 1059, + label = "C3H3 + C7H12-2 <=> C10H15-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.6516, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-CtHH +""", +) + +entry( + index = 1060, + label = "C4H5-12 + C7H12-2 <=> C11H17-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (855, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.6851, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-CtCsH +""", +) + +entry( + index = 1061, + label = "C5H7-5 + C7H12-2 <=> C12H19-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (218, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CsJ-CtCsCs +""", +) + +entry( + index = 1062, + label = "C2H3 + C7H12-2 <=> C9H15-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5730, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CdsJ-H +""", +) + +entry( + index = 1063, + label = "C3H5 + C7H12-2 <=> C10H17-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3040, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.1838, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CdsJ-Cs +""", +) + +entry( + index = 1064, + label = "C7H12-2 + C6H5 <=> C13H17-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.06264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;CbJ +""", +) + +entry( + index = 1065, + label = "CH3 + C7H10-6 <=> C8H13-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.0037, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-HHH +""", +) + +entry( + index = 1066, + label = "C7H10-6 + C2H5 <=> C9H15-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (760, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.6188, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-CsHH +""", +) + +entry( + index = 1067, + label = "C7H10-6 + C3H7-2 <=> C10H17-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.6398, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-CsCsH +""", +) + +entry( + index = 1068, + label = "C7H10-6 + C4H9 <=> C11H19-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (451, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.69856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-CsCsCs +""", +) + +entry( + index = 1069, + label = "allyl + C7H10-6 <=> C10H15-37", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (15800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.321, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-CdHH +""", +) + +entry( + index = 1070, + label = "C4H7-2 + C7H10-6 <=> C11H17-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.3169, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-CdCsH +""", +) + +entry( + index = 1071, + label = "C5H9 + C7H10-6 <=> C12H19-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (178, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.2584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-CdCsCs +""", +) + +entry( + index = 1072, + label = "C7H10-6 + C5H7-3 <=> C12H17-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2770, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (66.3164, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-CdCdH +""", +) + +entry( + index = 1073, + label = "C6H9-12 + C7H10-6 <=> C13H19-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (947, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.5633, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-CdCdCs +""", +) + +entry( + index = 1074, + label = "C7H10-6 + C7H7-3 <=> C14H17-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.5723, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-CbHH +""", +) + +entry( + index = 1075, + label = "C7H10-6 + C8H9 <=> C15H19-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.6854, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-CbCsH +""", +) + +entry( + index = 1076, + label = "C7H10-6 + C9H11-15 <=> C16H21-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (144, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.426, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-CbCsCs +""", +) + +entry( + index = 1077, + label = "C3H3 + C7H10-6 <=> C10H13-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.5682, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-CtHH +""", +) + +entry( + index = 1078, + label = "C4H5-12 + C7H10-6 <=> C11H15-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (763, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.6017, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-CtCsH +""", +) + +entry( + index = 1079, + label = "C5H7-5 + C7H10-6 <=> C12H17-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (195, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.7566, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CsJ-CtCsCs +""", +) + +entry( + index = 1080, + label = "C2H3 + C7H10-6 <=> C9H13-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CdsJ-H +""", +) + +entry( + index = 1081, + label = "C3H5 + C7H10-6 <=> C10H15-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2710, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.10032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CdsJ-Cs +""", +) + +entry( + index = 1082, + label = "C7H10-6 + C6H5 <=> C13H15-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8090, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;CbJ +""", +) + +entry( + index = 1083, + label = "CH3 + C8H12-2 <=> C9H15-42", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (16980, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-HHH +""", +) + +entry( + index = 1084, + label = "C8H12-2 + C2H5 <=> C10H17-31", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1724, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.8615, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-CsHH +""", +) + +entry( + index = 1085, + label = "C8H12-2 + C3H7-2 <=> C11H19-16", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1384, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.8826, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-CsCsH +""", +) + +entry( + index = 1086, + label = "C8H12-2 + C4H9 <=> C12H21-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1024, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.94128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-CsCsCs +""", +) + +entry( + index = 1087, + label = "allyl + C8H12-2 <=> C11H17-28", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (35840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.5638, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-CdHH +""", +) + +entry( + index = 1088, + label = "C8H12-2 + C4H7-2 <=> C12H19-15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.5596, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-CdCsH +""", +) + +entry( + index = 1089, + label = "C8H12-2 + C5H9 <=> C13H21-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (404, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.5011, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-CdCsCs +""", +) + +entry( + index = 1090, + label = "C5H7-3 + C8H12-2 <=> C13H19-19", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.601, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-CdCdH +""", +) + +entry( + index = 1091, + label = "C6H9-12 + C8H12-2 <=> C14H21-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (63.806, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-CdCdCs +""", +) + +entry( + index = 1092, + label = "C8H12-2 + C7H7-3 <=> C15H19-19", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8320, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.8569, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-CbHH +""", +) + +entry( + index = 1093, + label = "C8H12-2 + C8H9 <=> C16H21-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2040, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.9281, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-CbCsH +""", +) + +entry( + index = 1094, + label = "C8H12-2 + C9H11-15 <=> C17H23-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (328, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.6687, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-CbCsCs +""", +) + +entry( + index = 1095, + label = "C3H3 + C8H12-2 <=> C11H15-34", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.8109, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-CtHH +""", +) + +entry( + index = 1096, + label = "C4H5-12 + C8H12-2 <=> C12H17-30", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1732, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.8444, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-CtCsH +""", +) + +entry( + index = 1097, + label = "C5H7-5 + C8H12-2 <=> C13H19-20", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (442, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.9993, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CsJ-CtCsCs +""", +) + +entry( + index = 1098, + label = "C2H3 + C8H12-2 <=> C10H15-39", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (11620, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.22168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CdsJ-H +""", +) + +entry( + index = 1099, + label = "C3H5 + C8H12-2 <=> C11H17-29", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.34304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CdsJ-Cs +""", +) + +entry( + index = 1100, + label = "C8H12-2 + C6H5 <=> C14H17-24", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (18360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-6.73624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;CbJ +""", +) + +entry( + index = 1101, + label = "CH3 + C9H12 <=> C10H15-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (25900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-HHH +""", +) + +entry( + index = 1102, + label = "C9H12 + C2H5 <=> C11H17-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2630, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.0959, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-CsHH +""", +) + +entry( + index = 1103, + label = "C9H12 + C3H7-2 <=> C12H19-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.11696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-CsCsH +""", +) + +entry( + index = 1104, + label = "C9H12 + C4H9 <=> C13H21-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1560, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.17568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-CsCsCs +""", +) + +entry( + index = 1105, + label = "C9H12 + allyl <=> C12H17-31", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (54600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.7982, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-CdHH +""", +) + +entry( + index = 1106, + label = "C9H12 + C4H7-2 <=> C13H19-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4760, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.794, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-CdCsH +""", +) + +entry( + index = 1107, + label = "C9H12 + C5H9 <=> C14H21-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (615, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.7355, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-CdCsCs +""", +) + +entry( + index = 1108, + label = "C9H12 + C5H7-3 <=> C14H19-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9590, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.7935, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-CdCdH +""", +) + +entry( + index = 1109, + label = "C9H12 + C6H9-12 <=> C15H21-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3270, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.0404, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-CdCdCs +""", +) + +entry( + index = 1110, + label = "C9H12 + C7H7-3 <=> C16H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.0494, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-CbHH +""", +) + +entry( + index = 1111, + label = "C9H12 + C8H9 <=> C17H21-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.1625, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-CbCsH +""", +) + +entry( + index = 1112, + label = "C9H12 + C9H11-15 <=> C18H23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (498, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.9031, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-CbCsCs +""", +) + +entry( + index = 1113, + label = "C3H3 + C9H12 <=> C12H15-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.0453, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-CtHH +""", +) + +entry( + index = 1114, + label = "C4H5-12 + C9H12 <=> C13H17-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2640, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.0788, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-CtCsH +""", +) + +entry( + index = 1115, + label = "C5H7-5 + C9H12 <=> C14H19-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (673, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.2337, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CsJ-CtCsCs +""", +) + +entry( + index = 1116, + label = "C2H3 + C9H12 <=> C11H15-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CdsJ-H +""", +) + +entry( + index = 1117, + label = "C3H5 + C9H12 <=> C12H17-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.42256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CdsJ-Cs +""", +) + +entry( + index = 1118, + label = "C9H12 + C6H5 <=> C15H17-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (28000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-10.5437, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;CbJ +""", +) + +entry( + index = 1119, + label = "CH3 + C11H12-2 <=> C12H15-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.3257, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-HHH +""", +) + +entry( + index = 1120, + label = "C11H12-2 + C2H5 <=> C13H17-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (248, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.9408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-CsHH +""", +) + +entry( + index = 1121, + label = "C11H12-2 + C3H7-2 <=> C14H19-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (199, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.9618, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-CsCsH +""", +) + +entry( + index = 1122, + label = "C11H12-2 + C4H9 <=> C15H21-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (147, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.0206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-CsCsCs +""", +) + +entry( + index = 1123, + label = "C11H12-2 + allyl <=> C14H17-25", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.643, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-CdHH +""", +) + +entry( + index = 1124, + label = "C11H12-2 + C4H7-2 <=> C15H19-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (449, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.6389, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-CdCsH +""", +) + +entry( + index = 1125, + label = "C11H12-2 + C5H9 <=> C16H21-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (58.1, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.5804, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-CdCsCs +""", +) + +entry( + index = 1126, + label = "C5H7-3 + C11H12-2 <=> C16H19-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (905, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (73.6802, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-CdCdH +""", +) + +entry( + index = 1127, + label = "C6H9-12 + C11H12-2 <=> C17H21-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (309, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.9271, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-CdCdCs +""", +) + +entry( + index = 1128, + label = "C11H12-2 + C7H7-3 <=> C18H19-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.9362, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-CbHH +""", +) + +entry( + index = 1129, + label = "C11H12-2 + C8H9 <=> C19H21-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (294, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.0074, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-CbCsH +""", +) + +entry( + index = 1130, + label = "C11H12-2 + C9H11-15 <=> C20H23-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (47, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-CbCsCs +""", +) + +entry( + index = 1131, + label = "C3H3 + C11H12-2 <=> C14H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.8902, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-CtHH +""", +) + +entry( + index = 1132, + label = "C4H5-12 + C11H12-2 <=> C15H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (249, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.9655, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-CtCsH +""", +) + +entry( + index = 1133, + label = "C5H7-5 + C11H12-2 <=> C16H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (63.5, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.0786, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CsJ-CtCsCs +""", +) + +entry( + index = 1134, + label = "C2H3 + C11H12-2 <=> C13H15-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1670, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.301, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CdsJ-H +""", +) + +entry( + index = 1135, + label = "C3H5 + C11H12-2 <=> C14H17-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (886, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.4223, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CdsJ-Cs +""", +) + +entry( + index = 1136, + label = "C11H12-2 + C6H5 <=> C17H17-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2640, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.34304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;CbJ +""", +) + +entry( + index = 1137, + label = "CH3 + C12H14 <=> C13H17-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.6562, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-HHH +""", +) + +entry( + index = 1138, + label = "C12H14 + C2H5 <=> C14H19-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (526, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.2714, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-CsHH +""", +) + +entry( + index = 1139, + label = "C12H14 + C3H7-2 <=> C15H21-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (422, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.2924, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-CsCsH +""", +) + +entry( + index = 1140, + label = "C12H14 + C4H9 <=> C16H23-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (313, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.3511, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-CsCsCs +""", +) + +entry( + index = 1141, + label = "C12H14 + allyl <=> C15H19-21", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10940, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.9736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-CdHH +""", +) + +entry( + index = 1142, + label = "C12H14 + C4H7-2 <=> C16H21-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (952, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.9694, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-CdCsH +""", +) + +entry( + index = 1143, + label = "C12H14 + C5H9 <=> C17H23-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (123, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.911, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-CdCsCs +""", +) + +entry( + index = 1144, + label = "C12H14 + C5H7-3 <=> C17H21-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (73.0108, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-CdCdH +""", +) + +entry( + index = 1145, + label = "C6H9-12 + C12H14 <=> C18H23-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (655, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.2577, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-CdCdCs +""", +) + +entry( + index = 1146, + label = "C12H14 + C7H7-3 <=> C19H21-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2530, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.2667, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-CbHH +""", +) + +entry( + index = 1147, + label = "C12H14 + C8H9 <=> C20H23-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (623, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.3379, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-CbCsH +""", +) + +entry( + index = 1148, + label = "C12H14 + C9H11-15 <=> C21H25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (99.7, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.0786, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-CbCsCs +""", +) + +entry( + index = 1149, + label = "C3H3 + C12H14 <=> C15H17-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.2207, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-CtHH +""", +) + +entry( + index = 1150, + label = "C4H5-12 + C12H14 <=> C16H19-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (528, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.2961, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-CtCsH +""", +) + +entry( + index = 1151, + label = "C5H7-5 + C12H14 <=> C17H21-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (135, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.4091, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CsJ-CtCsCs +""", +) + +entry( + index = 1152, + label = "C2H3 + C12H14 <=> C14H17-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.6315, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CdsJ-H +""", +) + +entry( + index = 1153, + label = "C3H5 + C12H14 <=> C15H19-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1880, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.7529, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CdsJ-Cs +""", +) + +entry( + index = 1154, + label = "C12H14 + C6H5 <=> C18H19-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;CbJ +""", +) + +entry( + index = 1155, + label = "C7H8-17 + CH3 <=> C8H11-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.3342, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-HHH +""", +) + +entry( + index = 1156, + label = "C7H8-17 + C2H5 <=> C9H13-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (985, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.9912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-CsHH +""", +) + +entry( + index = 1157, + label = "C7H8-17 + C3H7-2 <=> C10H15-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-CsCsH +""", +) + +entry( + index = 1158, + label = "C7H8-17 + C4H9 <=> C11H17-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (585, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.07096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-CsCsCs +""", +) + +entry( + index = 1159, + label = "C7H8-17 + allyl <=> C10H13-29", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (20400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.6516, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-CdHH +""", +) + +entry( + index = 1160, + label = "C7H8-17 + C4H7-2 <=> C11H15-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1780, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.6474, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-CdCsH +""", +) + +entry( + index = 1161, + label = "C7H8-17 + C5H9 <=> C12H17-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (231, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.589, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-CdCsCs +""", +) + +entry( + index = 1162, + label = "C7H8-17 + C5H7-3 <=> C12H15-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3590, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.6888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-CdCdH +""", +) + +entry( + index = 1163, + label = "C7H8-17 + C6H9-12 <=> C13H17-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1230, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.9357, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-CdCdCs +""", +) + +entry( + index = 1164, + label = "C7H8-17 + C7H7-3 <=> C14H15-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4750, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.9447, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-CbHH +""", +) + +entry( + index = 1165, + label = "C7H8-17 + C8H9 <=> C15H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1170, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.0159, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-CbCsH +""", +) + +entry( + index = 1166, + label = "C7H8-17 + C9H11-15 <=> C16H19-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (187, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.7566, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-CbCsCs +""", +) + +entry( + index = 1167, + label = "C3H3 + C7H8-17 <=> C10H11-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.8987, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-CtHH +""", +) + +entry( + index = 1168, + label = "C7H8-17 + C4H5-12 <=> C11H13-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (989, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.9741, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-CtCsH +""", +) + +entry( + index = 1169, + label = "C5H7-5 + C7H8-17 <=> C12H15-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (252, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.129, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CsJ-CtCsCs +""", +) + +entry( + index = 1170, + label = "C7H8-17 + C2H3 <=> C9H11-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6640, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.35136, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CdsJ-H +""", +) + +entry( + index = 1171, + label = "C7H8-17 + C3H5 <=> C10H13-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3520, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.43088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CdsJ-Cs +""", +) + +entry( + index = 1172, + label = "C7H8-17 + C6H5 <=> C13H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-5.6484, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;CbJ +""", +) + +entry( + index = 1173, + label = "C8H10-2 + CH3 <=> C9H13-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9930, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.9995, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-HHH +""", +) + +entry( + index = 1174, + label = "C8H10-2 + C2H5 <=> C10H15-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.6146, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-CsHH +""", +) + +entry( + index = 1175, + label = "C8H10-2 + C3H7-2 <=> C11H17-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (809, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.6357, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-CsCsH +""", +) + +entry( + index = 1176, + label = "C8H10-2 + C4H9 <=> C12H19-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (599, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-CsCsCs +""", +) + +entry( + index = 1177, + label = "C8H10-2 + allyl <=> C11H15-37", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (21000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.3169, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-CdHH +""", +) + +entry( + index = 1178, + label = "C8H10-2 + C4H7-2 <=> C12H17-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1820, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.3127, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-CdCsH +""", +) + +entry( + index = 1179, + label = "C8H10-2 + C5H9 <=> C13H19-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (236, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.2542, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-CdCsCs +""", +) + +entry( + index = 1180, + label = "C8H10-2 + C5H7-3 <=> C13H17-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.3122, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-CdCdH +""", +) + +entry( + index = 1181, + label = "C8H10-2 + C6H9-12 <=> C14H19-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1260, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.5591, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-CdCdCs +""", +) + +entry( + index = 1182, + label = "C8H10-2 + C7H7-3 <=> C15H17-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.5682, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-CbHH +""", +) + +entry( + index = 1183, + label = "C8H10-2 + C8H9 <=> C16H19-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1190, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.6812, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-CbCsH +""", +) + +entry( + index = 1184, + label = "C8H10-2 + C9H11-15 <=> C17H21-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (191, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.4218, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-CbCsCs +""", +) + +entry( + index = 1185, + label = "C8H10-2 + C3H3 <=> C11H13-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4490, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-CtHH +""", +) + +entry( + index = 1186, + label = "C8H10-2 + C4H5-12 <=> C12H15-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.5975, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-CtCsH +""", +) + +entry( + index = 1187, + label = "C5H7-5 + C8H10-2 <=> C13H17-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (258, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.7524, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CsJ-CtCsCs +""", +) + +entry( + index = 1188, + label = "C8H10-2 + C2H3 <=> C10H13-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.9748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CdsJ-H +""", +) + +entry( + index = 1189, + label = "C8H10-2 + C3H5 <=> C11H15-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.09616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CdsJ-Cs +""", +) + +entry( + index = 1190, + label = "C8H10-2 + C6H5 <=> C14H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-5.98312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;CbJ +""", +) + +entry( + index = 1191, + label = "CH3 + C6H8-10 <=> C7H11-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.359, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-HHH +""", +) + +entry( + index = 1192, + label = "C6H8-10 + C2H5 <=> C8H13-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (728, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.9741, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-CsHH +""", +) + +entry( + index = 1193, + label = "C6H8-10 + C3H7-2 <=> C9H15-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (584, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.9951, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-CsCsH +""", +) + +entry( + index = 1194, + label = "C6H8-10 + C4H9 <=> C10H17-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (432, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.0538, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-CsCsCs +""", +) + +entry( + index = 1195, + label = "C6H8-10 + allyl <=> C9H13-38", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (15120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (62.6763, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-CdHH +""", +) + +entry( + index = 1196, + label = "C6H8-10 + C4H7-2 <=> C10H15-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1320, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.6722, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-CdCsH +""", +) + +entry( + index = 1197, + label = "C6H8-10 + C5H9 <=> C11H17-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (170, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.6137, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-CdCsCs +""", +) + +entry( + index = 1198, + label = "C6H8-10 + C5H7-3 <=> C11H15-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (81.7135, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-CdCdH +""", +) + +entry( + index = 1199, + label = "C6H8-10 + C6H9-12 <=> C12H17-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (907, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (80.9604, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-CdCdCs +""", +) + +entry( + index = 1200, + label = "C6H8-10 + C7H7-3 <=> C13H15-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3510, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.9694, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-CbHH +""", +) + +entry( + index = 1201, + label = "C6H8-10 + C8H9 <=> C14H17-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (862, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.0406, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-CbCsH +""", +) + +entry( + index = 1202, + label = "C6H8-10 + C9H11-15 <=> C15H19-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (138, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.7813, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-CbCsCs +""", +) + +entry( + index = 1203, + label = "C3H3 + C6H8-10 <=> C9H11-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.9234, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-CtHH +""", +) + +entry( + index = 1204, + label = "C4H5-12 + C6H8-10 <=> C10H13-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (731, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.9988, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-CtCsH +""", +) + +entry( + index = 1205, + label = "C5H7-5 + C6H8-10 <=> C11H15-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (186, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.1118, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CsJ-CtCsCs +""", +) + +entry( + index = 1206, + label = "C2H3 + C6H8-10 <=> C8H11-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.3342, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CdsJ-H +""", +) + +entry( + index = 1207, + label = "C6H8-10 + C3H5 <=> C9H13-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.4556, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CdsJ-Cs +""", +) + +entry( + index = 1208, + label = "C6H8-10 + C6H5 <=> C12H13-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7740, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.3763, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;CbJ +""", +) + +entry( + index = 1209, + label = "CH3 + C6H8-11 <=> C7H11-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.2251, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-HHH +""", +) + +entry( + index = 1210, + label = "C6H8-11 + C2H5 <=> C8H13-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1430, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.8402, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-CsHH +""", +) + +entry( + index = 1211, + label = "C6H8-11 + C3H7-2 <=> C9H15-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.8613, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-CsCsH +""", +) + +entry( + index = 1212, + label = "C6H8-11 + C4H9 <=> C10H17-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (847, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.92, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-CsCsCs +""", +) + +entry( + index = 1213, + label = "C6H8-11 + allyl <=> C9H13-40", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (29600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.5425, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-CdHH +""", +) + +entry( + index = 1214, + label = "C6H8-11 + C4H7-2 <=> C10H15-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2580, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.5383, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-CdCsH +""", +) + +entry( + index = 1215, + label = "C6H8-11 + C5H9 <=> C11H17-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (334, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.4798, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-CdCsCs +""", +) + +entry( + index = 1216, + label = "C6H8-11 + C5H7-3 <=> C11H15-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (79.5378, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-CdCdH +""", +) + +entry( + index = 1217, + label = "C6H8-11 + C6H9-12 <=> C12H17-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1780, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (78.7847, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-CdCdCs +""", +) + +entry( + index = 1218, + label = "C6H8-11 + C7H7-3 <=> C13H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6870, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.7938, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-CbHH +""", +) + +entry( + index = 1219, + label = "C6H8-11 + C8H9 <=> C14H17-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1690, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.9068, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-CbCsH +""", +) + +entry( + index = 1220, + label = "C6H8-11 + C9H11-15 <=> C15H19-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (270, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.6474, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-CbCsCs +""", +) + +entry( + index = 1221, + label = "C3H3 + C6H8-11 <=> C9H11-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6350, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-CtHH +""", +) + +entry( + index = 1222, + label = "C4H5-12 + C6H8-11 <=> C10H13-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1430, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.8231, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-CtCsH +""", +) + +entry( + index = 1223, + label = "C5H7-5 + C6H8-11 <=> C11H15-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (365, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.978, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CsJ-CtCsCs +""", +) + +entry( + index = 1224, + label = "C2H3 + C6H8-11 <=> C8H11-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.2004, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CdsJ-H +""", +) + +entry( + index = 1225, + label = "C3H5 + C6H8-11 <=> C9H13-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5090, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.3218, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CdsJ-Cs +""", +) + +entry( + index = 1226, + label = "C6H8-11 + C6H5 <=> C12H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.24248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;CbJ +""", +) + +entry( + index = 1227, + label = "CH3 + C7H10-7 <=> C8H13-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.9281, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-HHH +""", +) + +entry( + index = 1228, + label = "C7H10-7 + C2H5 <=> C9H15-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1430, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.5432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-CsHH +""", +) + +entry( + index = 1229, + label = "C7H10-7 + C3H7-2 <=> C10H17-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1150, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-CsCsH +""", +) + +entry( + index = 1230, + label = "C7H10-7 + C4H9 <=> C11H19-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (851, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.623, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-CsCsCs +""", +) + +entry( + index = 1231, + label = "C7H10-7 + allyl <=> C10H15-45", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (29800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.2454, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-CdHH +""", +) + +entry( + index = 1232, + label = "C7H10-7 + C4H7-2 <=> C11H17-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2590, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.2413, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-CdCsH +""", +) + +entry( + index = 1233, + label = "C7H10-7 + C5H9 <=> C12H19-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (335, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.141, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-CdCsCs +""", +) + +entry( + index = 1234, + label = "C5H7-3 + C7H10-7 <=> C12H17-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5230, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (78.2408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-CdCdH +""", +) + +entry( + index = 1235, + label = "C6H9-12 + C7H10-7 <=> C13H19-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1780, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (77.4877, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-CdCdCs +""", +) + +entry( + index = 1236, + label = "C7H10-7 + C7H7-3 <=> C14H17-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.4967, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-CbHH +""", +) + +entry( + index = 1237, + label = "C7H10-7 + C8H9 <=> C15H19-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.6098, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-CbCsH +""", +) + +entry( + index = 1238, + label = "C7H10-7 + C9H11-15 <=> C16H21-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (271, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.3504, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-CbCsCs +""", +) + +entry( + index = 1239, + label = "C3H3 + C7H10-7 <=> C10H13-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.4926, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-CtHH +""", +) + +entry( + index = 1240, + label = "C4H5-12 + C7H10-7 <=> C11H15-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.5261, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-CtCsH +""", +) + +entry( + index = 1241, + label = "C5H7-5 + C7H10-7 <=> C12H17-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (367, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.681, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CsJ-CtCsCs +""", +) + +entry( + index = 1242, + label = "C2H3 + C7H10-7 <=> C9H13-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9650, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.9034, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CdsJ-H +""", +) + +entry( + index = 1243, + label = "C3H5 + C7H10-7 <=> C10H15-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.0247, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CdsJ-Cs +""", +) + +entry( + index = 1244, + label = "C7H10-7 + C6H5 <=> C13H15-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.9036, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;CbJ +""", +) + +entry( + index = 1245, + label = "CH3 + C8H12-3 <=> C9H15-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.2963, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-HHH +""", +) + +entry( + index = 1246, + label = "C8H12-3 + C2H5 <=> C10H17-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.9114, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-CsHH +""", +) + +entry( + index = 1247, + label = "C8H12-3 + C3H7-2 <=> C11H19-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1450, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.9325, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-CsCsH +""", +) + +entry( + index = 1248, + label = "C8H12-3 + C4H9 <=> C12H21-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1070, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.9912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-CsCsCs +""", +) + +entry( + index = 1249, + label = "C8H12-3 + allyl <=> C11H17-36", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (37400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.6137, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-CdHH +""", +) + +entry( + index = 1250, + label = "C8H12-3 + C4H7-2 <=> C12H19-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3260, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.6095, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-CdCsH +""", +) + +entry( + index = 1251, + label = "C8H12-3 + C5H9 <=> C13H21-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (422, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.551, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-CdCsCs +""", +) + +entry( + index = 1252, + label = "C5H7-3 + C8H12-3 <=> C13H19-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (76.6509, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-CdCdH +""", +) + +entry( + index = 1253, + label = "C8H12-3 + C6H9-12 <=> C14H21-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (75.8978, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-CdCdCs +""", +) + +entry( + index = 1254, + label = "C8H12-3 + C7H7-3 <=> C15H19-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.9068, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-CbHH +""", +) + +entry( + index = 1255, + label = "C8H12-3 + C8H9 <=> C16H21-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2130, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.978, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-CbCsH +""", +) + +entry( + index = 1256, + label = "C8H12-3 + C9H11-15 <=> C17H23-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (342, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.7186, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-CbCsCs +""", +) + +entry( + index = 1257, + label = "C3H3 + C8H12-3 <=> C11H15-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8020, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.8608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-CtHH +""", +) + +entry( + index = 1258, + label = "C4H5-12 + C8H12-3 <=> C12H17-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1810, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.9362, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-CtCsH +""", +) + +entry( + index = 1259, + label = "C5H7-5 + C8H12-3 <=> C13H19-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (462, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.0492, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CsJ-CtCsCs +""", +) + +entry( + index = 1260, + label = "C2H3 + C8H12-3 <=> C10H15-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.2716, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CdsJ-H +""", +) + +entry( + index = 1261, + label = "C3H5 + C8H12-3 <=> C11H17-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6430, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.393, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CdsJ-Cs +""", +) + +entry( + index = 1262, + label = "C8H12-3 + C6H5 <=> C14H17-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (19200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.31368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;CbJ +""", +) + +entry( + index = 1263, + label = "CH3 + C8H10-3 <=> C9H13-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.2129, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-HHH +""", +) + +entry( + index = 1264, + label = "C8H10-3 + C2H5 <=> C10H15-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.8698, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-CsHH +""", +) + +entry( + index = 1265, + label = "C8H10-3 + C3H7-2 <=> C11H17-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1290, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.849, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-CsCsH +""", +) + +entry( + index = 1266, + label = "C8H10-3 + C4H9 <=> C12H19-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (955, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.9496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-CsCsCs +""", +) + +entry( + index = 1267, + label = "C8H10-3 + allyl <=> C11H15-45", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (33400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.5302, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-CdHH +""", +) + +entry( + index = 1268, + label = "C8H10-3 + C4H7-2 <=> C12H17-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2910, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.5261, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-CdCsH +""", +) + +entry( + index = 1269, + label = "C8H10-3 + C5H9 <=> C13H19-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (376, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.4676, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-CdCsCs +""", +) + +entry( + index = 1270, + label = "C5H7-3 + C8H10-3 <=> C13H17-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5870, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (66.5674, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-CdCdH +""", +) + +entry( + index = 1271, + label = "C8H10-3 + C6H9-12 <=> C14H19-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.8143, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-CdCdCs +""", +) + +entry( + index = 1272, + label = "C8H10-3 + C7H7-3 <=> C15H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7750, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.8234, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-CbHH +""", +) + +entry( + index = 1273, + label = "C8H10-3 + C8H9 <=> C16H19-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1910, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.8946, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-CbCsH +""", +) + +entry( + index = 1274, + label = "C8H10-3 + C9H11-15 <=> C17H21-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (305, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.6352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-CbCsCs +""", +) + +entry( + index = 1275, + label = "C3H3 + C8H10-3 <=> C11H13-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.7774, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-CtHH +""", +) + +entry( + index = 1276, + label = "C4H5-12 + C8H10-3 <=> C12H15-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.8527, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-CtCsH +""", +) + +entry( + index = 1277, + label = "C5H7-5 + C8H10-3 <=> C13H17-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (412, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.0076, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CsJ-CtCsCs +""", +) + +entry( + index = 1278, + label = "C2H3 + C8H10-3 <=> C10H13-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.23, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CdsJ-H +""", +) + +entry( + index = 1279, + label = "C3H5 + C8H10-3 <=> C11H15-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5740, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.30952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CdsJ-Cs +""", +) + +entry( + index = 1280, + label = "C8H10-3 + C6H5 <=> C14H15-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-4.76976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;CbJ +""", +) + +entry( + index = 1281, + label = "CH3 + C9H12-2 <=> C10H15-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.4556, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-HHH +""", +) + +entry( + index = 1282, + label = "C9H12-2 + C2H5 <=> C11H17-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1820, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.1126, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-CsHH +""", +) + +entry( + index = 1283, + label = "C9H12-2 + C3H7-2 <=> C12H19-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.0918, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-CsCsH +""", +) + +entry( + index = 1284, + label = "C9H12-2 + C4H9 <=> C13H21-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1080, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.19232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-CsCsCs +""", +) + +entry( + index = 1285, + label = "C9H12-2 + allyl <=> C12H17-41", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (38000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.773, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-CdHH +""", +) + +entry( + index = 1286, + label = "C4H7-2 + C9H12-2 <=> C13H19-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.8106, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-CdCsH +""", +) + +entry( + index = 1287, + label = "C9H12-2 + C5H9 <=> C14H21-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (427, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.7103, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-CdCsCs +""", +) + +entry( + index = 1288, + label = "C9H12-2 + C5H7-3 <=> C14H19-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.8102, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-CdCdH +""", +) + +entry( + index = 1289, + label = "C6H9-12 + C9H12-2 <=> C15H21-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2270, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.057, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-CdCdCs +""", +) + +entry( + index = 1290, + label = "C9H12-2 + C7H7-3 <=> C16H19-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.0661, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-CbHH +""", +) + +entry( + index = 1291, + label = "C9H12-2 + C8H9 <=> C17H21-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.1373, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-CbCsH +""", +) + +entry( + index = 1292, + label = "C9H12-2 + C9H11-15 <=> C18H23-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (346, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.8779, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-CbCsCs +""", +) + +entry( + index = 1293, + label = "C3H3 + C9H12-2 <=> C12H15-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8130, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.0201, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-CtHH +""", +) + +entry( + index = 1294, + label = "C4H5-12 + C9H12-2 <=> C13H17-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1830, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.0954, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-CtCsH +""", +) + +entry( + index = 1295, + label = "C5H7-5 + C9H12-2 <=> C14H19-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (467, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.2503, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CsJ-CtCsCs +""", +) + +entry( + index = 1296, + label = "C2H3 + C9H12-2 <=> C11H15-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.47272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CdsJ-H +""", +) + +entry( + index = 1297, + label = "C3H5 + C9H12-2 <=> C12H17-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6520, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.55224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CdsJ-Cs +""", +) + +entry( + index = 1298, + label = "C9H12-2 + C6H5 <=> C15H17-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (19400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-6.52704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;CbJ +""", +) + +entry( + index = 1299, + label = "CH3 + C10H12-3 <=> C11H15-48", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (109600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.69, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-HHH +""", +) + +entry( + index = 1300, + label = "C10H12-3 + C2H5 <=> C12H17-43", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (11120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.3051, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-CsHH +""", +) + +entry( + index = 1301, + label = "C10H12-3 + C3H7-2 <=> C13H19-28", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.32616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-CsCsH +""", +) + +entry( + index = 1302, + label = "C10H12-3 + C4H9 <=> C14H21-12", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.38488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-CsCsCs +""", +) + +entry( + index = 1303, + label = "C10H12-3 + allyl <=> C13H17-37", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (231200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.0074, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-CdHH +""", +) + +entry( + index = 1304, + label = "C10H12-3 + C4H7-2 <=> C14H19-29", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (20200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.0032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-CdCsH +""", +) + +entry( + index = 1305, + label = "C10H12-3 + C5H9 <=> C15H21-15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.9447, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-CdCsCs +""", +) + +entry( + index = 1306, + label = "C5H7-3 + C10H12-3 <=> C15H19-27", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (40600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.0446, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-CdCdH +""", +) + +entry( + index = 1307, + label = "C10H12-3 + C6H9-12 <=> C16H21-16", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (13860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.2914, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-CdCdCs +""", +) + +entry( + index = 1308, + label = "C10H12-3 + C7H7-3 <=> C17H19-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (53600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.3005, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-CbHH +""", +) + +entry( + index = 1309, + label = "C10H12-3 + C8H9 <=> C18H21-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (13180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.3717, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-CbCsH +""", +) + +entry( + index = 1310, + label = "C10H12-3 + C9H11-15 <=> C19H23-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.1123, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-CbCsCs +""", +) + +entry( + index = 1311, + label = "C3H3 + C10H12-3 <=> C13H15-26", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (49600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.2545, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-CtHH +""", +) + +entry( + index = 1312, + label = "C4H5-12 + C10H12-3 <=> C14H17-32", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (11160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.3298, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-CtCsH +""", +) + +entry( + index = 1313, + label = "C5H7-5 + C10H12-3 <=> C15H19-28", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.4847, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CsJ-CtCsCs +""", +) + +entry( + index = 1314, + label = "C2H3 + C10H12-3 <=> C12H15-34", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (75000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.33472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CdsJ-H +""", +) + +entry( + index = 1315, + label = "C3H5 + C10H12-3 <=> C13H17-38", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (39800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.21336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CdsJ-Cs +""", +) + +entry( + index = 1316, + label = "C10H12-3 + C6H5 <=> C16H17-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (118400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-10.2926, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;CbJ +""", +) + +entry( + index = 1317, + label = "CH3 + C12H12 <=> C13H15-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5170, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.5767, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-HHH +""", +) + +entry( + index = 1318, + label = "C12H12 + C2H5 <=> C14H17-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (525, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.1918, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-CsHH +""", +) + +entry( + index = 1319, + label = "C12H12 + C3H7-2 <=> C15H19-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (421, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.171, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-CsCsH +""", +) + +entry( + index = 1320, + label = "C12H12 + C4H9 <=> C16H21-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (312, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.2716, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-CsCsCs +""", +) + +entry( + index = 1321, + label = "C12H12 + allyl <=> C15H17-14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.8941, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-CdHH +""", +) + +entry( + index = 1322, + label = "C12H12 + C4H7-2 <=> C16H19-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (950, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.8899, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-CdCsH +""", +) + +entry( + index = 1323, + label = "C5H9 + C12H12 <=> C17H21-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (123, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-CdCsCs +""", +) + +entry( + index = 1324, + label = "C5H7-3 + C12H12 <=> C17H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (73.8894, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-CdCdH +""", +) + +entry( + index = 1325, + label = "C12H12 + C6H9-12 <=> C18H21-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (654, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (73.1363, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-CdCdCs +""", +) + +entry( + index = 1326, + label = "C12H12 + C7H7-3 <=> C19H19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2530, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.1454, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-CbHH +""", +) + +entry( + index = 1327, + label = "C12H12 + C8H9 <=> C20H21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (622, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.2584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-CbCsH +""", +) + +entry( + index = 1328, + label = "C12H12 + C9H11-15 <=> C21H23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (99.5, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.999, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-CbCsCs +""", +) + +entry( + index = 1329, + label = "C3H3 + C12H12 <=> C15H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.1412, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-CtHH +""", +) + +entry( + index = 1330, + label = "C4H5-12 + C12H12 <=> C16H17-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (527, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.1747, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-CtCsH +""", +) + +entry( + index = 1331, + label = "C5H7-5 + C12H12 <=> C17H19-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (134, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.3296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CsJ-CtCsCs +""", +) + +entry( + index = 1332, + label = "C2H3 + C12H12 <=> C14H15-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CdsJ-H +""", +) + +entry( + index = 1333, + label = "C3H5 + C12H12 <=> C15H17-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1870, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.6315, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CdsJ-Cs +""", +) + +entry( + index = 1334, + label = "C12H12 + C6H5 <=> C18H17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5590, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.55224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;CbJ +""", +) + +entry( + index = 1335, + label = "CH3 + C13H14 <=> C14H17-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.9073, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-HHH +""", +) + +entry( + index = 1336, + label = "C13H14 + C2H5 <=> C15H19-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-CsHH +""", +) + +entry( + index = 1337, + label = "C13H14 + C3H7-2 <=> C16H21-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (893, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.5016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-CsCsH +""", +) + +entry( + index = 1338, + label = "C13H14 + C4H9 <=> C17H23-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (661, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.6022, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-CsCsCs +""", +) + +entry( + index = 1339, + label = "C13H14 + allyl <=> C16H19-15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (23200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.2246, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-CdHH +""", +) + +entry( + index = 1340, + label = "C4H7-2 + C13H14 <=> C17H21-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.2205, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-CdCsH +""", +) + +entry( + index = 1341, + label = "C13H14 + C5H9 <=> C18H23-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (261, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.1202, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-CdCsCs +""", +) + +entry( + index = 1342, + label = "C13H14 + C5H7-3 <=> C18H21-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (73.22, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-CdCdH +""", +) + +entry( + index = 1343, + label = "C6H9-12 + C13H14 <=> C19H23-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.4669, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-CdCdCs +""", +) + +entry( + index = 1344, + label = "C13H14 + C7H7-3 <=> C20H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.4759, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-CbHH +""", +) + +entry( + index = 1345, + label = "C13H14 + C8H9 <=> C21H23-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1320, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.589, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-CbCsH +""", +) + +entry( + index = 1346, + label = "C13H14 + C9H11-15 <=> C22H25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (211, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.3296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-CbCsCs +""", +) + +entry( + index = 1347, + label = "C3H3 + C13H14 <=> C16H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4960, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.4718, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-CtHH +""", +) + +entry( + index = 1348, + label = "C4H5-12 + C13H14 <=> C17H19-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.5053, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-CtCsH +""", +) + +entry( + index = 1349, + label = "C5H7-5 + C13H14 <=> C18H21-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (285, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.6602, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CsJ-CtCsCs +""", +) + +entry( + index = 1350, + label = "C2H3 + C13H14 <=> C15H17-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.8826, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CdsJ-H +""", +) + +entry( + index = 1351, + label = "C3H5 + C13H14 <=> C16H19-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3980, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.9621, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CdsJ-Cs +""", +) + +entry( + index = 1352, + label = "C13H14 + C6H5 <=> C19H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.8828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;CbJ +""", +) + +entry( + index = 1353, + label = "C8H8-4 + CH3 <=> C9H11-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (20500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.5853, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-HHH +""", +) + +entry( + index = 1354, + label = "C8H8-4 + C2H5 <=> C10H13-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2080, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.2004, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-CsHH +""", +) + +entry( + index = 1355, + label = "C8H8-4 + C3H7-2 <=> C11H15-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1670, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.1796, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-CsCsH +""", +) + +entry( + index = 1356, + label = "C8H8-4 + C4H9 <=> C12H17-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.28016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-CsCsCs +""", +) + +entry( + index = 1357, + label = "C8H8-4 + allyl <=> C11H13-22", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (43400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.9026, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-CdHH +""", +) + +entry( + index = 1358, + label = "C8H8-4 + C4H7-2 <=> C12H15-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3770, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.8985, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-CdCsH +""", +) + +entry( + index = 1359, + label = "C8H8-4 + C5H9 <=> C13H17-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (488, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-CdCsCs +""", +) + +entry( + index = 1360, + label = "C8H8-4 + C5H7-3 <=> C13H15-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.898, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-CdCdH +""", +) + +entry( + index = 1361, + label = "C8H8-4 + C6H9-12 <=> C14H17-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.1449, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-CdCdCs +""", +) + +entry( + index = 1362, + label = "C8H8-4 + C7H7-3 <=> C15H15-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.1539, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-CbHH +""", +) + +entry( + index = 1363, + label = "C8H8-4 + C8H9 <=> C16H17-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2470, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.267, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-CbCsH +""", +) + +entry( + index = 1364, + label = "C8H8-4 + C9H11-15 <=> C17H19-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (395, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.0076, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-CbCsCs +""", +) + +entry( + index = 1365, + label = "C8H8-4 + C3H3 <=> C11H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9280, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.1498, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-CtHH +""", +) + +entry( + index = 1366, + label = "C8H8-4 + C4H5-12 <=> C12H13-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2090, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.1833, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-CtCsH +""", +) + +entry( + index = 1367, + label = "C8H8-4 + C5H7-5 <=> C13H15-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (534, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.3382, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CsJ-CtCsCs +""", +) + +entry( + index = 1368, + label = "C8H8-4 + C2H3 <=> C10H11-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.56056, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CdsJ-H +""", +) + +entry( + index = 1369, + label = "C8H8-4 + C3H5 <=> C11H13-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.68192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CdsJ-Cs +""", +) + +entry( + index = 1370, + label = "C8H8-4 + C6H5 <=> C14H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (22200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;CbJ +""", +) + +entry( + index = 1371, + label = "C9H10-11 + CH3 <=> C10H13-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.2087, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-HHH +""", +) + +entry( + index = 1372, + label = "C9H10-11 + C2H5 <=> C11H15-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2130, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.8238, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-CsHH +""", +) + +entry( + index = 1373, + label = "C9H10-11 + C3H7-2 <=> C12H17-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1710, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.8449, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-CsCsH +""", +) + +entry( + index = 1374, + label = "C9H10-11 + C4H9 <=> C13H19-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1270, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.94544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-CsCsCs +""", +) + +entry( + index = 1375, + label = "C9H10-11 + allyl <=> C12H15-36", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (44400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.5261, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-CdHH +""", +) + +entry( + index = 1376, + label = "C9H10-11 + C4H7-2 <=> C13H17-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.5219, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-CdCsH +""", +) + +entry( + index = 1377, + label = "C9H10-11 + C5H9 <=> C14H19-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (499, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.4634, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-CdCsCs +""", +) + +entry( + index = 1378, + label = "C9H10-11 + C5H7-3 <=> C14H17-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.5633, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-CdCdH +""", +) + +entry( + index = 1379, + label = "C9H10-11 + C6H9-12 <=> C15H19-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.8102, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-CdCdCs +""", +) + +entry( + index = 1380, + label = "C9H10-11 + C7H7-3 <=> C16H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.8192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-CbHH +""", +) + +entry( + index = 1381, + label = "C9H10-11 + C8H9 <=> C17H19-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2530, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.8904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-CbCsH +""", +) + +entry( + index = 1382, + label = "C9H10-11 + C9H11-15 <=> C18H21-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (405, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.631, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-CbCsCs +""", +) + +entry( + index = 1383, + label = "C3H3 + C9H10-11 <=> C12H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.7732, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-CtHH +""", +) + +entry( + index = 1384, + label = "C9H10-11 + C4H5-12 <=> C13H15-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.8486, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-CtCsH +""", +) + +entry( + index = 1385, + label = "C5H7-5 + C9H10-11 <=> C14H17-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (547, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.0034, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CsJ-CtCsCs +""", +) + +entry( + index = 1386, + label = "C9H10-11 + C2H3 <=> C11H13-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CdsJ-H +""", +) + +entry( + index = 1387, + label = "C9H10-11 + C3H5 <=> C12H15-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7620, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.30536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CdsJ-Cs +""", +) + +entry( + index = 1388, + label = "C9H10-11 + C6H5 <=> C15H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (22700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-5.77392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;CbJ +""", +) + +entry( + index = 1389, + label = "CH3 + C7H8-18 <=> C8H11-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.61, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-HHH +""", +) + +entry( + index = 1390, + label = "C7H8-18 + C2H5 <=> C9H13-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.2251, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-CsHH +""", +) + +entry( + index = 1391, + label = "C7H8-18 + C3H7-2 <=> C10H15-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.2043, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-CsCsH +""", +) + +entry( + index = 1392, + label = "C7H8-18 + C4H9 <=> C11H17-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (915, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.3049, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-CsCsCs +""", +) + +entry( + index = 1393, + label = "C7H8-18 + allyl <=> C10H13-38", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (32000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (62.9274, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-CdHH +""", +) + +entry( + index = 1394, + label = "C7H8-18 + C4H7-2 <=> C11H15-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.9232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-CdCsH +""", +) + +entry( + index = 1395, + label = "C7H8-18 + C5H9 <=> C12H17-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.8229, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-CdCsCs +""", +) + +entry( + index = 1396, + label = "C7H8-18 + C5H7-3 <=> C12H15-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5620, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (81.9227, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-CdCdH +""", +) + +entry( + index = 1397, + label = "C7H8-18 + C6H9-12 <=> C13H17-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (81.1696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-CdCdCs +""", +) + +entry( + index = 1398, + label = "C7H8-18 + C7H7-3 <=> C14H15-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7420, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.1786, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-CbHH +""", +) + +entry( + index = 1399, + label = "C7H8-18 + C8H9 <=> C15H17-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1820, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.2917, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-CbCsH +""", +) + +entry( + index = 1400, + label = "C7H8-18 + C9H11-15 <=> C16H19-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (292, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.0323, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-CbCsCs +""", +) + +entry( + index = 1401, + label = "C3H3 + C7H8-18 <=> C10H11-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.1745, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-CtHH +""", +) + +entry( + index = 1402, + label = "C4H5-12 + C7H8-18 <=> C11H13-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1550, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-CtCsH +""", +) + +entry( + index = 1403, + label = "C5H7-5 + C7H8-18 <=> C12H15-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (394, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.3629, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CsJ-CtCsCs +""", +) + +entry( + index = 1404, + label = "C2H3 + C7H8-18 <=> C9H11-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.5853, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CdsJ-H +""", +) + +entry( + index = 1405, + label = "C7H8-18 + C3H5 <=> C10H13-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CdsJ-Cs +""", +) + +entry( + index = 1406, + label = "C7H8-18 + C6H5 <=> C13H13-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.5855, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;CbJ +""", +) + +entry( + index = 1407, + label = "CH3 + C8H8-2 <=> C9H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3750, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.7314, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-HHH +""", +) + +entry( + index = 1408, + label = "C8H8-2 + C2H5 <=> C10H13-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.3465, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-CsHH +""", +) + +entry( + index = 1409, + label = "C8H8-2 + C3H7-2 <=> C11H15-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (305, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.3675, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-CsCsH +""", +) + +entry( + index = 1410, + label = "C8H8-2 + C4H9 <=> C12H17-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (226, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.4262, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-CsCsCs +""", +) + +entry( + index = 1411, + label = "allyl + C8H8-2 <=> C11H13-26", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (62.0487, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-CdHH +""", +) + +entry( + index = 1412, + label = "C4H7-2 + C8H8-2 <=> C12H15-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (688, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.0446, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-CdCsH +""", +) + +entry( + index = 1413, + label = "C5H9 + C8H8-2 <=> C13H17-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (89, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.9861, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-CdCsCs +""", +) + +entry( + index = 1414, + label = "C5H7-3 + C8H8-2 <=> C13H15-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (81.0441, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-CdCdH +""", +) + +entry( + index = 1415, + label = "C6H9-12 + C8H8-2 <=> C14H17-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (474, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (80.291, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-CdCdCs +""", +) + +entry( + index = 1416, + label = "C8H8-2 + C7H7-3 <=> C15H15-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1830, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.3, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-CbHH +""", +) + +entry( + index = 1417, + label = "C8H8-2 + C8H9 <=> C16H17-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (451, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.413, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-CbCsH +""", +) + +entry( + index = 1418, + label = "C8H8-2 + C9H11-15 <=> C17H19-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (72.1, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.1537, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-CbCsCs +""", +) + +entry( + index = 1419, + label = "C3H3 + C8H8-2 <=> C11H11-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1690, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.2958, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-CtHH +""", +) + +entry( + index = 1420, + label = "C4H5-12 + C8H8-2 <=> C12H13-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (382, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.3294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-CtCsH +""", +) + +entry( + index = 1421, + label = "C5H7-5 + C8H8-2 <=> C13H15-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (97.5, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.4842, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CsJ-CtCsCs +""", +) + +entry( + index = 1422, + label = "C2H3 + C8H8-2 <=> C10H11-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2560, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.7066, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CdsJ-H +""", +) + +entry( + index = 1423, + label = "C3H5 + C8H8-2 <=> C11H13-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CdsJ-Cs +""", +) + +entry( + index = 1424, + label = "C8H8-2 + C6H5 <=> C14H13-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4050, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.70688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;CbJ +""", +) + +entry( + index = 1425, + label = "CH3 + C9H10-2 <=> C10H13-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3760, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.4343, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-HHH +""", +) + +entry( + index = 1426, + label = "C2H5 + C9H10-2 <=> C11H15-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (382, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.0494, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-CsHH +""", +) + +entry( + index = 1427, + label = "C9H10-2 + C3H7-2 <=> C12H17-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (306, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.0286, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-CsCsH +""", +) + +entry( + index = 1428, + label = "C9H10-2 + C4H9 <=> C13H19-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (227, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.1292, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-CsCsCs +""", +) + +entry( + index = 1429, + label = "allyl + C9H10-2 <=> C12H15-41", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7940, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.7517, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-CdHH +""", +) + +entry( + index = 1430, + label = "C4H7-2 + C9H10-2 <=> C13H17-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (691, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.7475, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-CdCsH +""", +) + +entry( + index = 1431, + label = "C5H9 + C9H10-2 <=> C14H19-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (89.4, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.6472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-CdCsCs +""", +) + +entry( + index = 1432, + label = "C5H7-3 + C9H10-2 <=> C14H17-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (79.747, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-CdCdH +""", +) + +entry( + index = 1433, + label = "C6H9-12 + C9H10-2 <=> C15H19-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (476, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (78.9939, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-CdCdCs +""", +) + +entry( + index = 1434, + label = "C7H7-3 + C9H10-2 <=> C16H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.003, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-CbHH +""", +) + +entry( + index = 1435, + label = "C8H9 + C9H10-2 <=> C17H19-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (453, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-CbCsH +""", +) + +entry( + index = 1436, + label = "C9H10-2 + C9H11-15 <=> C18H21-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (72.4, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.8566, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-CbCsCs +""", +) + +entry( + index = 1437, + label = "C3H3 + C9H10-2 <=> C12H13-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.9988, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-CtHH +""", +) + +entry( + index = 1438, + label = "C4H5-12 + C9H10-2 <=> C13H15-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (384, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.0323, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-CtCsH +""", +) + +entry( + index = 1439, + label = "C5H7-5 + C9H10-2 <=> C14H17-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (97.9, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.1872, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CsJ-CtCsCs +""", +) + +entry( + index = 1440, + label = "C2H3 + C9H10-2 <=> C11H13-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.4096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CdsJ-H +""", +) + +entry( + index = 1441, + label = "C3H5 + C9H10-2 <=> C12H15-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.4891, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CdsJ-Cs +""", +) + +entry( + index = 1442, + label = "C6H5 + C9H10-2 <=> C15H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.40984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;CbJ +""", +) + +entry( + index = 1443, + label = "CH3 + C10H12-4 <=> C11H15-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4730, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.8026, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-HHH +""", +) + +entry( + index = 1444, + label = "C2H5 + C10H12-4 <=> C12H17-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (481, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.4177, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-CsHH +""", +) + +entry( + index = 1445, + label = "C10H12-4 + C3H7-2 <=> C13H19-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (386, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.4387, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-CsCsH +""", +) + +entry( + index = 1446, + label = "C10H12-4 + C4H9 <=> C14H21-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (286, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.4974, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-CsCsCs +""", +) + +entry( + index = 1447, + label = "allyl + C10H12-4 <=> C13H17-44", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9980, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.1199, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-CdHH +""", +) + +entry( + index = 1448, + label = "C4H7-2 + C10H12-4 <=> C14H19-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (870, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.1158, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-CdCsH +""", +) + +entry( + index = 1449, + label = "C5H9 + C10H12-4 <=> C15H21-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (112, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.0573, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-CdCsCs +""", +) + +entry( + index = 1450, + label = "C5H7-3 + C10H12-4 <=> C15H19-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1750, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (78.1571, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-CdCdH +""", +) + +entry( + index = 1451, + label = "C6H9-12 + C10H12-4 <=> C16H21-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (599, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (77.404, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-CdCdCs +""", +) + +entry( + index = 1452, + label = "C7H7-3 + C10H12-4 <=> C17H19-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2320, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.413, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-CbHH +""", +) + +entry( + index = 1453, + label = "C8H9 + C10H12-4 <=> C18H21-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.4842, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-CbCsH +""", +) + +entry( + index = 1454, + label = "C10H12-4 + C9H11-15 <=> C19H23-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (91.1, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.2249, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-CbCsCs +""", +) + +entry( + index = 1455, + label = "C3H3 + C10H12-4 <=> C13H15-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.367, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-CtHH +""", +) + +entry( + index = 1456, + label = "C4H5-12 + C10H12-4 <=> C14H17-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (483, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.4424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-CtCsH +""", +) + +entry( + index = 1457, + label = "C5H7-5 + C10H12-4 <=> C15H19-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (123, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.5554, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CsJ-CtCsCs +""", +) + +entry( + index = 1458, + label = "C2H3 + C10H12-4 <=> C12H15-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.7778, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CdsJ-H +""", +) + +entry( + index = 1459, + label = "C3H5 + C10H12-4 <=> C13H17-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1720, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CdsJ-Cs +""", +) + +entry( + index = 1460, + label = "C6H5 + C10H12-4 <=> C16H17-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.81992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;CbJ +""", +) + +entry( + index = 1461, + label = "CH3 + C10H10-14 <=> C11H13-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.7191, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-HHH +""", +) + +entry( + index = 1462, + label = "C10H10-14 + C2H5 <=> C12H15-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (429, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.3342, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-CsHH +""", +) + +entry( + index = 1463, + label = "C10H10-14 + C3H7-2 <=> C13H17-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (344, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.3553, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-CsCsH +""", +) + +entry( + index = 1464, + label = "C10H10-14 + C4H9 <=> C14H19-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (255, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.45584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-CsCsCs +""", +) + +entry( + index = 1465, + label = "allyl + C10H10-14 <=> C13H15-35", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.0365, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-CdHH +""", +) + +entry( + index = 1466, + label = "C10H10-14 + C4H7-2 <=> C14H17-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (776, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.0323, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-CdCsH +""", +) + +entry( + index = 1467, + label = "C5H9 + C10H10-14 <=> C15H19-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.9738, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-CdCsCs +""", +) + +entry( + index = 1468, + label = "C5H7-3 + C10H10-14 <=> C15H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (68.0737, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-CdCdH +""", +) + +entry( + index = 1469, + label = "C10H10-14 + C6H9-12 <=> C16H19-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (534, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (67.3206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-CdCdCs +""", +) + +entry( + index = 1470, + label = "C10H10-14 + C7H7-3 <=> C17H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2070, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.3296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-CbHH +""", +) + +entry( + index = 1471, + label = "C10H10-14 + C8H9 <=> C18H19-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (508, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.4008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-CbCsH +""", +) + +entry( + index = 1472, + label = "C10H10-14 + C9H11-15 <=> C19H21-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (81.3, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.1414, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-CbCsCs +""", +) + +entry( + index = 1473, + label = "C3H3 + C10H10-14 <=> C13H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1910, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.2836, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-CtHH +""", +) + +entry( + index = 1474, + label = "C4H5-12 + C10H10-14 <=> C14H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (431, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.359, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-CtCsH +""", +) + +entry( + index = 1475, + label = "C5H7-5 + C10H10-14 <=> C15H17-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.5138, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CsJ-CtCsCs +""", +) + +entry( + index = 1476, + label = "C2H3 + C10H10-14 <=> C12H13-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2890, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CdsJ-H +""", +) + +entry( + index = 1477, + label = "C3H5 + C10H10-14 <=> C13H15-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1530, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.81576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CdsJ-Cs +""", +) + +entry( + index = 1478, + label = "C10H10-14 + C6H5 <=> C16H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4560, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-3.26352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;CbJ +""", +) + +entry( + index = 1479, + label = "CH3 + C11H12-3 <=> C12H15-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.9618, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-HHH +""", +) + +entry( + index = 1480, + label = "C11H12-3 + C2H5 <=> C13H17-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (487, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.6188, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-CsHH +""", +) + +entry( + index = 1481, + label = "C11H12-3 + C3H7-2 <=> C14H19-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (391, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.598, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-CsCsH +""", +) + +entry( + index = 1482, + label = "C11H12-3 + C4H9 <=> C15H21-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (289, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.69856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-CsCsCs +""", +) + +entry( + index = 1483, + label = "allyl + C11H12-3 <=> C14H17-43", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.2792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-CdHH +""", +) + +entry( + index = 1484, + label = "C4H7-2 + C11H12-3 <=> C15H19-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (881, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.275, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-CdCsH +""", +) + +entry( + index = 1485, + label = "C5H9 + C11H12-3 <=> C16H21-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (114, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.2166, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-CdCsCs +""", +) + +entry( + index = 1486, + label = "C5H7-3 + C11H12-3 <=> C16H19-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1780, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (66.3164, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-CdCdH +""", +) + +entry( + index = 1487, + label = "C6H9-12 + C11H12-3 <=> C17H21-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (606, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.5633, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-CdCdCs +""", +) + +entry( + index = 1488, + label = "C11H12-3 + C7H7-3 <=> C18H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2350, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.5723, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-CbHH +""", +) + +entry( + index = 1489, + label = "C11H12-3 + C8H9 <=> C19H21-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (577, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.6435, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-CbCsH +""", +) + +entry( + index = 1490, + label = "C11H12-3 + C9H11-15 <=> C20H23-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (92.3, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.3842, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-CbCsCs +""", +) + +entry( + index = 1491, + label = "C3H3 + C11H12-3 <=> C14H15-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2170, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.5263, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-CtHH +""", +) + +entry( + index = 1492, + label = "C4H5-12 + C11H12-3 <=> C15H17-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (489, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.6017, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-CtCsH +""", +) + +entry( + index = 1493, + label = "C5H7-5 + C11H12-3 <=> C16H19-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (125, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.7566, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CsJ-CtCsCs +""", +) + +entry( + index = 1494, + label = "C2H3 + C11H12-3 <=> C13H15-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3280, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CdsJ-H +""", +) + +entry( + index = 1495, + label = "C3H5 + C11H12-3 <=> C14H17-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1740, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.05848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CdsJ-Cs +""", +) + +entry( + index = 1496, + label = "C11H12-3 + C6H5 <=> C17H17-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;CbJ +""", +) + +entry( + index = 1497, + label = "CH3 + C12H12-2 <=> C13H15-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.1962, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-HHH +""", +) + +entry( + index = 1498, + label = "C12H12-2 + C2H5 <=> C14H17-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.8114, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-CsHH +""", +) + +entry( + index = 1499, + label = "C12H12-2 + C3H7-2 <=> C15H19-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1190, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.8324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-CsCsH +""", +) + +entry( + index = 1500, + label = "C12H12-2 + C4H9 <=> C16H21-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (881, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.89112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-CsCsCs +""", +) + +entry( + index = 1501, + label = "allyl + C12H12-2 <=> C15H17-21", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (30800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.5136, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-CdHH +""", +) + +entry( + index = 1502, + label = "C12H12-2 + C4H7-2 <=> C16H19-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.5094, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-CdCsH +""", +) + +entry( + index = 1503, + label = "C12H12-2 + C5H9 <=> C17H21-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (347, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.451, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-CdCsCs +""", +) + +entry( + index = 1504, + label = "C12H12-2 + C5H7-3 <=> C17H19-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5410, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (62.5508, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-CdCdH +""", +) + +entry( + index = 1505, + label = "C6H9-12 + C12H12-2 <=> C18H21-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1850, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.7977, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-CdCdCs +""", +) + +entry( + index = 1506, + label = "C12H12-2 + C7H7-3 <=> C19H19-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7150, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.8067, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-CbHH +""", +) + +entry( + index = 1507, + label = "C12H12-2 + C8H9 <=> C20H21-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1760, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.8779, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-CbCsH +""", +) + +entry( + index = 1508, + label = "C12H12-2 + C9H11-15 <=> C21H23-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (281, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.6186, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-CbCsCs +""", +) + +entry( + index = 1509, + label = "C3H3 + C12H12-2 <=> C15H15-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.7607, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-CtHH +""", +) + +entry( + index = 1510, + label = "C4H5-12 + C12H12-2 <=> C16H17-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1490, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.8361, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-CtCsH +""", +) + +entry( + index = 1511, + label = "C5H7-5 + C12H12-2 <=> C17H19-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.991, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CsJ-CtCsCs +""", +) + +entry( + index = 1512, + label = "C2H3 + C12H12-2 <=> C14H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9990, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.17152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CdsJ-H +""", +) + +entry( + index = 1513, + label = "C3H5 + C12H12-2 <=> C15H17-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0.29288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CdsJ-Cs +""", +) + +entry( + index = 1514, + label = "C12H12-2 + C6H5 <=> C18H17-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;CbJ +""", +) + +entry( + index = 1515, + label = "CH3 + C14H12 <=> C15H15-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2760, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.083, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-HHH +""", +) + +entry( + index = 1516, + label = "C2H5 + C14H12 <=> C16H17-15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (280, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.6981, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-CsHH +""", +) + +entry( + index = 1517, + label = "C14H12 + C3H7-2 <=> C17H19-18", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (224, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.6773, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-CsCsH +""", +) + +entry( + index = 1518, + label = "C14H12 + C4H9 <=> C18H21-14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (166.4, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.7778, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-CsCsCs +""", +) + +entry( + index = 1519, + label = "allyl + C14H12 <=> C17H17-6", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (5800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.4003, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-CdHH +""", +) + +entry( + index = 1520, + label = "C4H7-2 + C14H12 <=> C18H19-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (506, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.3962, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-CdCsH +""", +) + +entry( + index = 1521, + label = "C5H9 + C14H12 <=> C19H21-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (65.6, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.2958, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-CdCsCs +""", +) + +entry( + index = 1522, + label = "C5H7-3 + C14H12 <=> C19H19-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1022, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (75.3957, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-CdCdH +""", +) + +entry( + index = 1523, + label = "C6H9-12 + C14H12 <=> C20H21-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (348, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (74.6426, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-CdCdCs +""", +) + +entry( + index = 1524, + label = "C7H7-3 + C14H12 <=> C21H19", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1350, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.6516, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-CbHH +""", +) + +entry( + index = 1525, + label = "C14H12 + C8H9 <=> C22H21", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (332, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.7228, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-CbCsH +""", +) + +entry( + index = 1526, + label = "C14H12 + C9H11-15 <=> C23H23", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (53, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.5053, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-CbCsCs +""", +) + +entry( + index = 1527, + label = "C3H3 + C14H12 <=> C17H15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1248, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.6056, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-CtHH +""", +) + +entry( + index = 1528, + label = "C4H5-12 + C14H12 <=> C18H17-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (282, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.681, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-CtCsH +""", +) + +entry( + index = 1529, + label = "C5H7-5 + C14H12 <=> C19H19-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (71.8, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.8358, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CsJ-CtCsCs +""", +) + +entry( + index = 1530, + label = "C2H3 + C14H12 <=> C16H15-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1886, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.0582, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CdsJ-H +""", +) + +entry( + index = 1531, + label = "C3H5 + C14H12 <=> C17H17-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.1378, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CdsJ-Cs +""", +) + +entry( + index = 1532, + label = "C6H5 + C14H12 <=> C20H17", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2980, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.05848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;CbJ +""", +) + +entry( + index = 1533, + label = "CH3 + C15H14 <=> C16H17-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.4135, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-HHH +""", +) + +entry( + index = 1534, + label = "C2H5 + C15H14 <=> C17H19-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (297, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.0286, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-CsHH +""", +) + +entry( + index = 1535, + label = "C15H14 + C3H7-2 <=> C18H21-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (238, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.0078, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-CsCsH +""", +) + +entry( + index = 1536, + label = "C15H14 + C4H9 <=> C19H23-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (176, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.1084, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-CsCsCs +""", +) + +entry( + index = 1537, + label = "allyl + C15H14 <=> C18H19-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.7309, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-CdHH +""", +) + +entry( + index = 1538, + label = "C4H7-2 + C15H14 <=> C19H21-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (537, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.7267, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-CdCsH +""", +) + +entry( + index = 1539, + label = "C5H9 + C15H14 <=> C20H23-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (69.5, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.6264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-CdCsCs +""", +) + +entry( + index = 1540, + label = "C5H7-3 + C15H14 <=> C20H21-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1080, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (74.7262, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-CdCdH +""", +) + +entry( + index = 1541, + label = "C6H9-12 + C15H14 <=> C21H23-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (370, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (73.9731, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-CdCdCs +""", +) + +entry( + index = 1542, + label = "C7H7-3 + C15H14 <=> C22H21-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1430, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.9822, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-CbHH +""", +) + +entry( + index = 1543, + label = "C15H14 + C8H9 <=> C23H23-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (352, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.0534, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-CbCsH +""", +) + +entry( + index = 1544, + label = "C15H14 + C9H11-15 <=> C24H25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (56.3, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.8358, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-CbCsCs +""", +) + +entry( + index = 1545, + label = "C3H3 + C15H14 <=> C18H17-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1320, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.9362, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-CtHH +""", +) + +entry( + index = 1546, + label = "C4H5-12 + C15H14 <=> C19H19-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (298, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.0115, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-CtCsH +""", +) + +entry( + index = 1547, + label = "C5H7-5 + C15H14 <=> C20H21-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (76.1, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.1664, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CsJ-CtCsCs +""", +) + +entry( + index = 1548, + label = "C2H3 + C15H14 <=> C17H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CdsJ-H +""", +) + +entry( + index = 1549, + label = "C3H5 + C15H14 <=> C18H19-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.4683, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CdsJ-Cs +""", +) + +entry( + index = 1550, + label = "C6H5 + C15H14 <=> C21H19-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.38904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;CbJ +""", +) + +entry( + index = 1551, + label = "C10H8-5 + CH3 <=> C11H11-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5470, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.0915, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-HHH +""", +) + +entry( + index = 1552, + label = "C10H8-5 + C2H5 <=> C12H13-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (556, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.7066, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-CsHH +""", +) + +entry( + index = 1553, + label = "C10H8-5 + C3H7-2 <=> C13H15-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (446, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.6858, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-CsCsH +""", +) + +entry( + index = 1554, + label = "C10H8-5 + C4H9 <=> C14H17-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-CsCsCs +""", +) + +entry( + index = 1555, + label = "C10H8-5 + allyl <=> C13H13-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (11560, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.4089, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-CdHH +""", +) + +entry( + index = 1556, + label = "C10H8-5 + C4H7-2 <=> C14H15-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.4047, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-CdCsH +""", +) + +entry( + index = 1557, + label = "C10H8-5 + C5H9 <=> C15H17-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (130, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.3044, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-CdCsCs +""", +) + +entry( + index = 1558, + label = "C10H8-5 + C5H7-3 <=> C15H15-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2030, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (67.4042, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-CdCdH +""", +) + +entry( + index = 1559, + label = "C10H8-5 + C6H9-12 <=> C16H17-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (693, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (66.6511, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-CdCdCs +""", +) + +entry( + index = 1560, + label = "C10H8-5 + C7H7-3 <=> C17H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.6602, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-CbHH +""", +) + +entry( + index = 1561, + label = "C10H8-5 + C8H9 <=> C18H17-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (659, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.7732, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-CbCsH +""", +) + +entry( + index = 1562, + label = "C10H8-5 + C9H11-15 <=> C19H19-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (105, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.5138, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-CbCsCs +""", +) + +entry( + index = 1563, + label = "C3H3 + C10H8-5 <=> C13H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-CtHH +""", +) + +entry( + index = 1564, + label = "C10H8-5 + C4H5-12 <=> C14H13-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (558, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.6895, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-CtCsH +""", +) + +entry( + index = 1565, + label = "C5H7-5 + C10H8-5 <=> C15H15-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (142, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.8444, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CsJ-CtCsCs +""", +) + +entry( + index = 1566, + label = "C10H8-5 + C2H3 <=> C12H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3750, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.0668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CdsJ-H +""", +) + +entry( + index = 1567, + label = "C10H8-5 + C3H5 <=> C13H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1990, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.18816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CdsJ-Cs +""", +) + +entry( + index = 1568, + label = "C10H8-5 + C6H5 <=> C16H13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-3.93296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;CbJ +""", +) + +entry( + index = 1569, + label = "C11H10 + CH3 <=> C12H13-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.715, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-HHH +""", +) + +entry( + index = 1570, + label = "C11H10 + C2H5 <=> C13H15-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (569, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.3301, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-CsHH +""", +) + +entry( + index = 1571, + label = "C11H10 + C3H7-2 <=> C14H17-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (457, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.3511, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-CsCsH +""", +) + +entry( + index = 1572, + label = "C11H10 + C4H9 <=> C15H19-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (338, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.40984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-CsCsCs +""", +) + +entry( + index = 1573, + label = "C11H10 + allyl <=> C14H15-16", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (11820, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.0323, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-CdHH +""", +) + +entry( + index = 1574, + label = "C11H10 + C4H7-2 <=> C15H17-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1030, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.0282, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-CdCsH +""", +) + +entry( + index = 1575, + label = "C11H10 + C5H9 <=> C16H19-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (133, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.9697, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-CdCsCs +""", +) + +entry( + index = 1576, + label = "C11H10 + C5H7-3 <=> C16H17-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2080, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (67.0695, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-CdCdH +""", +) + +entry( + index = 1577, + label = "C11H10 + C6H9-12 <=> C17H19-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (709, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (66.3164, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-CdCdCs +""", +) + +entry( + index = 1578, + label = "C11H10 + C7H7-3 <=> C18H17-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2740, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.3254, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-CbHH +""", +) + +entry( + index = 1579, + label = "C11H10 + C8H9 <=> C19H19-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (674, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.3966, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-CbCsH +""", +) + +entry( + index = 1580, + label = "C11H10 + C9H11-15 <=> C20H21-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (108, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.1373, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-CbCsCs +""", +) + +entry( + index = 1581, + label = "C3H3 + C11H10 <=> C14H13-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2530, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.2794, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-CtHH +""", +) + +entry( + index = 1582, + label = "C11H10 + C4H5-12 <=> C15H15-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (572, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.3548, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-CtCsH +""", +) + +entry( + index = 1583, + label = "C11H10 + C5H7-5 <=> C16H17-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (146, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.5097, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CsJ-CtCsCs +""", +) + +entry( + index = 1584, + label = "C11H10 + C2H3 <=> C13H13-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3830, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.69024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CdsJ-H +""", +) + +entry( + index = 1585, + label = "C11H10 + C3H5 <=> C14H15-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2030, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CdsJ-Cs +""", +) + +entry( + index = 1586, + label = "C11H10 + C6H5 <=> C17H15-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-4.26768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;CbJ +""", +) + +entry( + index = 1587, + label = "CH3 + C9H8-12 <=> C10H11-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4040, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.1162, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-HHH +""", +) + +entry( + index = 1588, + label = "C9H8-12 + C2H5 <=> C11H13-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (411, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.7314, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-CsHH +""", +) + +entry( + index = 1589, + label = "C9H8-12 + C3H7-2 <=> C12H15-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.7106, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-CsCsH +""", +) + +entry( + index = 1590, + label = "C9H8-12 + C4H9 <=> C13H17-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (244, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.8111, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-CsCsCs +""", +) + +entry( + index = 1591, + label = "C9H8-12 + allyl <=> C12H13-22", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.4336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-CdHH +""", +) + +entry( + index = 1592, + label = "C9H8-12 + C4H7-2 <=> C13H15-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (743, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (63.4294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-CdCsH +""", +) + +entry( + index = 1593, + label = "C9H8-12 + C5H9 <=> C14H17-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (96.1, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.3291, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-CdCsCs +""", +) + +entry( + index = 1594, + label = "C9H8-12 + C5H7-3 <=> C14H15-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (83.429, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-CdCdH +""", +) + +entry( + index = 1595, + label = "C9H8-12 + C6H9-12 <=> C15H17-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (512, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (82.6758, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-CdCdCs +""", +) + +entry( + index = 1596, + label = "C9H8-12 + C7H7-3 <=> C16H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1980, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.6849, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-CbHH +""", +) + +entry( + index = 1597, + label = "C9H8-12 + C8H9 <=> C17H17-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (487, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.7561, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-CbCsH +""", +) + +entry( + index = 1598, + label = "C9H8-12 + C9H11-15 <=> C18H19-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (77.9, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.5386, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-CbCsCs +""", +) + +entry( + index = 1599, + label = "C3H3 + C9H8-12 <=> C12H11-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1830, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.6389, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-CtHH +""", +) + +entry( + index = 1600, + label = "C4H5-12 + C9H8-12 <=> C13H13-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (413, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.7142, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-CtCsH +""", +) + +entry( + index = 1601, + label = "C5H7-5 + C9H8-12 <=> C14H15-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (105, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.8691, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CsJ-CtCsCs +""", +) + +entry( + index = 1602, + label = "C2H3 + C9H8-12 <=> C11H11-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2770, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.0915, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CdsJ-H +""", +) + +entry( + index = 1603, + label = "C9H8-12 + C3H5 <=> C12H13-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1470, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.171, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CdsJ-Cs +""", +) + +entry( + index = 1604, + label = "C9H8-12 + C6H5 <=> C15H13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4370, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.0918, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;CbJ +""", +) + +entry( + index = 1605, + label = "CH3 + C9H10-3 <=> C10H13-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.7103, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-HHH +""", +) + +entry( + index = 1606, + label = "C9H10-3 + C2H5 <=> C11H15-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (339, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.3673, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-CsHH +""", +) + +entry( + index = 1607, + label = "C9H10-3 + C3H7-2 <=> C12H17-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (272, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.3465, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-CsCsH +""", +) + +entry( + index = 1608, + label = "C9H10-3 + C4H9 <=> C13H19-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (201, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.447, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-CsCsCs +""", +) + +entry( + index = 1609, + label = "allyl + C9H10-3 <=> C12H15-47", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7040, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (67.0277, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-CdHH +""", +) + +entry( + index = 1610, + label = "C4H7-2 + C9H10-3 <=> C13H17-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (613, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (66.0654, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-CdCsH +""", +) + +entry( + index = 1611, + label = "C5H9 + C9H10-3 <=> C14H19-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (79.3, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.965, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-CdCsCs +""", +) + +entry( + index = 1612, + label = "C5H7-3 + C9H10-3 <=> C14H17-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (86.0649, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-CdCdH +""", +) + +entry( + index = 1613, + label = "C6H9-12 + C9H10-3 <=> C15H19-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (422, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (85.3118, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-CdCdCs +""", +) + +entry( + index = 1614, + label = "C9H10-3 + C7H7-3 <=> C16H17-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1630, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.3208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-CbHH +""", +) + +entry( + index = 1615, + label = "C9H10-3 + C8H9 <=> C17H19-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (402, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-CbCsH +""", +) + +entry( + index = 1616, + label = "C9H10-3 + C9H11-15 <=> C18H21-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (64.2, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.1326, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-CbCsCs +""", +) + +entry( + index = 1617, + label = "C3H3 + C9H10-3 <=> C12H13-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1510, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.2748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-CtHH +""", +) + +entry( + index = 1618, + label = "C4H5-12 + C9H10-3 <=> C13H15-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.3502, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-CtCsH +""", +) + +entry( + index = 1619, + label = "C5H7-5 + C9H10-3 <=> C14H17-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (86.8, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.505, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CsJ-CtCsCs +""", +) + +entry( + index = 1620, + label = "C2H3 + C9H10-3 <=> C11H13-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2280, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.7274, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CdsJ-H +""", +) + +entry( + index = 1621, + label = "C3H5 + C9H10-3 <=> C12H15-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1210, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.807, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CdsJ-Cs +""", +) + +entry( + index = 1622, + label = "C9H10-3 + C6H5 <=> C15H15-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.7277, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;CbJ +""", +) + +entry( + index = 1623, + label = "CH3 + C10H12-5 <=> C11H15-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3350, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.4133, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-HHH +""", +) + +entry( + index = 1624, + label = "C2H5 + C10H12-5 <=> C12H17-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.0284, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-CsHH +""", +) + +entry( + index = 1625, + label = "C10H12-5 + C3H7-2 <=> C13H19-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (273, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.0494, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-CsCsH +""", +) + +entry( + index = 1626, + label = "C10H12-5 + C4H9 <=> C14H21-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (202, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.1082, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-CsCsCs +""", +) + +entry( + index = 1627, + label = "allyl + C10H12-5 <=> C13H17-50", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7080, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.7306, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-CdHH +""", +) + +entry( + index = 1628, + label = "C4H7-2 + C10H12-5 <=> C14H19-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (616, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.7265, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-CdCsH +""", +) + +entry( + index = 1629, + label = "C5H9 + C10H12-5 <=> C15H21-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (79.6, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.668, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-CdCsCs +""", +) + +entry( + index = 1630, + label = "C5H7-3 + C10H12-5 <=> C15H19-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1240, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (84.7678, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-CdCdH +""", +) + +entry( + index = 1631, + label = "C6H9-12 + C10H12-5 <=> C16H21-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (424, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (84.0147, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-CdCdCs +""", +) + +entry( + index = 1632, + label = "C7H7-3 + C10H12-5 <=> C17H19-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1640, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.0238, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-CbHH +""", +) + +entry( + index = 1633, + label = "C8H9 + C10H12-5 <=> C18H21-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (403, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.095, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-CbCsH +""", +) + +entry( + index = 1634, + label = "C9H11-15 + C10H12-5 <=> C19H23-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (64.5, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.8356, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-CbCsCs +""", +) + +entry( + index = 1635, + label = "C3H3 + C10H12-5 <=> C13H15-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1520, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.9778, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-CtHH +""", +) + +entry( + index = 1636, + label = "C4H5-12 + C10H12-5 <=> C14H17-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (342, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.0531, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-CtCsH +""", +) + +entry( + index = 1637, + label = "C5H7-5 + C10H12-5 <=> C15H19-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (87.2, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.1662, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CsJ-CtCsCs +""", +) + +entry( + index = 1638, + label = "C2H3 + C10H12-5 <=> C12H15-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2290, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.3886, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CdsJ-H +""", +) + +entry( + index = 1639, + label = "C3H5 + C10H12-5 <=> C13H17-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.5099, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CdsJ-Cs +""", +) + +entry( + index = 1640, + label = "C6H5 + C10H12-5 <=> C16H17-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3620, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.4306, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;CbJ +""", +) + +entry( + index = 1641, + label = "CH3 + C11H14-2 <=> C12H17-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4210, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.8234, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-HHH +""", +) + +entry( + index = 1642, + label = "C2H5 + C11H14-2 <=> C13H19-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (428, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.4385, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-CsHH +""", +) + +entry( + index = 1643, + label = "C11H14-2 + C3H7-2 <=> C14H21-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (343, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.4177, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-CsCsH +""", +) + +entry( + index = 1644, + label = "C11H14-2 + C4H9 <=> C15H23-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (254, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.5182, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-CsCsCs +""", +) + +entry( + index = 1645, + label = "allyl + C11H14-2 <=> C14H19-37", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.1407, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-CdHH +""", +) + +entry( + index = 1646, + label = "C4H7-2 + C11H14-2 <=> C15H21-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (775, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (63.1366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-CdCsH +""", +) + +entry( + index = 1647, + label = "C5H9 + C11H14-2 <=> C16H23-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.0362, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-CdCsCs +""", +) + +entry( + index = 1648, + label = "C5H7-3 + C11H14-2 <=> C16H21-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1560, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (83.1361, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-CdCdH +""", +) + +entry( + index = 1649, + label = "C6H9-12 + C11H14-2 <=> C17H23-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (533, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (82.383, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-CdCdCs +""", +) + +entry( + index = 1650, + label = "C7H7-3 + C11H14-2 <=> C18H21-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-CbHH +""", +) + +entry( + index = 1651, + label = "C8H9 + C11H14-2 <=> C19H23-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (507, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.505, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-CbCsH +""", +) + +entry( + index = 1652, + label = "C9H11-15 + C11H14-2 <=> C20H25-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (81.2, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.2457, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-CbCsCs +""", +) + +entry( + index = 1653, + label = "C3H3 + C11H14-2 <=> C14H17-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1910, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.3878, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-CtHH +""", +) + +entry( + index = 1654, + label = "C4H5-12 + C11H14-2 <=> C15H19-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (430, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.4214, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-CtCsH +""", +) + +entry( + index = 1655, + label = "C5H7-5 + C11H14-2 <=> C16H21-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.5762, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CsJ-CtCsCs +""", +) + +entry( + index = 1656, + label = "C2H3 + C11H14-2 <=> C13H17-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2880, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.7986, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CdsJ-H +""", +) + +entry( + index = 1657, + label = "C3H5 + C11H14-2 <=> C14H19-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1530, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.92, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CdsJ-Cs +""", +) + +entry( + index = 1658, + label = "C6H5 + C11H14-2 <=> C17H19-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4560, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.7989, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;CbJ +""", +) + +entry( + index = 1659, + label = "CH3 + C11H12-4 <=> C12H15-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3760, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.7399, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-HHH +""", +) + +entry( + index = 1660, + label = "C11H12-4 + C2H5 <=> C13H17-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (382, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.355, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-CsHH +""", +) + +entry( + index = 1661, + label = "C11H12-4 + C3H7-2 <=> C14H19-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (307, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.3761, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-CsCsH +""", +) + +entry( + index = 1662, + label = "C11H12-4 + C4H9 <=> C15H21-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (227, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.4348, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-CsCsCs +""", +) + +entry( + index = 1663, + label = "allyl + C11H12-4 <=> C14H17-53", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7940, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.0573, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-CdHH +""", +) + +entry( + index = 1664, + label = "C11H12-4 + C4H7-2 <=> C15H19-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (691, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.0531, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-CdCsH +""", +) + +entry( + index = 1665, + label = "C11H12-4 + C5H9 <=> C16H21-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (89.4, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.9946, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-CdCsCs +""", +) + +entry( + index = 1666, + label = "C11H12-4 + C5H7-3 <=> C16H19-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (73.0526, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-CdCdH +""", +) + +entry( + index = 1667, + label = "C6H9-12 + C11H12-4 <=> C17H21-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (476, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.2995, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-CdCdCs +""", +) + +entry( + index = 1668, + label = "C11H12-4 + C7H7-3 <=> C18H19-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.3086, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-CbHH +""", +) + +entry( + index = 1669, + label = "C11H12-4 + C8H9 <=> C19H21-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (453, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.4216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-CbCsH +""", +) + +entry( + index = 1670, + label = "C11H12-4 + C9H11-15 <=> C20H23-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (72.4, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.1622, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-CbCsCs +""", +) + +entry( + index = 1671, + label = "C3H3 + C11H12-4 <=> C14H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.3044, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-CtHH +""", +) + +entry( + index = 1672, + label = "C4H5-12 + C11H12-4 <=> C15H17-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (384, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.3379, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-CtCsH +""", +) + +entry( + index = 1673, + label = "C5H7-5 + C11H12-4 <=> C16H19-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (97.9, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.4928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CsJ-CtCsCs +""", +) + +entry( + index = 1674, + label = "C2H3 + C11H12-4 <=> C13H15-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CdsJ-H +""", +) + +entry( + index = 1675, + label = "C3H5 + C11H12-4 <=> C14H17-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.8366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CdsJ-Cs +""", +) + +entry( + index = 1676, + label = "C11H12-4 + C6H5 <=> C17H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4070, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.71544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;CbJ +""", +) + +entry( + index = 1677, + label = "CH3 + C12H14-2 <=> C13H17-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4270, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.9826, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-HHH +""", +) + +entry( + index = 1678, + label = "C12H14-2 + C2H5 <=> C14H19-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (434, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.5978, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-CsHH +""", +) + +entry( + index = 1679, + label = "C12H14-2 + C3H7-2 <=> C15H21-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (348, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.6188, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-CsCsH +""", +) + +entry( + index = 1680, + label = "C12H14-2 + C4H9 <=> C16H23-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (258, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.6775, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-CsCsCs +""", +) + +entry( + index = 1681, + label = "allyl + C12H14-2 <=> C15H19-44", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9020, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.3, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-CdHH +""", +) + +entry( + index = 1682, + label = "C4H7-2 + C12H14-2 <=> C16H21-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (785, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.2958, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-CdCsH +""", +) + +entry( + index = 1683, + label = "C5H9 + C12H14-2 <=> C17H23-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (101, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.2374, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-CdCsCs +""", +) + +entry( + index = 1684, + label = "C5H7-3 + C12H14-2 <=> C17H21-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1580, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (71.2954, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-CdCdH +""", +) + +entry( + index = 1685, + label = "C6H9-12 + C12H14-2 <=> C18H23-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (70.5422, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-CdCdCs +""", +) + +entry( + index = 1686, + label = "C12H14-2 + C7H7-3 <=> C19H21-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2090, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.5513, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-CbHH +""", +) + +entry( + index = 1687, + label = "C12H14-2 + C8H9 <=> C20H23-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (514, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.6643, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-CbCsH +""", +) + +entry( + index = 1688, + label = "C12H14-2 + C9H11-15 <=> C21H25-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (82.2, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.405, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-CbCsCs +""", +) + +entry( + index = 1689, + label = "C3H3 + C12H14-2 <=> C15H17-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1930, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.5471, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-CtHH +""", +) + +entry( + index = 1690, + label = "C4H5-12 + C12H14-2 <=> C16H19-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (435, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.5806, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-CtCsH +""", +) + +entry( + index = 1691, + label = "C5H7-5 + C12H14-2 <=> C17H21-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (111, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.7355, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CsJ-CtCsCs +""", +) + +entry( + index = 1692, + label = "C2H3 + C12H14-2 <=> C14H17-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.95792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CdsJ-H +""", +) + +entry( + index = 1693, + label = "C3H5 + C12H14-2 <=> C15H19-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1550, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.07928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CdsJ-Cs +""", +) + +entry( + index = 1694, + label = "C12H14-2 + C6H5 <=> C18H19-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;CbJ +""", +) + +entry( + index = 1695, + label = "CH3 + C13H14-2 <=> C14H17-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.217, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-HHH +""", +) + +entry( + index = 1696, + label = "C13H14-2 + C2H5 <=> C15H19-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1320, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.8322, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-CsHH +""", +) + +entry( + index = 1697, + label = "C13H14-2 + C3H7-2 <=> C16H21-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.8114, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-CsCsH +""", +) + +entry( + index = 1698, + label = "C13H14-2 + C4H9 <=> C17H23-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (785, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.91192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-CsCsCs +""", +) + +entry( + index = 1699, + label = "C13H14-2 + allyl <=> C16H19-26", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (27400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.5344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-CdHH +""", +) + +entry( + index = 1700, + label = "C13H14-2 + C4H7-2 <=> C17H21-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.5302, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-CdCsH +""", +) + +entry( + index = 1701, + label = "C13H14-2 + C5H9 <=> C18H23-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (309, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.4718, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-CdCsCs +""", +) + +entry( + index = 1702, + label = "C13H14-2 + C5H7-3 <=> C18H21-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4820, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (67.5298, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-CdCdH +""", +) + +entry( + index = 1703, + label = "C6H9-12 + C13H14-2 <=> C19H23-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1650, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (66.7766, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-CdCdCs +""", +) + +entry( + index = 1704, + label = "C13H14-2 + C7H7-3 <=> C20H21-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6370, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.7857, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-CbHH +""", +) + +entry( + index = 1705, + label = "C13H14-2 + C8H9 <=> C21H23-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.8987, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-CbCsH +""", +) + +entry( + index = 1706, + label = "C13H14-2 + C9H11-15 <=> C22H25-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (251, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.6394, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-CbCsCs +""", +) + +entry( + index = 1707, + label = "C3H3 + C13H14-2 <=> C16H17-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5890, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.7815, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-CtHH +""", +) + +entry( + index = 1708, + label = "C4H5-12 + C13H14-2 <=> C17H19-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.815, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-CtCsH +""", +) + +entry( + index = 1709, + label = "C5H7-5 + C13H14-2 <=> C18H21-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (339, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.9699, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CsJ-CtCsCs +""", +) + +entry( + index = 1710, + label = "C2H3 + C13H14-2 <=> C15H17-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.19232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CdsJ-H +""", +) + +entry( + index = 1711, + label = "C3H5 + C13H14-2 <=> C16H19-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4720, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.31368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CdsJ-Cs +""", +) + +entry( + index = 1712, + label = "C13H14-2 + C6H5 <=> C19H19-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-3.80744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;CbJ +""", +) + +entry( + index = 1713, + label = "CH3 + C15H14-2 <=> C16H17-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1230, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.0619, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-HHH +""", +) + +entry( + index = 1714, + label = "C2H5 + C15H14-2 <=> C17H19-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (125, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.677, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-CsHH +""", +) + +entry( + index = 1715, + label = "C15H14-2 + C3H7-2 <=> C18H21-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.6981, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-CsCsH +""", +) + +entry( + index = 1716, + label = "C15H14-2 + C4H9 <=> C19H23-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (74.1, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.7568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-CsCsCs +""", +) + +entry( + index = 1717, + label = "allyl + C15H14-2 <=> C18H19-13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.3793, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-CdHH +""", +) + +entry( + index = 1718, + label = "C4H7-2 + C15H14-2 <=> C19H21-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (226, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.3751, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-CdCsH +""", +) + +entry( + index = 1719, + label = "C5H9 + C15H14-2 <=> C20H23-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (29.2, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.3166, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-CdCsCs +""", +) + +entry( + index = 1720, + label = "C5H7-3 + C15H14-2 <=> C20H21-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (455, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (80.4165, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-CdCdH +""", +) + +entry( + index = 1721, + label = "C6H9-12 + C15H14-2 <=> C21H23-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (155, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (79.6634, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-CdCdCs +""", +) + +entry( + index = 1722, + label = "C7H7-3 + C15H14-2 <=> C22H21-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (601, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.6724, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-CbHH +""", +) + +entry( + index = 1723, + label = "C15H14-2 + C8H9 <=> C23H23-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (148, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.7436, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-CbCsH +""", +) + +entry( + index = 1724, + label = "C15H14-2 + C9H11-15 <=> C24H25-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (23.6, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.4842, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-CbCsCs +""", +) + +entry( + index = 1725, + label = "C3H3 + C15H14-2 <=> C18H17-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (555, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.6264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-CtHH +""", +) + +entry( + index = 1726, + label = "C4H5-12 + C15H14-2 <=> C19H19-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (125, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.7018, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-CtCsH +""", +) + +entry( + index = 1727, + label = "C5H7-5 + C15H14-2 <=> C20H21-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (32, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.8148, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CsJ-CtCsCs +""", +) + +entry( + index = 1728, + label = "C2H3 + C15H14-2 <=> C17H17-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.0372, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CdsJ-H +""", +) + +entry( + index = 1729, + label = "C3H5 + C15H14-2 <=> C18H19-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (445, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.1586, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CdsJ-Cs +""", +) + +entry( + index = 1730, + label = "C6H5 + C15H14-2 <=> C21H19-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.07928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;CbJ +""", +) + +entry( + index = 1731, + label = "CH3 + C16H16 <=> C17H19-26", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.3925, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-HHH +""", +) + +entry( + index = 1732, + label = "C2H5 + C16H16 <=> C18H21-22", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (530, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.0076, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-CsHH +""", +) + +entry( + index = 1733, + label = "C16H16 + C3H7-2 <=> C19H23-12", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (424, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.0286, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-CsCsH +""", +) + +entry( + index = 1734, + label = "C16H16 + C4H9 <=> C20H25-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (314, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.0874, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-CsCsCs +""", +) + +entry( + index = 1735, + label = "allyl + C16H16 <=> C19H21-12", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (11000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.7098, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-CdHH +""", +) + +entry( + index = 1736, + label = "C4H7-2 + C16H16 <=> C20H23-9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (958, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.7057, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-CdCsH +""", +) + +entry( + index = 1737, + label = "C5H9 + C16H16 <=> C21H25-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (123.8, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.6472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-CdCsCs +""", +) + +entry( + index = 1738, + label = "C5H7-3 + C16H16 <=> C21H23-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1930, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (79.747, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-CdCdH +""", +) + +entry( + index = 1739, + label = "C6H9-12 + C16H16 <=> C22H25-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (658, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (78.9939, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-CdCdCs +""", +) + +entry( + index = 1740, + label = "C7H7-3 + C16H16 <=> C23H23-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.003, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-CbHH +""", +) + +entry( + index = 1741, + label = "C8H9 + C16H16 <=> C24H25-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (626, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.0742, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-CbCsH +""", +) + +entry( + index = 1742, + label = "C16H16 + C9H11-15 <=> C25H27", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (100.2, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.8148, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-CbCsCs +""", +) + +entry( + index = 1743, + label = "C3H3 + C16H16 <=> C19H19-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.957, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-CtHH +""", +) + +entry( + index = 1744, + label = "C4H5-12 + C16H16 <=> C20H21-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (532, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.0323, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-CtCsH +""", +) + +entry( + index = 1745, + label = "C5H7-5 + C16H16 <=> C21H23-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (135.6, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.1454, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CsJ-CtCsCs +""", +) + +entry( + index = 1746, + label = "C2H3 + C16H16 <=> C18H19-15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3560, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.3678, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CdsJ-H +""", +) + +entry( + index = 1747, + label = "C3H5 + C16H16 <=> C19H21-13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1890, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.4891, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CdsJ-Cs +""", +) + +entry( + index = 1748, + label = "C6H5 + C16H16 <=> C22H21-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5620, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.40984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;CbJ +""", +) + +entry( + index = 1749, + label = "C11H10-2 + CH3 <=> C12H13-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4880, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.0705, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-HHH +""", +) + +entry( + index = 1750, + label = "C11H10-2 + C2H5 <=> C13H15-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (495, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-CsHH +""", +) + +entry( + index = 1751, + label = "C11H10-2 + C3H7-2 <=> C14H17-57", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (397, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.7066, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-CsCsH +""", +) + +entry( + index = 1752, + label = "C11H10-2 + C4H9 <=> C15H19-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (294, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.7654, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-CsCsCs +""", +) + +entry( + index = 1753, + label = "C11H10-2 + allyl <=> C14H15-21", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.3878, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-CdHH +""", +) + +entry( + index = 1754, + label = "C11H10-2 + C4H7-2 <=> C15H17-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (896, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.3837, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-CdCsH +""", +) + +entry( + index = 1755, + label = "C11H10-2 + C5H9 <=> C16H19-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (116, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.3252, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-CdCsCs +""", +) + +entry( + index = 1756, + label = "C11H10-2 + C5H7-3 <=> C16H17-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1810, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.425, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-CdCdH +""", +) + +entry( + index = 1757, + label = "C11H10-2 + C6H9-12 <=> C17H19-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (617, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (71.6719, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-CdCdCs +""", +) + +entry( + index = 1758, + label = "C11H10-2 + C7H7-3 <=> C18H17-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.681, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-CbHH +""", +) + +entry( + index = 1759, + label = "C11H10-2 + C8H9 <=> C19H19-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (587, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.7522, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-CbCsH +""", +) + +entry( + index = 1760, + label = "C11H10-2 + C9H11-15 <=> C20H21-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (93.9, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.4928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-CbCsCs +""", +) + +entry( + index = 1761, + label = "C11H10-2 + C3H3 <=> C14H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2210, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.635, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-CtHH +""", +) + +entry( + index = 1762, + label = "C11H10-2 + C4H5-12 <=> C15H15-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (497, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.7103, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-CtCsH +""", +) + +entry( + index = 1763, + label = "C5H7-5 + C11H10-2 <=> C16H17-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (127, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.8652, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CsJ-CtCsCs +""", +) + +entry( + index = 1764, + label = "C11H10-2 + C2H3 <=> C13H13-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.0458, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CdsJ-H +""", +) + +entry( + index = 1765, + label = "C11H10-2 + C3H5 <=> C14H15-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1770, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.1671, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CdsJ-Cs +""", +) + +entry( + index = 1766, + label = "C11H10-2 + C6H5 <=> C17H15-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5270, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.08784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;CbJ +""", +) + +entry( + index = 1767, + label = "C12H12-3 + CH3 <=> C13H15-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4990, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.7358, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-HHH +""", +) + +entry( + index = 1768, + label = "C12H12-3 + C2H5 <=> C14H17-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (507, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.3509, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-CsHH +""", +) + +entry( + index = 1769, + label = "C12H12-3 + C3H7-2 <=> C15H19-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (407, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.3719, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-CsCsH +""", +) + +entry( + index = 1770, + label = "C12H12-3 + C4H9 <=> C16H21-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (301, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.4306, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-CsCsCs +""", +) + +entry( + index = 1771, + label = "C12H12-3 + allyl <=> C15H17-30", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.0531, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-CdHH +""", +) + +entry( + index = 1772, + label = "C12H12-3 + C4H7-2 <=> C16H19-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (918, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.049, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-CdCsH +""", +) + +entry( + index = 1773, + label = "C12H12-3 + C5H9 <=> C17H21-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (119, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.9905, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-CdCsCs +""", +) + +entry( + index = 1774, + label = "C12H12-3 + C5H7-3 <=> C17H19-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1850, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.0485, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-CdCdH +""", +) + +entry( + index = 1775, + label = "C12H12-3 + C6H9-12 <=> C18H21-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (632, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (71.2954, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-CdCdCs +""", +) + +entry( + index = 1776, + label = "C12H12-3 + C7H7-3 <=> C19H19-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.3044, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-CbHH +""", +) + +entry( + index = 1777, + label = "C12H12-3 + C8H9 <=> C20H21-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (601, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.4174, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-CbCsH +""", +) + +entry( + index = 1778, + label = "C12H12-3 + C9H11-15 <=> C21H23-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (96.1, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.1581, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-CbCsCs +""", +) + +entry( + index = 1779, + label = "C3H3 + C12H12-3 <=> C15H15-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2260, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.3002, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-CtHH +""", +) + +entry( + index = 1780, + label = "C4H5-12 + C12H12-3 <=> C16H17-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (509, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.3338, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-CtCsH +""", +) + +entry( + index = 1781, + label = "C12H12-3 + C5H7-5 <=> C17H19-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (130, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.4886, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CsJ-CtCsCs +""", +) + +entry( + index = 1782, + label = "C12H12-3 + C2H3 <=> C14H15-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3420, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.711, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CdsJ-H +""", +) + +entry( + index = 1783, + label = "C12H12-3 + C3H5 <=> C15H17-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1810, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.8324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CdsJ-Cs +""", +) + +entry( + index = 1784, + label = "C12H12-3 + C6H5 <=> C18H17-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0.71128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;CbJ +""", +) + +entry( + index = 1785, + label = "CH3 + C10H10-17 <=> C11H13-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-HHH +""", +) + +entry( + index = 1786, + label = "C10H10-17 + C2H5 <=> C12H15-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (366, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.7103, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-CsHH +""", +) + +entry( + index = 1787, + label = "C10H10-17 + C3H7-2 <=> C13H17-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (294, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.7314, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-CsCsH +""", +) + +entry( + index = 1788, + label = "C10H10-17 + C4H9 <=> C14H19-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (217, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.7901, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-CsCsCs +""", +) + +entry( + index = 1789, + label = "C10H10-17 + allyl <=> C13H15-47", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (69.4126, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-CdHH +""", +) + +entry( + index = 1790, + label = "C10H10-17 + C4H7-2 <=> C14H17-59", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (662, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (68.4084, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-CdCsH +""", +) + +entry( + index = 1791, + label = "C10H10-17 + C5H9 <=> C15H19-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (85.6, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.3499, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-CdCsCs +""", +) + +entry( + index = 1792, + label = "C10H10-17 + C5H7-3 <=> C15H17-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (88.4498, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-CdCdH +""", +) + +entry( + index = 1793, + label = "C10H10-17 + C6H9-12 <=> C16H19-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (456, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (87.6548, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-CdCdCs +""", +) + +entry( + index = 1794, + label = "C10H10-17 + C7H7-3 <=> C17H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1760, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.7057, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-CbHH +""", +) + +entry( + index = 1795, + label = "C10H10-17 + C8H9 <=> C18H19-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (434, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.7769, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-CbCsH +""", +) + +entry( + index = 1796, + label = "C10H10-17 + C9H11-15 <=> C19H21-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (69.4, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.5175, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-CbCsCs +""", +) + +entry( + index = 1797, + label = "C3H3 + C10H10-17 <=> C13H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1630, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.6597, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-CtHH +""", +) + +entry( + index = 1798, + label = "C4H5-12 + C10H10-17 <=> C14H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (367, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.735, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-CtCsH +""", +) + +entry( + index = 1799, + label = "C5H7-5 + C10H10-17 <=> C15H17-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (93.7, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.8481, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CsJ-CtCsCs +""", +) + +entry( + index = 1800, + label = "C2H3 + C10H10-17 <=> C12H13-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.0705, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CdsJ-H +""", +) + +entry( + index = 1801, + label = "C10H10-17 + C3H5 <=> C13H15-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1310, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.1918, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CdsJ-Cs +""", +) + +entry( + index = 1802, + label = "C10H10-17 + C6H5 <=> C16H15-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3890, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.1126, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;CbJ +""", +) + +entry( + index = 1803, + label = "C4H4-4 + CH3 <=> C5H7-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.1542, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-HHH +""", +) + +entry( + index = 1804, + label = "C4H4-4 + C2H5 <=> C6H9-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.8111, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-CsHH +""", +) + +entry( + index = 1805, + label = "C4H4-4 + C3H7-2 <=> C7H11-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1190, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.7903, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-CsCsH +""", +) + +entry( + index = 1806, + label = "C4H4-4 + C4H9 <=> C8H13-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (880, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.8909, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-CsCsCs +""", +) + +entry( + index = 1807, + label = "C4H4-4 + allyl <=> C7H9-40", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (30800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.4715, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-CdHH +""", +) + +entry( + index = 1808, + label = "C4H4-4 + C4H7-2 <=> C8H11-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.4674, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-CdCsH +""", +) + +entry( + index = 1809, + label = "C4H4-4 + C5H9 <=> C9H13-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (347, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.4089, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-CdCsCs +""", +) + +entry( + index = 1810, + label = "C4H4-4 + C5H7-3 <=> C9H11-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5410, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.5087, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-CdCdH +""", +) + +entry( + index = 1811, + label = "C4H4-4 + C6H9-12 <=> C10H13-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1850, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (71.7556, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-CdCdCs +""", +) + +entry( + index = 1812, + label = "C4H4-4 + C7H7-3 <=> C11H11-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.7646, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-CbHH +""", +) + +entry( + index = 1813, + label = "C4H4-4 + C8H9 <=> C12H13-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1760, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.8358, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-CbCsH +""", +) + +entry( + index = 1814, + label = "C4H4-4 + C9H11-15 <=> C13H15-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (281, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.5765, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-CbCsCs +""", +) + +entry( + index = 1815, + label = "C3H3 + C4H4-4 <=> C7H7-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.7186, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-CtHH +""", +) + +entry( + index = 1816, + label = "C4H4-4 + C4H5-12 <=> C8H9-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1490, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.794, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-CtCsH +""", +) + +entry( + index = 1817, + label = "C5H7-5 + C4H4-4 <=> C9H11-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.9489, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CsJ-CtCsCs +""", +) + +entry( + index = 1818, + label = "C4H4-4 + C2H3 <=> C6H7-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9980, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.1713, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CdsJ-H +""", +) + +entry( + index = 1819, + label = "C4H4-4 + C3H5 <=> C7H9-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5290, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.2508, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CdsJ-Cs +""", +) + +entry( + index = 1820, + label = "C4H4-4 + C6H5 <=> C10H9-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.17152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;CbJ +""", +) + +entry( + index = 1821, + label = "C5H6-6 + CH3 <=> C6H9-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.8571, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-HHH +""", +) + +entry( + index = 1822, + label = "C5H6-6 + C2H5 <=> C7H11-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1490, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.4722, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-CsHH +""", +) + +entry( + index = 1823, + label = "C5H6-6 + C3H7-2 <=> C8H13-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1190, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.4933, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-CsCsH +""", +) + +entry( + index = 1824, + label = "C5H6-6 + C4H9 <=> C9H15-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (884, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-CsCsCs +""", +) + +entry( + index = 1825, + label = "C5H6-6 + allyl <=> C8H11-29", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (31000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.1745, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-CdHH +""", +) + +entry( + index = 1826, + label = "C5H6-6 + C4H7-2 <=> C9H13-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2690, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.1703, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-CdCsH +""", +) + +entry( + index = 1827, + label = "C5H6-6 + C5H9 <=> C10H15-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (348, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.1118, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-CdCsCs +""", +) + +entry( + index = 1828, + label = "C5H6-6 + C5H7-3 <=> C10H13-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5430, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (71.2117, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-CdCdH +""", +) + +entry( + index = 1829, + label = "C5H6-6 + C6H9-12 <=> C11H15-57", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1850, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (70.4586, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-CdCdCs +""", +) + +entry( + index = 1830, + label = "C5H6-6 + C7H7-3 <=> C12H13-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7170, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.4676, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-CbHH +""", +) + +entry( + index = 1831, + label = "C5H6-6 + C8H9 <=> C13H15-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1760, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.5388, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-CbCsH +""", +) + +entry( + index = 1832, + label = "C5H6-6 + C9H11-15 <=> C14H17-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (282, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.2794, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-CbCsCs +""", +) + +entry( + index = 1833, + label = "C5H6-6 + C3H3 <=> C8H9-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6630, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.4216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-CtHH +""", +) + +entry( + index = 1834, + label = "C4H5-12 + C5H6-6 <=> C9H11-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1490, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.497, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-CtCsH +""", +) + +entry( + index = 1835, + label = "C5H7-5 + C5H6-6 <=> C10H13-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (381, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.61, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CsJ-CtCsCs +""", +) + +entry( + index = 1836, + label = "C5H6-6 + C2H3 <=> C7H9-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.8324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CdsJ-H +""", +) + +entry( + index = 1837, + label = "C5H6-6 + C3H5 <=> C8H11-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5310, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.95376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CdsJ-Cs +""", +) + +entry( + index = 1838, + label = "C5H6-6 + C6H5 <=> C11H11-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.12552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;CbJ +""", +) + +entry( + index = 1839, + label = "C6H8-12 + CH3 <=> C7H11-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-HHH +""", +) + +entry( + index = 1840, + label = "C6H8-12 + C2H5 <=> C8H13-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1870, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.8823, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-CsHH +""", +) + +entry( + index = 1841, + label = "C6H8-12 + C3H7-2 <=> C9H15-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.8615, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-CsCsH +""", +) + +entry( + index = 1842, + label = "C6H8-12 + C4H9 <=> C10H17-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.9621, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-CsCsCs +""", +) + +entry( + index = 1843, + label = "C6H8-12 + allyl <=> C9H13-47", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (38800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.5846, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-CdHH +""", +) + +entry( + index = 1844, + label = "C6H8-12 + C4H7-2 <=> C10H15-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.5804, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-CdCsH +""", +) + +entry( + index = 1845, + label = "C6H8-12 + C5H9 <=> C11H17-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (438, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.4801, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-CdCsCs +""", +) + +entry( + index = 1846, + label = "C6H8-12 + C5H7-3 <=> C11H15-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6830, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (69.5799, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-CdCdH +""", +) + +entry( + index = 1847, + label = "C6H8-12 + C6H9-12 <=> C12H17-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (68.8268, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-CdCdCs +""", +) + +entry( + index = 1848, + label = "C6H8-12 + C7H7-3 <=> C13H15-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9020, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.8358, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-CbHH +""", +) + +entry( + index = 1849, + label = "C6H8-12 + C8H9 <=> C14H17-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.9489, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-CbCsH +""", +) + +entry( + index = 1850, + label = "C6H8-12 + C9H11-15 <=> C15H19-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (355, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.6895, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-CbCsCs +""", +) + +entry( + index = 1851, + label = "C3H3 + C6H8-12 <=> C9H11-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.8317, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-CtHH +""", +) + +entry( + index = 1852, + label = "C4H5-12 + C6H8-12 <=> C10H13-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1880, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.8652, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-CtCsH +""", +) + +entry( + index = 1853, + label = "C5H7-5 + C6H8-12 <=> C11H15-59", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.0201, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CsJ-CtCsCs +""", +) + +entry( + index = 1854, + label = "C6H8-12 + C2H3 <=> C8H11-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.24248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CdsJ-H +""", +) + +entry( + index = 1855, + label = "C6H8-12 + C3H5 <=> C9H13-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6690, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.322, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CdsJ-Cs +""", +) + +entry( + index = 1856, + label = "C6H8-12 + C6H5 <=> C12H13-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (19900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.75728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;CbJ +""", +) + +entry( + index = 1857, + label = "C6H6-7 + CH3 <=> C7H9-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.1838, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-HHH +""", +) + +entry( + index = 1858, + label = "C6H6-7 + C2H5 <=> C8H11-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1670, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.7989, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-CsHH +""", +) + +entry( + index = 1859, + label = "C6H6-7 + C3H7-2 <=> C9H13-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.77808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-CsCsH +""", +) + +entry( + index = 1860, + label = "C6H6-7 + C4H9 <=> C10H15-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (993, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0.87864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-CsCsCs +""", +) + +entry( + index = 1861, + label = "C6H6-7 + allyl <=> C9H11-37", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (34800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.5011, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-CdHH +""", +) + +entry( + index = 1862, + label = "C6H6-7 + C4H7-2 <=> C10H13-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3020, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.497, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-CdCsH +""", +) + +entry( + index = 1863, + label = "C6H6-7 + C5H9 <=> C11H15-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (391, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.4385, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-CdCsCs +""", +) + +entry( + index = 1864, + label = "C6H6-7 + C5H7-3 <=> C11H13-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.4965, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-CdCdH +""", +) + +entry( + index = 1865, + label = "C6H6-7 + C6H9-12 <=> C12H15-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2080, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.7434, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-CdCdCs +""", +) + +entry( + index = 1866, + label = "C6H6-7 + C7H7-3 <=> C13H13-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8050, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.7524, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-CbHH +""", +) + +entry( + index = 1867, + label = "C6H6-7 + C8H9 <=> C14H15-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1980, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.8654, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-CbCsH +""", +) + +entry( + index = 1868, + label = "C6H6-7 + C9H11-15 <=> C15H17-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (317, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.6061, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-CbCsCs +""", +) + +entry( + index = 1869, + label = "C3H3 + C6H6-7 <=> C9H9-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.7482, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-CtHH +""", +) + +entry( + index = 1870, + label = "C6H6-7 + C4H5-12 <=> C10H11-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.7818, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-CtCsH +""", +) + +entry( + index = 1871, + label = "C6H6-7 + C5H7-5 <=> C11H13-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (428, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.9366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CsJ-CtCsCs +""", +) + +entry( + index = 1872, + label = "C6H6-7 + C2H3 <=> C8H9-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.84096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CdsJ-H +""", +) + +entry( + index = 1873, + label = "C6H6-7 + C3H5 <=> C9H11-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5970, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.7196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CdsJ-Cs +""", +) + +entry( + index = 1874, + label = "C6H6-7 + C6H5 <=> C12H11-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-11.8407, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;CbJ +""", +) + +entry( + index = 1875, + label = "C7H8-19 + CH3 <=> C8H11-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.4265, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-HHH +""", +) + +entry( + index = 1876, + label = "C7H8-19 + C2H5 <=> C9H13-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-CsHH +""", +) + +entry( + index = 1877, + label = "C7H8-19 + C3H7-2 <=> C10H15-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1520, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.06264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-CsCsH +""", +) + +entry( + index = 1878, + label = "C7H8-19 + C4H9 <=> C11H17-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1130, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.87864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-CsCsCs +""", +) + +entry( + index = 1879, + label = "C7H8-19 + allyl <=> C10H13-48", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (39400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.7438, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-CdHH +""", +) + +entry( + index = 1880, + label = "C7H8-19 + C4H7-2 <=> C11H15-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3430, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.7397, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-CdCsH +""", +) + +entry( + index = 1881, + label = "C7H8-19 + C5H9 <=> C12H17-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (444, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.6812, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-CdCsCs +""", +) + +entry( + index = 1882, + label = "C7H8-19 + C5H7-3 <=> C12H15-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.7392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-CdCdH +""", +) + +entry( + index = 1883, + label = "C7H8-19 + C6H9-12 <=> C13H17-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.9861, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-CdCdCs +""", +) + +entry( + index = 1884, + label = "C7H8-19 + C7H7-3 <=> C14H15-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.9951, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-CbHH +""", +) + +entry( + index = 1885, + label = "C7H8-19 + C8H9 <=> C15H17-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2250, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.1082, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-CbCsH +""", +) + +entry( + index = 1886, + label = "C7H8-19 + C9H11-15 <=> C16H19-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (359, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.8488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-CbCsCs +""", +) + +entry( + index = 1887, + label = "C3H3 + C7H8-19 <=> C10H11-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.991, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-CtHH +""", +) + +entry( + index = 1888, + label = "C4H5-12 + C7H8-19 <=> C11H13-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.0245, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-CtCsH +""", +) + +entry( + index = 1889, + label = "C7H8-19 + C5H7-5 <=> C12H15-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (486, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.1794, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CsJ-CtCsCs +""", +) + +entry( + index = 1890, + label = "C7H8-19 + C2H3 <=> C9H11-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-3.59824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CdsJ-H +""", +) + +entry( + index = 1891, + label = "C7H8-19 + C3H5 <=> C10H13-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6770, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-4.47688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CdsJ-Cs +""", +) + +entry( + index = 1892, + label = "C7H8-19 + C6H5 <=> C13H13-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (20200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-13.598, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;CbJ +""", +) + +entry( + index = 1893, + label = "C8H8-5 + CH3 <=> C9H11-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (56900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.66088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-HHH +""", +) + +entry( + index = 1894, + label = "C8H8-5 + C2H5 <=> C10H13-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5780, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-CsHH +""", +) + +entry( + index = 1895, + label = "C8H8-5 + C3H7-2 <=> C11H15-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4630, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-CsCsH +""", +) + +entry( + index = 1896, + label = "C8H8-5 + C4H9 <=> C12H17-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3430, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-4.64424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-CsCsCs +""", +) + +entry( + index = 1897, + label = "C8H8-5 + allyl <=> C11H13-36", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (120000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.9782, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-CdHH +""", +) + +entry( + index = 1898, + label = "C8H8-5 + C4H7-2 <=> C12H15-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.9741, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-CdCsH +""", +) + +entry( + index = 1899, + label = "C8H8-5 + C5H9 <=> C13H17-57", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1350, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.8738, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-CdCsCs +""", +) + +entry( + index = 1900, + label = "C8H8-5 + C5H7-3 <=> C13H15-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.9736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-CdCdH +""", +) + +entry( + index = 1901, + label = "C8H8-5 + C6H9-12 <=> C14H17-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.2205, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-CdCdCs +""", +) + +entry( + index = 1902, + label = "C8H8-5 + C7H7-3 <=> C15H15-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (27800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.2295, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-CbHH +""", +) + +entry( + index = 1903, + label = "C8H8-5 + C8H9 <=> C16H17-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6850, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.3426, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-CbCsH +""", +) + +entry( + index = 1904, + label = "C8H8-5 + C9H11-15 <=> C17H19-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.0832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-CbCsCs +""", +) + +entry( + index = 1905, + label = "C8H8-5 + C3H3 <=> C11H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (25700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.2254, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-CtHH +""", +) + +entry( + index = 1906, + label = "C8H8-5 + C4H5-12 <=> C12H13-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.2589, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-CtCsH +""", +) + +entry( + index = 1907, + label = "C8H8-5 + C5H7-5 <=> C13H15-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.4138, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CsJ-CtCsCs +""", +) + +entry( + index = 1908, + label = "C8H8-5 + C2H3 <=> C10H11-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (38900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-7.36384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CdsJ-H +""", +) + +entry( + index = 1909, + label = "C8H8-5 + C3H5 <=> C11H13-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (20600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-8.24248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CdsJ-Cs +""", +) + +entry( + index = 1910, + label = "C8H8-5 + C6H5 <=> C14H13-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (61500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-17.3636, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;CbJ +""", +) + +entry( + index = 1911, + label = "C10H8-7 + CH3 <=> C11H11-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5370, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.5058, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-HHH +""", +) + +entry( + index = 1912, + label = "C10H8-7 + C2H5 <=> C12H13-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (545, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.1209, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-CsHH +""", +) + +entry( + index = 1913, + label = "C10H8-7 + C3H7-2 <=> C13H15-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (437, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.1419, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-CsCsH +""", +) + +entry( + index = 1914, + label = "C10H8-7 + C4H9 <=> C14H17-63", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (324, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.20064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-CsCsCs +""", +) + +entry( + index = 1915, + label = "C10H8-7 + allyl <=> C13H13-15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (11340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.8231, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-CdHH +""", +) + +entry( + index = 1916, + label = "C10H8-7 + C4H7-2 <=> C14H15-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (987, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.819, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-CdCsH +""", +) + +entry( + index = 1917, + label = "C10H8-7 + C5H9 <=> C15H17-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (128, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.7605, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-CdCsCs +""", +) + +entry( + index = 1918, + label = "C10H8-7 + C5H7-3 <=> C15H15-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1990, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (66.8603, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-CdCdH +""", +) + +entry( + index = 1919, + label = "C10H8-7 + C6H9-12 <=> C16H17-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (679, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (66.0654, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-CdCdCs +""", +) + +entry( + index = 1920, + label = "C10H8-7 + C7H7-3 <=> C17H15-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2630, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.1162, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-CbHH +""", +) + +entry( + index = 1921, + label = "C10H8-7 + C8H9 <=> C18H17-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (646, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.1874, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-CbCsH +""", +) + +entry( + index = 1922, + label = "C10H8-7 + C9H11-15 <=> C19H19-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (103, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.9281, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-CbCsCs +""", +) + +entry( + index = 1923, + label = "C10H8-7 + C3H3 <=> C13H11-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2430, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.0702, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-CtHH +""", +) + +entry( + index = 1924, + label = "C4H5-12 + C10H8-7 <=> C14H13-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (548, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.1456, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-CtCsH +""", +) + +entry( + index = 1925, + label = "C10H8-7 + C5H7-5 <=> C15H15-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.2586, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CsJ-CtCsCs +""", +) + +entry( + index = 1926, + label = "C10H8-7 + C2H3 <=> C12H11-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3670, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.48104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CdsJ-H +""", +) + +entry( + index = 1927, + label = "C10H8-7 + C3H5 <=> C13H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1950, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.6024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CdsJ-Cs +""", +) + +entry( + index = 1928, + label = "C10H8-7 + C6H5 <=> C16H13-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-4.47688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;CbJ +""", +) + +entry( + index = 1929, + label = "C11H10-3 + CH3 <=> C12H13-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.8363, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-HHH +""", +) + +entry( + index = 1930, + label = "C11H10-3 + C2H5 <=> C13H15-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.4514, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-CsHH +""", +) + +entry( + index = 1931, + label = "C11H10-3 + C3H7-2 <=> C14H17-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (928, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.4725, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-CsCsH +""", +) + +entry( + index = 1932, + label = "C11H10-3 + C4H9 <=> C15H19-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (687, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-CsCsCs +""", +) + +entry( + index = 1933, + label = "C11H10-3 + allyl <=> C14H15-28", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (24000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.1537, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-CdHH +""", +) + +entry( + index = 1934, + label = "C11H10-3 + C4H7-2 <=> C15H17-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2090, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.1495, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-CdCsH +""", +) + +entry( + index = 1935, + label = "C11H10-3 + C5H9 <=> C16H19-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (271, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.091, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-CdCsCs +""", +) + +entry( + index = 1936, + label = "C11H10-3 + C5H7-3 <=> C16H17-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (66.1909, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-CdCdH +""", +) + +entry( + index = 1937, + label = "C11H10-3 + C6H9-12 <=> C17H19-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.3959, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-CdCdCs +""", +) + +entry( + index = 1938, + label = "C11H10-3 + C7H7-3 <=> C18H17-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.4468, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-CbHH +""", +) + +entry( + index = 1939, + label = "C11H10-3 + C8H9 <=> C19H19-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1370, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.518, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-CbCsH +""", +) + +entry( + index = 1940, + label = "C11H10-3 + C9H11-15 <=> C20H21-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (219, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.2586, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-CbCsCs +""", +) + +entry( + index = 1941, + label = "C3H3 + C11H10-3 <=> C14H13-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5150, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.4008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-CtHH +""", +) + +entry( + index = 1942, + label = "C4H5-12 + C11H10-3 <=> C15H15-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.4762, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-CtCsH +""", +) + +entry( + index = 1943, + label = "C11H10-3 + C5H7-5 <=> C16H17-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (296, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.5892, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CsJ-CtCsCs +""", +) + +entry( + index = 1944, + label = "C11H10-3 + C2H3 <=> C13H13-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CdsJ-H +""", +) + +entry( + index = 1945, + label = "C11H10-3 + C3H5 <=> C14H15-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4130, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.93296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CdsJ-Cs +""", +) + +entry( + index = 1946, + label = "C11H10-3 + C6H5 <=> C17H15-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-5.14632, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;CbJ +""", +) + +entry( + index = 1947, + label = "C6H4 + CH3 <=> C7H7-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (42600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.5143, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-HHH +""", +) + +entry( + index = 1948, + label = "C6H4 + C2H5 <=> C8H9-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.1294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-CsHH +""", +) + +entry( + index = 1949, + label = "C6H4 + C3H7-2 <=> C9H11-41", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.15048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-CsCsH +""", +) + +entry( + index = 1950, + label = "C6H4 + C4H9 <=> C10H13-51", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2580, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0.2092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-CsCsCs +""", +) + +entry( + index = 1951, + label = "C6H4 + allyl <=> C9H9-23", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (90000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.8317, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-CdHH +""", +) + +entry( + index = 1952, + label = "C6H4 + C4H7-2 <=> C10H11-38", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.8275, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-CdCsH +""", +) + +entry( + index = 1953, + label = "C6H4 + C5H9 <=> C11H13-38", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1014, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.769, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-CdCsCs +""", +) + +entry( + index = 1954, + label = "C6H4 + C5H7-3 <=> C11H11-14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (15800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.8689, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-CdCdH +""", +) + +entry( + index = 1955, + label = "C6H4 + C6H9-12 <=> C12H13-33", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.1158, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-CdCdCs +""", +) + +entry( + index = 1956, + label = "C6H4 + C7H7-3 <=> C13H11-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (20800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-CbHH +""", +) + +entry( + index = 1957, + label = "C6H4 + C8H9 <=> C14H13-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-CbCsH +""", +) + +entry( + index = 1958, + label = "C6H4 + C9H11-15 <=> C15H15-21", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (822, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.9366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-CbCsCs +""", +) + +entry( + index = 1959, + label = "C6H4 + C3H3 <=> C9H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (19280, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.0788, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-CtHH +""", +) + +entry( + index = 1960, + label = "C6H4 + C4H5-12 <=> C10H9-34", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.1542, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-CtCsH +""", +) + +entry( + index = 1961, + label = "C6H4 + C5H7-5 <=> C11H11-15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.309, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CsJ-CtCsCs +""", +) + +entry( + index = 1962, + label = "C6H4 + C2H3 <=> C8H7-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (29200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CdsJ-H +""", +) + +entry( + index = 1963, + label = "C6H4 + C3H5 <=> C9H9-24", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (15460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-3.38904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CdsJ-Cs +""", +) + +entry( + index = 1964, + label = "C6H4 + C6H5 <=> C12H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (46000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-12.4683, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;CbJ +""", +) + +entry( + index = 1965, + label = "C7H6-4 + CH3 <=> C8H9-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.1796, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-HHH +""", +) + +entry( + index = 1966, + label = "C7H6-4 + C2H5 <=> C9H11-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.7947, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-CsHH +""", +) + +entry( + index = 1967, + label = "C7H6-4 + C3H7-2 <=> C10H13-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1780, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.77392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-CsCsH +""", +) + +entry( + index = 1968, + label = "C7H6-4 + C4H9 <=> C11H15-63", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1320, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.12552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-CsCsCs +""", +) + +entry( + index = 1969, + label = "C7H6-4 + allyl <=> C10H11-39", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (46000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.497, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-CdHH +""", +) + +entry( + index = 1970, + label = "C7H6-4 + C4H7-2 <=> C11H13-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.4928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-CdCsH +""", +) + +entry( + index = 1971, + label = "C7H6-4 + C5H9 <=> C12H15-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (519, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.4343, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-CdCsCs +""", +) + +entry( + index = 1972, + label = "C7H6-4 + C5H7-3 <=> C12H13-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8090, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.4923, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-CdCdH +""", +) + +entry( + index = 1973, + label = "C7H6-4 + C6H9-12 <=> C13H15-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2760, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.7392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-CdCdCs +""", +) + +entry( + index = 1974, + label = "C7H6-4 + C7H7-3 <=> C14H13-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.7482, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-CbHH +""", +) + +entry( + index = 1975, + label = "C7H6-4 + C8H9 <=> C15H15-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2630, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.8613, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-CbCsH +""", +) + +entry( + index = 1976, + label = "C7H6-4 + C9H11-15 <=> C16H17-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (420, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.6019, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-CbCsCs +""", +) + +entry( + index = 1977, + label = "C7H6-4 + C3H3 <=> C10H9-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9870, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.7441, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-CtHH +""", +) + +entry( + index = 1978, + label = "C4H5-12 + C7H6-4 <=> C11H11-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2230, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.7776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-CtCsH +""", +) + +entry( + index = 1979, + label = "C5H7-5 + C7H6-4 <=> C12H13-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (568, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.9325, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CsJ-CtCsCs +""", +) + +entry( + index = 1980, + label = "C7H6-4 + C2H3 <=> C9H9-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.84512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CdsJ-H +""", +) + +entry( + index = 1981, + label = "C7H6-4 + C3H5 <=> C10H11-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CdsJ-Cs +""", +) + +entry( + index = 1982, + label = "C7H6-4 + C6H5 <=> C13H11-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (23600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-12.8449, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;CbJ +""", +) + +entry( + index = 1983, + label = "C5H4 + CH3 <=> C6H7-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.539, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-HHH +""", +) + +entry( + index = 1984, + label = "C5H4 + C2H5 <=> C7H9-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.1542, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-CsHH +""", +) + +entry( + index = 1985, + label = "C5H4 + C3H7-2 <=> C8H11-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1280, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-CsCsH +""", +) + +entry( + index = 1986, + label = "C5H4 + C4H9 <=> C9H13-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (951, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.2339, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-CsCsCs +""", +) + +entry( + index = 1987, + label = "C5H4 + allyl <=> C8H9-13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (33200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.8564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-CdHH +""", +) + +entry( + index = 1988, + label = "C5H4 + C4H7-2 <=> C9H11-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.8522, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-CdCsH +""", +) + +entry( + index = 1989, + label = "C5H4 + C5H9 <=> C10H13-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (374, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.7938, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-CdCsCs +""", +) + +entry( + index = 1990, + label = "C5H4 + C5H7-3 <=> C10H11-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (74.8936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-CdCdH +""", +) + +entry( + index = 1991, + label = "C5H4 + C6H9-12 <=> C11H13-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1990, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (74.0986, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-CdCdCs +""", +) + +entry( + index = 1992, + label = "C5H4 + C7H7-3 <=> C12H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7710, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.1495, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-CbHH +""", +) + +entry( + index = 1993, + label = "C5H4 + C8H9 <=> C13H13-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.2207, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-CbCsH +""", +) + +entry( + index = 1994, + label = "C5H4 + C9H11-15 <=> C14H15-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (303, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.9614, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-CbCsCs +""", +) + +entry( + index = 1995, + label = "C5H4 + C3H3 <=> C8H7-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.1035, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-CtHH +""", +) + +entry( + index = 1996, + label = "C4H5-12 + C5H4 <=> C9H9-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.1789, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-CtCsH +""", +) + +entry( + index = 1997, + label = "C5H4 + C5H7-5 <=> C10H11-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (410, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.2919, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CsJ-CtCsCs +""", +) + +entry( + index = 1998, + label = "C5H4 + C2H3 <=> C7H7-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.5143, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CdsJ-H +""", +) + +entry( + index = 1999, + label = "C5H4 + C3H5 <=> C8H9-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5710, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.6357, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CdsJ-Cs +""", +) + +entry( + index = 2000, + label = "C5H4 + C6H5 <=> C11H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.5564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;CbJ +""", +) + +entry( + index = 2001, + label = "C5H6-7 + CH3 <=> C6H9-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.0954, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-HHH +""", +) + +entry( + index = 2002, + label = "C5H6-7 + C2H5 <=> C7H11-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (712, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.7106, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-CsHH +""", +) + +entry( + index = 2003, + label = "C5H6-7 + C3H7-2 <=> C8H13-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (571, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.7316, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-CsCsH +""", +) + +entry( + index = 2004, + label = "C5H6-7 + C4H9 <=> C9H15-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (423, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.7903, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-CsCsCs +""", +) + +entry( + index = 2005, + label = "C5H6-7 + allyl <=> C8H11-35", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (14780, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.4128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-CdHH +""", +) + +entry( + index = 2006, + label = "C5H6-7 + C4H7-2 <=> C9H13-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1290, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.4086, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-CdCsH +""", +) + +entry( + index = 2007, + label = "C5H6-7 + C5H9 <=> C10H15-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (167, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.3502, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-CdCsCs +""", +) + +entry( + index = 2008, + label = "C5H6-7 + C5H7-3 <=> C10H13-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (78.4082, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-CdCdH +""", +) + +entry( + index = 2009, + label = "C5H6-7 + C6H9-12 <=> C11H15-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (887, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (77.655, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-CdCdCs +""", +) + +entry( + index = 2010, + label = "C5H6-7 + C7H7-3 <=> C12H13-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3430, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.6641, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-CbHH +""", +) + +entry( + index = 2011, + label = "C5H6-7 + C8H9 <=> C13H15-57", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (843, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.7771, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-CbCsH +""", +) + +entry( + index = 2012, + label = "C5H6-7 + C9H11-15 <=> C14H17-65", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (135, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.5178, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-CbCsCs +""", +) + +entry( + index = 2013, + label = "C5H6-7 + C3H3 <=> C8H9-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3170, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.6599, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-CtHH +""", +) + +entry( + index = 2014, + label = "C4H5-12 + C5H6-7 <=> C9H11-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (715, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.6934, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-CtCsH +""", +) + +entry( + index = 2015, + label = "C5H7-5 + C5H6-7 <=> C10H13-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (182, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.8483, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CsJ-CtCsCs +""", +) + +entry( + index = 2016, + label = "C5H6-7 + C2H3 <=> C7H9-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.0707, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CdsJ-H +""", +) + +entry( + index = 2017, + label = "C5H6-7 + C3H5 <=> C8H11-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.1921, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CdsJ-Cs +""", +) + +entry( + index = 2018, + label = "C5H6-7 + C6H5 <=> C11H11-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;CbJ +""", +) + +entry( + index = 2019, + label = "C6H8-13 + CH3 <=> C7H11-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7040, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.7984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-HHH +""", +) + +entry( + index = 2020, + label = "C6H8-13 + C2H5 <=> C8H13-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (715, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.4135, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-CsHH +""", +) + +entry( + index = 2021, + label = "C6H8-13 + C3H7-2 <=> C9H15-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (573, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.3927, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-CsCsH +""", +) + +entry( + index = 2022, + label = "C6H8-13 + C4H9 <=> C10H17-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (425, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.4933, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-CsCsCs +""", +) + +entry( + index = 2023, + label = "C6H8-13 + allyl <=> C9H13-53", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (14860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.1158, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-CdHH +""", +) + +entry( + index = 2024, + label = "C6H8-13 + C4H7-2 <=> C10H15-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1290, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.1116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-CdCsH +""", +) + +entry( + index = 2025, + label = "C6H8-13 + C5H9 <=> C11H17-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (167, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.0113, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-CdCsCs +""", +) + +entry( + index = 2026, + label = "C6H8-13 + C5H7-3 <=> C11H15-65", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (77.1111, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-CdCdH +""", +) + +entry( + index = 2027, + label = "C6H8-13 + C6H9-12 <=> C12H17-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (890, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (76.358, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-CdCdCs +""", +) + +entry( + index = 2028, + label = "C6H8-13 + C7H7-3 <=> C13H15-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.367, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-CbHH +""", +) + +entry( + index = 2029, + label = "C6H8-13 + C8H9 <=> C14H17-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (847, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.4801, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-CbCsH +""", +) + +entry( + index = 2030, + label = "C6H8-13 + C9H11-15 <=> C15H19-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (135, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.2207, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-CbCsCs +""", +) + +entry( + index = 2031, + label = "C3H3 + C6H8-13 <=> C9H11-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.3629, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-CtHH +""", +) + +entry( + index = 2032, + label = "C4H5-12 + C6H8-13 <=> C10H13-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (718, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.3964, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-CtCsH +""", +) + +entry( + index = 2033, + label = "C6H8-13 + C5H7-5 <=> C11H15-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (183, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.5513, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CsJ-CtCsCs +""", +) + +entry( + index = 2034, + label = "C6H8-13 + C2H3 <=> C8H11-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4810, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.7737, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CdsJ-H +""", +) + +entry( + index = 2035, + label = "C6H8-13 + C3H5 <=> C9H13-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2550, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.8532, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CdsJ-Cs +""", +) + +entry( + index = 2036, + label = "C6H8-13 + C6H5 <=> C12H13-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.77392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;CbJ +""", +) + +entry( + index = 2037, + label = "C7H10-8 + CH3 <=> C8H13-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8850, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.1666, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-HHH +""", +) + +entry( + index = 2038, + label = "C7H10-8 + C2H5 <=> C9H15-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (899, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.7818, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-CsHH +""", +) + +entry( + index = 2039, + label = "C7H10-8 + C3H7-2 <=> C10H17-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (721, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.8028, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-CsCsH +""", +) + +entry( + index = 2040, + label = "C7H10-8 + C4H9 <=> C11H19-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (534, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.8615, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-CsCsCs +""", +) + +entry( + index = 2041, + label = "C7H10-8 + allyl <=> C10H15-57", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (18680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.484, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-CdHH +""", +) + +entry( + index = 2042, + label = "C7H10-8 + C4H7-2 <=> C11H17-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1630, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.4798, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-CdCsH +""", +) + +entry( + index = 2043, + label = "C7H10-8 + C5H9 <=> C12H19-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (210, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.4214, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-CdCsCs +""", +) + +entry( + index = 2044, + label = "C7H10-8 + C5H7-3 <=> C12H17-57", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3280, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (75.5212, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-CdCdH +""", +) + +entry( + index = 2045, + label = "C7H10-8 + C6H9-12 <=> C13H19-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (74.7681, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-CdCdCs +""", +) + +entry( + index = 2046, + label = "C7H10-8 + C7H7-3 <=> C14H17-67", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.7771, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-CbHH +""", +) + +entry( + index = 2047, + label = "C7H10-8 + C8H9 <=> C15H19-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1070, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.8483, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-CbCsH +""", +) + +entry( + index = 2048, + label = "C7H10-8 + C9H11-15 <=> C16H21-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (170, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.589, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-CbCsCs +""", +) + +entry( + index = 2049, + label = "C7H10-8 + C3H3 <=> C10H13-57", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.7311, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-CtHH +""", +) + +entry( + index = 2050, + label = "C4H5-12 + C7H10-8 <=> C11H15-67", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (903, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.8065, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-CtCsH +""", +) + +entry( + index = 2051, + label = "C7H10-8 + C5H7-5 <=> C12H17-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (230, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.9195, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CsJ-CtCsCs +""", +) + +entry( + index = 2052, + label = "C7H10-8 + C2H3 <=> C9H13-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.1419, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CdsJ-H +""", +) + +entry( + index = 2053, + label = "C7H10-8 + C3H5 <=> C10H15-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3210, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.2633, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CdsJ-Cs +""", +) + +entry( + index = 2054, + label = "C7H10-8 + C6H5 <=> C13H15-59", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;CbJ +""", +) + +entry( + index = 2055, + label = "C7H8-20 + CH3 <=> C8H11-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.0832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-HHH +""", +) + +entry( + index = 2056, + label = "C7H8-20 + C2H5 <=> C9H13-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (803, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.6983, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-CsHH +""", +) + +entry( + index = 2057, + label = "C7H8-20 + C3H7-2 <=> C10H15-59", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (644, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.7194, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-CsCsH +""", +) + +entry( + index = 2058, + label = "C7H8-20 + C4H9 <=> C11H17-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (477, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.81992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-CsCsCs +""", +) + +entry( + index = 2059, + label = "C7H8-20 + allyl <=> C10H13-58", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (16680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.4006, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-CdHH +""", +) + +entry( + index = 2060, + label = "C7H8-20 + C4H7-2 <=> C11H15-68", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1450, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.3964, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-CdCsH +""", +) + +entry( + index = 2061, + label = "C7H8-20 + C5H9 <=> C12H17-59", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (188, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.3379, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-CdCsCs +""", +) + +entry( + index = 2062, + label = "C7H8-20 + C5H7-3 <=> C12H15-57", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2930, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.4378, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-CdCdH +""", +) + +entry( + index = 2063, + label = "C7H8-20 + C6H9-12 <=> C13H17-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.6846, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-CdCdCs +""", +) + +entry( + index = 2064, + label = "C7H8-20 + C7H7-3 <=> C14H15-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3870, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.6937, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-CbHH +""", +) + +entry( + index = 2065, + label = "C7H8-20 + C8H9 <=> C15H17-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (951, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.7649, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-CbCsH +""", +) + +entry( + index = 2066, + label = "C7H8-20 + C9H11-15 <=> C16H19-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (152, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.5055, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-CbCsCs +""", +) + +entry( + index = 2067, + label = "C7H8-20 + C3H3 <=> C10H11-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.6477, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-CtHH +""", +) + +entry( + index = 2068, + label = "C7H8-20 + C4H5-12 <=> C11H13-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (806, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.723, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-CtCsH +""", +) + +entry( + index = 2069, + label = "C7H8-20 + C5H7-5 <=> C12H15-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (206, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.8779, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CsJ-CtCsCs +""", +) + +entry( + index = 2070, + label = "C7H8-20 + C2H3 <=> C9H11-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5410, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.05848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CdsJ-H +""", +) + +entry( + index = 2071, + label = "C7H8-20 + C3H5 <=> C10H13-59", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2870, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.17984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CdsJ-Cs +""", +) + +entry( + index = 2072, + label = "C7H8-20 + C6H5 <=> C13H13-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-5.89944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;CbJ +""", +) + +entry( + index = 2073, + label = "C8H10-4 + CH3 <=> C9H13-57", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8970, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.3259, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-HHH +""", +) + +entry( + index = 2074, + label = "C8H10-4 + C2H5 <=> C10H15-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (911, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.9829, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-CsHH +""", +) + +entry( + index = 2075, + label = "C8H10-4 + C3H7-2 <=> C11H17-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (731, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.9621, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-CsCsH +""", +) + +entry( + index = 2076, + label = "C8H10-4 + C4H9 <=> C12H19-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (541, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.06264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-CsCsCs +""", +) + +entry( + index = 2077, + label = "C8H10-4 + allyl <=> C11H15-69", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (18920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.6433, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-CdHH +""", +) + +entry( + index = 2078, + label = "C8H10-4 + C4H7-2 <=> C12H17-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1650, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.6391, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-CdCsH +""", +) + +entry( + index = 2079, + label = "C8H10-4 + C5H9 <=> C13H19-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (213, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.5806, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-CdCsCs +""", +) + +entry( + index = 2080, + label = "C8H10-4 + C5H7-3 <=> C13H17-59", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3320, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (63.6805, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-CdCdH +""", +) + +entry( + index = 2081, + label = "C8H10-4 + C6H9-12 <=> C14H19-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1130, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (62.9274, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-CdCdCs +""", +) + +entry( + index = 2082, + label = "C8H10-4 + C7H7-3 <=> C15H17-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.9364, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-CbHH +""", +) + +entry( + index = 2083, + label = "C8H10-4 + C8H9 <=> C16H19-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1080, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.0076, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-CbCsH +""", +) + +entry( + index = 2084, + label = "C8H10-4 + C9H11-15 <=> C17H21-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (173, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.7482, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-CbCsCs +""", +) + +entry( + index = 2085, + label = "C8H10-4 + C3H3 <=> C11H13-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.8904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-CtHH +""", +) + +entry( + index = 2086, + label = "C8H10-4 + C4H5-12 <=> C12H15-59", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (915, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.9658, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-CtCsH +""", +) + +entry( + index = 2087, + label = "C8H10-4 + C5H7-5 <=> C13H17-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (233, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.1206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CsJ-CtCsCs +""", +) + +entry( + index = 2088, + label = "C8H10-4 + C2H3 <=> C10H13-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6130, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.34304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CdsJ-H +""", +) + +entry( + index = 2089, + label = "C8H10-4 + C3H5 <=> C11H15-70", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3250, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.42256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CdsJ-Cs +""", +) + +entry( + index = 2090, + label = "C8H10-4 + C6H5 <=> C14H15-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9690, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-7.65672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;CbJ +""", +) + +entry( + index = 2091, + label = "C9H10-12 + CH3 <=> C10H13-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (27300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.5603, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-HHH +""", +) + +entry( + index = 2092, + label = "C9H10-12 + C2H5 <=> C11H15-71", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2780, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.1754, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-CsHH +""", +) + +entry( + index = 2093, + label = "C9H10-12 + C3H7-2 <=> C12H17-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2230, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.19648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-CsCsH +""", +) + +entry( + index = 2094, + label = "C9H10-12 + C4H9 <=> C13H19-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1650, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.2552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-CsCsCs +""", +) + +entry( + index = 2095, + label = "C9H10-12 + allyl <=> C12H15-60", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (57600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.8777, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-CdHH +""", +) + +entry( + index = 2096, + label = "C9H10-12 + C4H7-2 <=> C13H17-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5020, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.8735, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-CdCsH +""", +) + +entry( + index = 2097, + label = "C9H10-12 + C5H9 <=> C14H19-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (650, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.815, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-CdCsCs +""", +) + +entry( + index = 2098, + label = "C9H10-12 + C5H7-3 <=> C14H17-68", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.9149, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-CdCdH +""", +) + +entry( + index = 2099, + label = "C9H10-12 + C6H9-12 <=> C15H19-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.1618, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-CdCdCs +""", +) + +entry( + index = 2100, + label = "C9H10-12 + C7H7-3 <=> C16H17-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.1708, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-CbHH +""", +) + +entry( + index = 2101, + label = "C9H10-12 + C8H9 <=> C17H19-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3290, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.242, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-CbCsH +""", +) + +entry( + index = 2102, + label = "C9H10-12 + C9H11-15 <=> C18H21-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (526, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.9826, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-CbCsCs +""", +) + +entry( + index = 2103, + label = "C9H10-12 + C3H3 <=> C12H13-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-CtHH +""", +) + +entry( + index = 2104, + label = "C9H10-12 + C4H5-12 <=> C13H15-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.2002, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-CtCsH +""", +) + +entry( + index = 2105, + label = "C9H10-12 + C5H7-5 <=> C14H17-69", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (711, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.355, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CsJ-CtCsCs +""", +) + +entry( + index = 2106, + label = "C9H10-12 + C2H3 <=> C11H13-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.4644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CdsJ-H +""", +) + +entry( + index = 2107, + label = "C9H10-12 + C3H5 <=> C12H15-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9910, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.34304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CdsJ-Cs +""", +) + +entry( + index = 2108, + label = "C9H10-12 + C6H5 <=> C15H15-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (29500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-11.4223, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;CbJ +""", +) + +entry( + index = 2109, + label = "C11H10-4 + CH3 <=> C12H13-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2580, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.447, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-HHH +""", +) + +entry( + index = 2110, + label = "C11H10-4 + C2H5 <=> C13H15-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (262, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.0622, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-CsHH +""", +) + +entry( + index = 2111, + label = "C11H10-4 + C3H7-2 <=> C14H17-70", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (210, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.0414, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-CsCsH +""", +) + +entry( + index = 2112, + label = "C11H10-4 + C4H9 <=> C15H19-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (156, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.1419, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-CsCsCs +""", +) + +entry( + index = 2113, + label = "C11H10-4 + allyl <=> C14H15-33", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.7644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-CdHH +""", +) + +entry( + index = 2114, + label = "C11H10-4 + C4H7-2 <=> C15H17-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (474, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.7602, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-CdCsH +""", +) + +entry( + index = 2115, + label = "C11H10-4 + C5H9 <=> C16H19-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (61.3, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.6599, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-CdCsCs +""", +) + +entry( + index = 2116, + label = "C11H10-4 + C5H7-3 <=> C16H17-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (956, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.7598, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-CdCdH +""", +) + +entry( + index = 2117, + label = "C11H10-4 + C6H9-12 <=> C17H19-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (326, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.0066, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-CdCdCs +""", +) + +entry( + index = 2118, + label = "C11H10-4 + C7H7-3 <=> C18H17-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1260, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.0157, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-CbHH +""", +) + +entry( + index = 2119, + label = "C11H10-4 + C8H9 <=> C19H19-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (310, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.0869, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-CbCsH +""", +) + +entry( + index = 2120, + label = "C11H10-4 + C9H11-15 <=> C20H21-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (49.7, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.8694, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-CbCsCs +""", +) + +entry( + index = 2121, + label = "C3H3 + C11H10-4 <=> C14H13-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1170, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.9697, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-CtHH +""", +) + +entry( + index = 2122, + label = "C4H5-12 + C11H10-4 <=> C15H15-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (263, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.045, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-CtCsH +""", +) + +entry( + index = 2123, + label = "C5H7-5 + C11H10-4 <=> C16H17-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (67.1, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.1999, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CsJ-CtCsCs +""", +) + +entry( + index = 2124, + label = "C11H10-4 + C2H3 <=> C13H13-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1760, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.4223, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CdsJ-H +""", +) + +entry( + index = 2125, + label = "C11H10-4 + C3H5 <=> C14H15-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (936, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.5018, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CdsJ-Cs +""", +) + +entry( + index = 2126, + label = "C11H10-4 + C6H5 <=> C17H15-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (1.42256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;CbJ +""", +) + +entry( + index = 2127, + label = "C12H12-4 + CH3 <=> C13H15-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5470, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (26.7776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-HHH +""", +) + +entry( + index = 2128, + label = "C12H12-4 + C2H5 <=> C14H17-71", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (556, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.3927, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-CsHH +""", +) + +entry( + index = 2129, + label = "C12H12-4 + C3H7-2 <=> C15H19-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (446, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.3719, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-CsCsH +""", +) + +entry( + index = 2130, + label = "C12H12-4 + C4H9 <=> C16H21-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.4725, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-CsCsCs +""", +) + +entry( + index = 2131, + label = "C12H12-4 + allyl <=> C15H17-41", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (11540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.095, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-CdHH +""", +) + +entry( + index = 2132, + label = "C12H12-4 + C4H7-2 <=> C16H19-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.0908, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-CdCsH +""", +) + +entry( + index = 2133, + label = "C12H12-4 + C5H9 <=> C17H21-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (130, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.9905, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-CdCsCs +""", +) + +entry( + index = 2134, + label = "C12H12-4 + C5H7-3 <=> C17H19-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2030, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.0903, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-CdCdH +""", +) + +entry( + index = 2135, + label = "C12H12-4 + C6H9-12 <=> C18H21-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (692, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (71.3372, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-CdCdCs +""", +) + +entry( + index = 2136, + label = "C12H12-4 + C7H7-3 <=> C19H19-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.3462, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-CbHH +""", +) + +entry( + index = 2137, + label = "C12H12-4 + C8H9 <=> C20H21-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (658, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.4174, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-CbCsH +""", +) + +entry( + index = 2138, + label = "C12H12-4 + C9H11-15 <=> C21H23-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (105, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.1999, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-CbCsCs +""", +) + +entry( + index = 2139, + label = "C12H12-4 + C3H3 <=> C15H15-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2470, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.3002, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-CtHH +""", +) + +entry( + index = 2140, + label = "C4H5-12 + C12H12-4 <=> C16H17-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (558, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.3756, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-CtCsH +""", +) + +entry( + index = 2141, + label = "C5H7-5 + C12H12-4 <=> C17H19-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (142, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.5305, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CsJ-CtCsCs +""", +) + +entry( + index = 2142, + label = "C12H12-4 + C2H3 <=> C14H15-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3740, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.7529, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CdsJ-H +""", +) + +entry( + index = 2143, + label = "C12H12-4 + C3H5 <=> C15H17-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1980, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.8324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CdsJ-Cs +""", +) + +entry( + index = 2144, + label = "C12H12-4 + C6H5 <=> C18H17-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5910, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0.75312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;CbJ +""", +) + +entry( + index = 2145, + label = "C7H6-5 + CH3 <=> C8H9-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.4556, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-HHH +""", +) + +entry( + index = 2146, + label = "C7H6-5 + C2H5 <=> C9H11-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1040, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.0707, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-CsHH +""", +) + +entry( + index = 2147, + label = "C7H6-5 + C3H7-2 <=> C10H13-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (834, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.0499, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-CsCsH +""", +) + +entry( + index = 2148, + label = "C7H6-5 + C4H9 <=> C11H15-72", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (618, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.15048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-CsCsCs +""", +) + +entry( + index = 2149, + label = "C7H6-5 + allyl <=> C10H11-44", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (21600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.773, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-CdHH +""", +) + +entry( + index = 2150, + label = "C7H6-5 + C4H7-2 <=> C11H13-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1880, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-CdCsH +""", +) + +entry( + index = 2151, + label = "C7H6-5 + C5H9 <=> C12H15-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (243, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.7103, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-CdCsCs +""", +) + +entry( + index = 2152, + label = "C7H6-5 + C5H7-3 <=> C12H13-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.7683, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-CdCdH +""", +) + +entry( + index = 2153, + label = "C7H6-5 + C6H9-12 <=> C13H15-63", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.0152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-CdCdCs +""", +) + +entry( + index = 2154, + label = "C7H6-5 + C7H7-3 <=> C14H13-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.0242, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-CbHH +""", +) + +entry( + index = 2155, + label = "C7H6-5 + C8H9 <=> C15H15-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1230, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.1373, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-CbCsH +""", +) + +entry( + index = 2156, + label = "C7H6-5 + C9H11-15 <=> C16H17-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (197, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.8779, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-CbCsCs +""", +) + +entry( + index = 2157, + label = "C7H6-5 + C3H3 <=> C10H9-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4630, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.0201, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-CtHH +""", +) + +entry( + index = 2158, + label = "C7H6-5 + C4H5-12 <=> C11H11-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1040, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.0536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-CtCsH +""", +) + +entry( + index = 2159, + label = "C5H7-5 + C7H6-5 <=> C12H13-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (266, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.2085, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CsJ-CtCsCs +""", +) + +entry( + index = 2160, + label = "C7H6-5 + C2H3 <=> C9H9-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.43088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CdsJ-H +""", +) + +entry( + index = 2161, + label = "C7H6-5 + C3H5 <=> C10H11-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3720, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.55224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CdsJ-Cs +""", +) + +entry( + index = 2162, + label = "C7H6-5 + C6H5 <=> C13H11-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-6.56888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;CbJ +""", +) + +entry( + index = 2163, + label = "C8H8-6 + CH3 <=> C9H11-48", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (21000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.079, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-HHH +""", +) + +entry( + index = 2164, + label = "C8H8-6 + C2H5 <=> C10H13-63", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.6942, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-CsHH +""", +) + +entry( + index = 2165, + label = "C8H8-6 + C3H7-2 <=> C11H15-73", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1708, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-CsCsH +""", +) + +entry( + index = 2166, + label = "C8H8-6 + C4H9 <=> C12H17-62", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1266, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.77392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-CsCsCs +""", +) + +entry( + index = 2167, + label = "C8H8-6 + allyl <=> C11H13-45", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (44400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.3964, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-CdHH +""", +) + +entry( + index = 2168, + label = "C8H8-6 + C4H7-2 <=> C12H15-63", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.3922, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-CdCsH +""", +) + +entry( + index = 2169, + label = "C8H8-6 + C5H9 <=> C13H17-62", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (498, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.3338, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-CdCsCs +""", +) + +entry( + index = 2170, + label = "C8H8-6 + C5H7-3 <=> C13H15-64", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7780, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.4336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-CdCdH +""", +) + +entry( + index = 2171, + label = "C8H8-6 + C6H9-12 <=> C14H17-72", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (63.6805, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-CdCdCs +""", +) + +entry( + index = 2172, + label = "C8H8-6 + C7H7-3 <=> C15H15-27", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10260, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.6895, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-CbHH +""", +) + +entry( + index = 2173, + label = "C8H8-6 + C8H9 <=> C16H17-37", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2520, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.7607, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-CbCsH +""", +) + +entry( + index = 2174, + label = "C8H8-6 + C9H11-15 <=> C17H19-36", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (404, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.5014, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-CbCsCs +""", +) + +entry( + index = 2175, + label = "C8H8-6 + C3H3 <=> C11H11-19", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (9480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.6435, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-CtHH +""", +) + +entry( + index = 2176, + label = "C4H5-12 + C8H8-6 <=> C12H13-42", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.7189, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-CtCsH +""", +) + +entry( + index = 2177, + label = "C8H8-6 + C5H7-5 <=> C13H15-65", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (546, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.8738, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CsJ-CtCsCs +""", +) + +entry( + index = 2178, + label = "C8H8-6 + C2H3 <=> C10H11-46", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (14340, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.05432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CdsJ-H +""", +) + +entry( + index = 2179, + label = "C8H8-6 + C3H5 <=> C11H13-46", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.17568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CdsJ-Cs +""", +) + +entry( + index = 2180, + label = "C8H8-6 + C6H5 <=> C14H13-14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (22600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-6.9036, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;CbJ +""", +) + +entry( + index = 2181, + label = "C6H6-8 + CH3 <=> C7H9-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.4803, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-HHH +""", +) + +entry( + index = 2182, + label = "C6H6-8 + C2H5 <=> C8H11-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (769, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.0954, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-CsHH +""", +) + +entry( + index = 2183, + label = "C6H6-8 + C3H7-2 <=> C9H13-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (616, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.0746, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-CsCsH +""", +) + +entry( + index = 2184, + label = "C6H6-8 + C4H9 <=> C10H15-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (457, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-CsCsCs +""", +) + +entry( + index = 2185, + label = "C6H6-8 + allyl <=> C9H11-49", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (15960, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.7977, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-CdHH +""", +) + +entry( + index = 2186, + label = "C6H6-8 + C4H7-2 <=> C10H13-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.7935, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-CdCsH +""", +) + +entry( + index = 2187, + label = "C6H6-8 + C5H9 <=> C11H15-74", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.6932, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-CdCsCs +""", +) + +entry( + index = 2188, + label = "C6H6-8 + C5H7-3 <=> C11H13-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (80.793, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-CdCdH +""", +) + +entry( + index = 2189, + label = "C6H6-8 + C6H9-12 <=> C12H15-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (957, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (80.0399, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-CdCdCs +""", +) + +entry( + index = 2190, + label = "C6H6-8 + C7H7-3 <=> C13H13-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.049, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-CbHH +""", +) + +entry( + index = 2191, + label = "C6H6-8 + C8H9 <=> C14H15-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (911, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.1202, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-CbCsH +""", +) + +entry( + index = 2192, + label = "C6H6-8 + C9H11-15 <=> C15H17-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (146, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.9026, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-CbCsCs +""", +) + +entry( + index = 2193, + label = "C3H3 + C6H6-8 <=> C9H9-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3420, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.003, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-CtHH +""", +) + +entry( + index = 2194, + label = "C6H6-8 + C4H5-12 <=> C10H11-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (772, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.0783, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-CtCsH +""", +) + +entry( + index = 2195, + label = "C5H7-5 + C6H6-8 <=> C11H13-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (197, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.2332, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CsJ-CtCsCs +""", +) + +entry( + index = 2196, + label = "C6H6-8 + C2H3 <=> C8H9-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.4556, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CdsJ-H +""", +) + +entry( + index = 2197, + label = "C6H6-8 + C3H5 <=> C9H11-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2740, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.5351, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CdsJ-Cs +""", +) + +entry( + index = 2198, + label = "C6H6-8 + C6H5 <=> C12H11-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.45584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;CbJ +""", +) + +entry( + index = 2199, + label = "CH3 + C3H4 <=> C4H7-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (39000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.4678, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-HHH +""", +) + +entry( + index = 2200, + label = "C3H4 + C2H5 <=> C5H9-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3960, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.083, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-CsHH +""", +) + +entry( + index = 2201, + label = "C3H4 + C3H7-2 <=> C6H11-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-CsCsH +""", +) + +entry( + index = 2202, + label = "C3H4 + C4H9 <=> C7H13-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2350, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.1627, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-CsCsCs +""", +) + +entry( + index = 2203, + label = "C3H4 + allyl <=> C6H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (82400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.7852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-CdHH +""", +) + +entry( + index = 2204, + label = "C3H4 + C4H7-2 <=> C7H11-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7170, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.781, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-CdCsH +""", +) + +entry( + index = 2205, + label = "C3H4 + C5H9 <=> C8H13-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (927, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.7226, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-CdCsCs +""", +) + +entry( + index = 2206, + label = "C3H4 + C5H7-3 <=> C8H11-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (77.8224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-CdCdH +""", +) + +entry( + index = 2207, + label = "C3H4 + C6H9-12 <=> C9H13-59", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4940, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (77.0693, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-CdCdCs +""", +) + +entry( + index = 2208, + label = "C3H4 + C7H7-3 <=> C10H11-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (19100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.0783, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-CbHH +""", +) + +entry( + index = 2209, + label = "C3H4 + C8H9 <=> C11H13-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4690, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.1495, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-CbCsH +""", +) + +entry( + index = 2210, + label = "C3H4 + C9H11-15 <=> C12H15-65", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (751, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.8902, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-CbCsCs +""", +) + +entry( + index = 2211, + label = "C3H3 + C3H4 <=> C6H7-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.0323, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-CtHH +""", +) + +entry( + index = 2212, + label = "C4H5-12 + C3H4 <=> C7H9-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3980, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.1077, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-CtCsH +""", +) + +entry( + index = 2213, + label = "C5H7-5 + C3H4 <=> C8H11-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.2626, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CsJ-CtCsCs +""", +) + +entry( + index = 2214, + label = "C2H3 + C3H4 <=> C5H7-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (26700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.4431, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CdsJ-H +""", +) + +entry( + index = 2215, + label = "C3H4 + C3H5 <=> C6H9-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.5645, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CdsJ-Cs +""", +) + +entry( + index = 2216, + label = "C3H4 + C6H5 <=> C9H9-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (42200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.4852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CbJ +""", +) + +entry( + index = 2217, + label = "CH3 + C4H6-4 <=> C5H9-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (44700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.1583, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-HHH +""", +) + +entry( + index = 2218, + label = "C4H6-4 + C2H5 <=> C6H11-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4540, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.8153, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-CsHH +""", +) + +entry( + index = 2219, + label = "C4H6-4 + C3H7-2 <=> C7H13-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3640, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.7945, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-CsCsH +""", +) + +entry( + index = 2220, + label = "C4H6-4 + C4H9 <=> C8H15-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.895, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-CsCsCs +""", +) + +entry( + index = 2221, + label = "C4H6-4 + allyl <=> C7H11-41", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (94400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.4757, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-CdHH +""", +) + +entry( + index = 2222, + label = "C4H6-4 + C4H7-2 <=> C8H13-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.5134, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-CdCsH +""", +) + +entry( + index = 2223, + label = "C4H6-4 + C5H9 <=> C9H15-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.413, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-CdCsCs +""", +) + +entry( + index = 2224, + label = "C4H6-4 + C5H7-3 <=> C9H13-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (73.5129, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-CdCdH +""", +) + +entry( + index = 2225, + label = "C4H6-4 + C6H9-12 <=> C10H15-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.7598, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-CdCdCs +""", +) + +entry( + index = 2226, + label = "C4H6-4 + C7H7-3 <=> C11H13-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-CbHH +""", +) + +entry( + index = 2227, + label = "C4H6-4 + C8H9 <=> C12H15-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-CbCsH +""", +) + +entry( + index = 2228, + label = "C4H6-4 + C9H11-15 <=> C13H17-63", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (861, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.5806, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-CbCsCs +""", +) + +entry( + index = 2229, + label = "C3H3 + C4H6-4 <=> C7H9-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (20200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.7228, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-CtHH +""", +) + +entry( + index = 2230, + label = "C4H5-12 + C4H6-4 <=> C8H11-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4560, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.7982, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-CtCsH +""", +) + +entry( + index = 2231, + label = "C5H7-5 + C4H6-4 <=> C9H13-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1160, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.953, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CsJ-CtCsCs +""", +) + +entry( + index = 2232, + label = "C2H3 + C4H6-4 <=> C6H9-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (30600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.1754, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CdsJ-H +""", +) + +entry( + index = 2233, + label = "C4H6-4 + C3H5 <=> C7H11-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.255, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CdsJ-Cs +""", +) + +entry( + index = 2234, + label = "C4H6-4 + C6H5 <=> C10H11-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (48300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.17568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;CbJ +""", +) + +entry( + index = 2235, + label = "CH3 + C5H8-6 <=> C6H11-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (57300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.4346, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-HHH +""", +) + +entry( + index = 2236, + label = "C5H8-6 + C2H5 <=> C7H13-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5820, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.0497, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-CsHH +""", +) + +entry( + index = 2237, + label = "C5H8-6 + C3H7-2 <=> C8H15-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4670, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.0707, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-CsCsH +""", +) + +entry( + index = 2238, + label = "C5H8-6 + C4H9 <=> C9H17-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.1294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-CsCsCs +""", +) + +entry( + index = 2239, + label = "C5H8-6 + allyl <=> C8H13-52", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (121000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.7519, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-CdHH +""", +) + +entry( + index = 2240, + label = "C5H8-6 + C4H7-2 <=> C9H15-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.7478, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-CdCsH +""", +) + +entry( + index = 2241, + label = "C5H8-6 + C5H9 <=> C10H17-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.6893, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-CdCsCs +""", +) + +entry( + index = 2242, + label = "C5H8-6 + C5H7-3 <=> C10H15-63", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (69.7891, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-CdCdH +""", +) + +entry( + index = 2243, + label = "C5H8-6 + C6H9-12 <=> C11H17-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7250, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (68.9942, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-CdCdCs +""", +) + +entry( + index = 2244, + label = "C5H8-6 + C7H7-3 <=> C12H15-67", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (28000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.045, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-CbHH +""", +) + +entry( + index = 2245, + label = "C5H8-6 + C8H9 <=> C13H17-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6890, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.1162, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-CbCsH +""", +) + +entry( + index = 2246, + label = "C5H8-6 + C9H11-15 <=> C14H19-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.8569, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-CbCsCs +""", +) + +entry( + index = 2247, + label = "C3H3 + C5H8-6 <=> C8H11-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (25900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.999, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-CtHH +""", +) + +entry( + index = 2248, + label = "C4H5-12 + C5H8-6 <=> C9H13-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5840, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.0326, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-CtCsH +""", +) + +entry( + index = 2249, + label = "C5H7-5 + C5H8-6 <=> C10H15-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1490, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.1874, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CsJ-CtCsCs +""", +) + +entry( + index = 2250, + label = "C2H3 + C5H8-6 <=> C7H11-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (39200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.40984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CdsJ-H +""", +) + +entry( + index = 2251, + label = "C5H8-6 + C3H5 <=> C8H13-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (20800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CdsJ-Cs +""", +) + +entry( + index = 2252, + label = "C5H8-6 + C6H5 <=> C11H13-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (61900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.54808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;CbJ +""", +) + +entry( + index = 2253, + label = "C2H2 + CH3 <=> C3H5-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (133800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.3257, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-HHH +""", +) + +entry( + index = 2254, + label = "C2H2 + C2H5 <=> C4H7-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (13600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.9408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CsHH +""", +) + +entry( + index = 2255, + label = "C2H2 + C3H7-2 <=> C5H9-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.9618, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CsCsH +""", +) + +entry( + index = 2256, + label = "C2H2 + C4H9 <=> C6H11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8080, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.0206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CsCsCs +""", +) + +entry( + index = 2257, + label = "C2H2 + allyl <=> C5H7", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (282400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.643, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CdHH +""", +) + +entry( + index = 2258, + label = "C2H2 + C4H7-2 <=> C6H9-28", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (24600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.6389, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CdCsH +""", +) + +entry( + index = 2259, + label = "C2H2 + C5H9 <=> C7H11-44", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3180, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.5804, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CdCsCs +""", +) + +entry( + index = 2260, + label = "C2H2 + C5H7-3 <=> C7H9-49", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (49600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (73.6802, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CdCdH +""", +) + +entry( + index = 2261, + label = "C2H2 + C6H9-12 <=> C8H11-44", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (16940, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (72.9271, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CdCdCs +""", +) + +entry( + index = 2262, + label = "C2H2 + C7H7-3 <=> C9H9-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (65600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.9362, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CbHH +""", +) + +entry( + index = 2263, + label = "C2H2 + C8H9 <=> C10H11-50", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (16120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.0074, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CbCsH +""", +) + +entry( + index = 2264, + label = "C2H2 + C9H11-15 <=> C11H13-52", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2580, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CbCsCs +""", +) + +entry( + index = 2265, + label = "C3H3 + C2H2 <=> C5H5-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (60600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.8902, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CtHH +""", +) + +entry( + index = 2266, + label = "C4H5-12 + C2H2 <=> C6H7-13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (13660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.9655, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CtCsH +""", +) + +entry( + index = 2267, + label = "C5H7-5 + C2H2 <=> C7H9-50", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3480, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.0786, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CtCsCs +""", +) + +entry( + index = 2268, + label = "C2H2 + C2H3 <=> C4H5-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (91600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.301, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CdsJ-H +""", +) + +entry( + index = 2269, + label = "C2H2 + C3H5 <=> C5H7-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (48600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.4223, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CdsJ-Cs +""", +) + +entry( + index = 2270, + label = "C2H2 + C6H5 <=> C8H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (144600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (2.34304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CbJ +""", +) + +entry( + index = 2271, + label = "C3H4-2 + CH3 <=> C4H7-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (178000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-HHH +""", +) + +entry( + index = 2272, + label = "C3H4-2 + C2H5 <=> C5H9-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.7399, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-CsHH +""", +) + +entry( + index = 2273, + label = "C3H4-2 + C3H7-2 <=> C6H11-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.761, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-CsCsH +""", +) + +entry( + index = 2274, + label = "C3H4-2 + C4H9 <=> C7H13-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.8197, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-CsCsCs +""", +) + +entry( + index = 2275, + label = "C3H4-2 + allyl <=> C6H9-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (376000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.4422, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-CdHH +""", +) + +entry( + index = 2276, + label = "C3H4-2 + C4H7-2 <=> C7H11-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (32700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.438, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-CdCsH +""", +) + +entry( + index = 2277, + label = "C3H4-2 + C5H9 <=> C8H13-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.3795, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-CdCsCs +""", +) + +entry( + index = 2278, + label = "C3H4-2 + C5H7-3 <=> C8H11-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (65900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (75.4794, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-CdCdH +""", +) + +entry( + index = 2279, + label = "C3H4-2 + C6H9-12 <=> C9H13-63", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (22500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (74.7262, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-CdCdCs +""", +) + +entry( + index = 2280, + label = "C3H4-2 + C7H7-3 <=> C10H11-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (87000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.7353, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-CbHH +""", +) + +entry( + index = 2281, + label = "C3H4-2 + C8H9 <=> C11H13-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.8065, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-CbCsH +""", +) + +entry( + index = 2282, + label = "C3H4-2 + C9H11-15 <=> C12H15-68", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3420, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.5471, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-CbCsCs +""", +) + +entry( + index = 2283, + label = "C3H3 + C3H4-2 <=> C6H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (80400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.6893, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-CtHH +""", +) + +entry( + index = 2284, + label = "C4H5-12 + C3H4-2 <=> C7H9-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.7646, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-CtCsH +""", +) + +entry( + index = 2285, + label = "C5H7-5 + C3H4-2 <=> C8H11-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4620, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.9195, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CsJ-CtCsCs +""", +) + +entry( + index = 2286, + label = "C3H4-2 + C2H3 <=> C5H7-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (122000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.1001, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CdsJ-H +""", +) + +entry( + index = 2287, + label = "C3H4-2 + C3H5 <=> C6H9-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (64500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.2214, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CdsJ-Cs +""", +) + +entry( + index = 2288, + label = "C3H4-2 + C6H5 <=> C9H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (192000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.14216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;CbJ +""", +) + +entry( + index = 2289, + label = "C4H4-3 + CH3 <=> C5H7-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.5686, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-HHH +""", +) + +entry( + index = 2290, + label = "C4H4-3 + C2H5 <=> C6H9-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2210, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.1838, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-CsHH +""", +) + +entry( + index = 2291, + label = "C4H4-3 + C3H7-2 <=> C7H11-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1770, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.16296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-CsCsH +""", +) + +entry( + index = 2292, + label = "C4H4-3 + C4H9 <=> C8H13-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1310, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.26352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-CsCsCs +""", +) + +entry( + index = 2293, + label = "C4H4-3 + allyl <=> C7H9-52", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (45800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (42.8442, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-CdHH +""", +) + +entry( + index = 2294, + label = "C4H4-3 + C4H7-2 <=> C8H11-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.8818, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-CdCsH +""", +) + +entry( + index = 2295, + label = "C4H4-3 + C5H9 <=> C9H13-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (517, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.7815, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-CdCsCs +""", +) + +entry( + index = 2296, + label = "C4H4-3 + C5H7-3 <=> C9H11-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8060, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.8814, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-CdCdH +""", +) + +entry( + index = 2297, + label = "C4H4-3 + C6H9-12 <=> C10H13-65", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2750, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.1282, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-CdCdCs +""", +) + +entry( + index = 2298, + label = "C4H4-3 + C7H7-3 <=> C11H11-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.1373, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-CbHH +""", +) + +entry( + index = 2299, + label = "C4H4-3 + C8H9 <=> C12H13-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2620, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.2085, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-CbCsH +""", +) + +entry( + index = 2300, + label = "C4H4-3 + C9H11-15 <=> C13H15-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (419, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.9491, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-CbCsCs +""", +) + +entry( + index = 2301, + label = "C3H3 + C4H4-3 <=> C7H7-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9830, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.0913, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-CtHH +""", +) + +entry( + index = 2302, + label = "C4H5-12 + C4H4-3 <=> C8H9-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2220, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.1666, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-CtCsH +""", +) + +entry( + index = 2303, + label = "C5H7-5 + C4H4-3 <=> C9H11-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (566, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.3215, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CsJ-CtCsCs +""", +) + +entry( + index = 2304, + label = "C4H4-3 + C2H3 <=> C6H7-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CdsJ-H +""", +) + +entry( + index = 2305, + label = "C4H4-3 + C3H5 <=> C7H9-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7890, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.37656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CdsJ-Cs +""", +) + +entry( + index = 2306, + label = "C4H4-3 + C6H5 <=> C10H9-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (23500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-9.45584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;CbJ +""", +) + +entry( + index = 2307, + label = "C4H2 + CH3 <=> C5H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (578000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.1838, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-HHH +""", +) + +entry( + index = 2308, + label = "C4H2 + C2H5 <=> C6H7-15", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (58600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.7989, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-CsHH +""", +) + +entry( + index = 2309, + label = "C4H2 + C3H7-2 <=> C7H9-54", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (47000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.81992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-CsCsH +""", +) + +entry( + index = 2310, + label = "C4H2 + C4H9 <=> C8H11-48", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (34800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (0.87864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-CsCsCs +""", +) + +entry( + index = 2311, + label = "C4H2 + allyl <=> C7H7-11", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.22e+06, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.5011, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-CdHH +""", +) + +entry( + index = 2312, + label = "C4H2 + C4H7-2 <=> C8H9-19", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (106200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.497, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-CdCsH +""", +) + +entry( + index = 2313, + label = "C4H2 + C5H9 <=> C9H11-53", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (13720, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.4385, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-CdCsCs +""", +) + +entry( + index = 2314, + label = "C4H2 + C5H7-3 <=> C9H9-29", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (214000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.4965, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-CdCdH +""", +) + +entry( + index = 2315, + label = "C4H2 + C6H9-12 <=> C10H11-52", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (73000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.7434, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-CdCdCs +""", +) + +entry( + index = 2316, + label = "C4H2 + C7H7-3 <=> C11H9-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (282000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.7524, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-CbHH +""", +) + +entry( + index = 2317, + label = "C4H2 + C8H9 <=> C12H11-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (69400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.8654, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-CbCsH +""", +) + +entry( + index = 2318, + label = "C4H2 + C9H11-15 <=> C13H13-22", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (11120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.6061, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-CbCsCs +""", +) + +entry( + index = 2319, + label = "C4H2 + C3H3 <=> C7H5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (262000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.7482, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-CtHH +""", +) + +entry( + index = 2320, + label = "C4H2 + C4H5-12 <=> C8H7-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (58800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.7818, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-CtCsH +""", +) + +entry( + index = 2321, + label = "C4H2 + C5H7-5 <=> C9H9-30", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (15020, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.9366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CsJ-CtCsCs +""", +) + +entry( + index = 2322, + label = "C4H2 + C2H3 <=> C6H5-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (394000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.84096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CdsJ-H +""", +) + +entry( + index = 2323, + label = "C4H2 + C3H5 <=> C7H7-12", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (210000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.7196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CdsJ-Cs +""", +) + +entry( + index = 2324, + label = "C4H2 + C6H5 <=> C10H7-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (624000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-11.7989, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;CbJ +""", +) + +entry( + index = 2325, + label = "C3H4-4 + CH3 <=> C4H7-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (138000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.8192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-HHH +""", +) + +entry( + index = 2326, + label = "C3H4-4 + C2H5 <=> C5H9-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.4343, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-CsHH +""", +) + +entry( + index = 2327, + label = "C3H4-4 + C3H7-2 <=> C6H11-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.4554, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-CsCsH +""", +) + +entry( + index = 2328, + label = "C3H4-4 + C4H9 <=> C7H13-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8350, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.5141, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-CsCsCs +""", +) + +entry( + index = 2329, + label = "C3H4-4 + allyl <=> C6H9-31", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (292000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (63.1366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-CdHH +""", +) + +entry( + index = 2330, + label = "C3H4-4 + C4H7-2 <=> C7H11-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (25400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (62.1324, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-CdCsH +""", +) + +entry( + index = 2331, + label = "C3H4-4 + C5H9 <=> C8H13-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3290, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (58.0739, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-CdCsCs +""", +) + +entry( + index = 2332, + label = "C3H4-4 + C5H7-3 <=> C8H11-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (51300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (82.1319, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-CdCdH +""", +) + +entry( + index = 2333, + label = "C3H4-4 + C6H9-12 <=> C9H13-65", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (81.3788, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-CdCdCs +""", +) + +entry( + index = 2334, + label = "C3H4-4 + C7H7-3 <=> C10H11-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (67700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.3878, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-CbHH +""", +) + +entry( + index = 2335, + label = "C3H4-4 + C8H9 <=> C11H13-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.5009, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-CbCsH +""", +) + +entry( + index = 2336, + label = "C3H4-4 + C9H11-15 <=> C12H15-69", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.2415, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-CbCsCs +""", +) + +entry( + index = 2337, + label = "C3H3 + C3H4-4 <=> C6H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (62600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.3837, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-CtHH +""", +) + +entry( + index = 2338, + label = "C4H5-12 + C3H4-4 <=> C7H9-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.4172, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-CtCsH +""", +) + +entry( + index = 2339, + label = "C5H7-5 + C3H4-4 <=> C8H11-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.5721, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CsJ-CtCsCs +""", +) + +entry( + index = 2340, + label = "C3H4-4 + C2H3 <=> C5H7-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (94600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.7945, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CdsJ-H +""", +) + +entry( + index = 2341, + label = "C3H4-4 + C3H5 <=> C6H9-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (50200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.9158, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CdsJ-Cs +""", +) + +entry( + index = 2342, + label = "C3H4-4 + C6H5 <=> C9H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (150000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.7947, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;CbJ +""", +) + +entry( + index = 2343, + label = "CH3 + C4H6-5 <=> C5H9-14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (734000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.6183, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-HHH +""", +) + +entry( + index = 2344, + label = "C2H5 + C4H6-5 <=> C6H11-22", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (74600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.2334, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-CsHH +""", +) + +entry( + index = 2345, + label = "C3H7-2 + C4H6-5 <=> C7H13-30", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (59800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.2545, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-CsCsH +""", +) + +entry( + index = 2346, + label = "C4H6-5 + C4H9 <=> C8H15-27", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (44400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.3132, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-CsCsCs +""", +) + +entry( + index = 2347, + label = "allyl + C4H6-5 <=> C7H11-48", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.552e+06, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.9357, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-CdHH +""", +) + +entry( + index = 2348, + label = "C4H7-2 + C4H6-5 <=> C8H13-57", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (135000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (63.9315, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-CdCsH +""", +) + +entry( + index = 2349, + label = "C5H9 + C4H6-5 <=> C9H15-54", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (17460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.873, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-CdCsCs +""", +) + +entry( + index = 2350, + label = "C5H7-3 + C4H6-5 <=> C9H13-66", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (272000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (83.931, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-CdCdH +""", +) + +entry( + index = 2351, + label = "C6H9-12 + C4H6-5 <=> C10H15-65", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (93000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (83.1779, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-CdCdCs +""", +) + +entry( + index = 2352, + label = "C7H7-3 + C4H6-5 <=> C11H13-55", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (360000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (55.187, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-CbHH +""", +) + +entry( + index = 2353, + label = "C8H9 + C4H6-5 <=> C12H15-70", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (88400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.3, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-CbCsH +""", +) + +entry( + index = 2354, + label = "C9H11-15 + C4H6-5 <=> C13H17-65", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (14140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.0406, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-CbCsCs +""", +) + +entry( + index = 2355, + label = "C3H3 + C4H6-5 <=> C7H9-56", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (332000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.1828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-CtHH +""", +) + +entry( + index = 2356, + label = "C4H5-12 + C4H6-5 <=> C8H11-51", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (75000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.2163, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-CtCsH +""", +) + +entry( + index = 2357, + label = "C5H7-5 + C4H6-5 <=> C9H13-67", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (19120, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.3712, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CsJ-CtCsCs +""", +) + +entry( + index = 2358, + label = "C2H3 + C4H6-5 <=> C6H9-33", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (502000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.5936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CdsJ-H +""", +) + +entry( + index = 2359, + label = "C3H5 + C4H6-5 <=> C7H11-49", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (266000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.715, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CdsJ-Cs +""", +) + +entry( + index = 2360, + label = "C6H5 + C4H6-5 <=> C10H11-54", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (794000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (12.6357, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;CbJ +""", +) + +entry( + index = 2361, + label = "CH3 + C5H6-8 <=> C6H9-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (44900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (25.0203, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-HHH +""", +) + +entry( + index = 2362, + label = "C5H6-8 + C2H5 <=> C7H11-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4560, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.6354, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-CsHH +""", +) + +entry( + index = 2363, + label = "C5H6-8 + C3H7-2 <=> C8H13-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3660, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.6565, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-CsCsH +""", +) + +entry( + index = 2364, + label = "C5H6-8 + C4H9 <=> C9H15-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2710, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-CsCsCs +""", +) + +entry( + index = 2365, + label = "allyl + C5H6-8 <=> C8H11-52", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (94800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.3377, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-CdHH +""", +) + +entry( + index = 2366, + label = "C4H7-2 + C5H6-8 <=> C9H13-68", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8260, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.3335, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-CdCsH +""", +) + +entry( + index = 2367, + label = "C5H6-8 + C5H9 <=> C10H15-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1070, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.275, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-CdCsCs +""", +) + +entry( + index = 2368, + label = "C5H7-3 + C5H6-8 <=> C10H13-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (70.3749, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-CdCdH +""", +) + +entry( + index = 2369, + label = "C6H9-12 + C5H6-8 <=> C11H15-75", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (69.6218, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-CdCdCs +""", +) + +entry( + index = 2370, + label = "C5H6-8 + C7H7-3 <=> C12H13-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (22000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.6308, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-CbHH +""", +) + +entry( + index = 2371, + label = "C5H6-8 + C8H9 <=> C13H15-67", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5410, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.702, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-CbCsH +""", +) + +entry( + index = 2372, + label = "C5H6-8 + C9H11-15 <=> C14H17-73", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (865, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.4426, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-CbCsCs +""", +) + +entry( + index = 2373, + label = "C3H3 + C5H6-8 <=> C8H9-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (20300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-CtHH +""", +) + +entry( + index = 2374, + label = "C4H5-12 + C5H6-8 <=> C9H11-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4580, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.6602, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-CtCsH +""", +) + +entry( + index = 2375, + label = "C5H7-5 + C5H6-8 <=> C10H13-67", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1170, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.7732, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CsJ-CtCsCs +""", +) + +entry( + index = 2376, + label = "C2H3 + C5H6-8 <=> C7H9-57", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (30700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.9956, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CdsJ-H +""", +) + +entry( + index = 2377, + label = "C3H5 + C5H6-8 <=> C8H11-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.11696, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CdsJ-Cs +""", +) + +entry( + index = 2378, + label = "C5H6-8 + C6H5 <=> C11H11-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (48600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-0.96232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;CbJ +""", +) + +entry( + index = 2379, + label = "C5H4-2 + CH3 <=> C6H7-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (597000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.6773, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-HHH +""", +) + +entry( + index = 2380, + label = "C5H4-2 + C2H5 <=> C7H9-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (60600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.2924, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-CsHH +""", +) + +entry( + index = 2381, + label = "C5H4-2 + C3H7-2 <=> C8H11-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (48600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.2716, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-CsCsH +""", +) + +entry( + index = 2382, + label = "C5H4-2 + C4H9 <=> C9H13-69", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (36000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.37216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-CsCsCs +""", +) + +entry( + index = 2383, + label = "C5H4-2 + allyl <=> C8H9-21", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.26e+06, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.9946, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-CdHH +""", +) + +entry( + index = 2384, + label = "C5H4-2 + C4H7-2 <=> C9H11-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (110000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.9905, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-CdCsH +""", +) + +entry( + index = 2385, + label = "C5H4-2 + C5H9 <=> C10H13-68", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.8902, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-CdCsCs +""", +) + +entry( + index = 2386, + label = "C5H4-2 + C5H7-3 <=> C10H11-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (221000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (67.99, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-CdCdH +""", +) + +entry( + index = 2387, + label = "C5H4-2 + C6H9-12 <=> C11H13-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (75500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (67.2369, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-CdCdCs +""", +) + +entry( + index = 2388, + label = "C5H4-2 + C7H7-3 <=> C12H11-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (292000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.2459, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-CbHH +""", +) + +entry( + index = 2389, + label = "C5H4-2 + C8H9 <=> C13H13-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (71800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.359, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-CbCsH +""", +) + +entry( + index = 2390, + label = "C5H4-2 + C9H11-15 <=> C14H15-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.0996, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-CbCsCs +""", +) + +entry( + index = 2391, + label = "C5H4-2 + C3H3 <=> C8H7-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (270000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.2418, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-CtHH +""", +) + +entry( + index = 2392, + label = "C5H4-2 + C4H5-12 <=> C9H9-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (60800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.2753, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-CtCsH +""", +) + +entry( + index = 2393, + label = "C5H7-5 + C5H4-2 <=> C10H11-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15500, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.4302, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CsJ-CtCsCs +""", +) + +entry( + index = 2394, + label = "C5H4-2 + C2H3 <=> C7H7-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (408000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.65256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CdsJ-H +""", +) + +entry( + index = 2395, + label = "C5H4-2 + C3H5 <=> C8H9-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (216000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.77392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CdsJ-Cs +""", +) + +entry( + index = 2396, + label = "C5H4-2 + C6H5 <=> C11H9-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (645000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;CbJ +""", +) + +entry( + index = 2397, + label = "C4H4-2 + CH3 <=> C5H7-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (36900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.1079, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-HHH +""", +) + +entry( + index = 2398, + label = "C4H4-2 + C2H5 <=> C6H9-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3750, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.723, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-CsHH +""", +) + +entry( + index = 2399, + label = "C4H4-2 + C3H7-2 <=> C7H11-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (28.7441, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-CsCsH +""", +) + +entry( + index = 2400, + label = "C4H4-2 + C4H9 <=> C8H13-59", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2230, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (22.8446, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-CsCsCs +""", +) + +entry( + index = 2401, + label = "C4H4-2 + allyl <=> C7H9-59", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (78000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (62.4253, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-CdHH +""", +) + +entry( + index = 2402, + label = "C4H4-2 + C4H7-2 <=> C8H11-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.4211, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-CdCsH +""", +) + +entry( + index = 2403, + label = "C4H4-2 + C5H9 <=> C9H13-70", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (878, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.3626, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-CdCsCs +""", +) + +entry( + index = 2404, + label = "C4H4-2 + C5H7-3 <=> C9H11-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (81.4625, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-CdCdH +""", +) + +entry( + index = 2405, + label = "C4H4-2 + C6H9-12 <=> C10H13-69", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4670, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (80.7094, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-CdCdCs +""", +) + +entry( + index = 2406, + label = "C4H4-2 + C7H7-3 <=> C11H11-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.7184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-CbHH +""", +) + +entry( + index = 2407, + label = "C4H4-2 + C8H9 <=> C12H13-45", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-CbCsH +""", +) + +entry( + index = 2408, + label = "C4H4-2 + C9H11-15 <=> C13H15-68", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (711, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.5302, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-CbCsCs +""", +) + +entry( + index = 2409, + label = "C3H3 + C4H4-2 <=> C7H7-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.6724, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-CtHH +""", +) + +entry( + index = 2410, + label = "C4H5-12 + C4H4-2 <=> C8H9-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3770, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.7478, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-CtCsH +""", +) + +entry( + index = 2411, + label = "C5H7-5 + C4H4-2 <=> C9H11-57", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (961, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.9026, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CsJ-CtCsCs +""", +) + +entry( + index = 2412, + label = "C4H4-2 + C2H3 <=> C6H7-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (25300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.125, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CdsJ-H +""", +) + +entry( + index = 2413, + label = "C4H4-2 + C3H5 <=> C7H9-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.2046, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CdsJ-Cs +""", +) + +entry( + index = 2414, + label = "C4H4-2 + C6H5 <=> C10H9-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (39900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.1253, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;CbJ +""", +) + +entry( + index = 2415, + label = "CH3 + C5H6-9 <=> C6H9-36", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (98100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.907, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-HHH +""", +) + +entry( + index = 2416, + label = "C5H6-9 + C2H5 <=> C7H11-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9960, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-CsHH +""", +) + +entry( + index = 2417, + label = "C5H6-9 + C3H7-2 <=> C8H13-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7990, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (30.5432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-CsCsH +""", +) + +entry( + index = 2418, + label = "C5H6-9 + C4H9 <=> C9H15-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5920, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.6438, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-CsCsCs +""", +) + +entry( + index = 2419, + label = "allyl + C5H6-9 <=> C8H11-56", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (206000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (64.2244, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-CdHH +""", +) + +entry( + index = 2420, + label = "C4H7-2 + C5H6-9 <=> C9H13-71", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (18000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (63.2202, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-CdCsH +""", +) + +entry( + index = 2421, + label = "C5H9 + C5H6-9 <=> C10H15-67", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2330, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (59.1618, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-CdCsCs +""", +) + +entry( + index = 2422, + label = "C5H6-9 + C5H7-3 <=> C10H13-70", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (36300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (83.2616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-CdCdH +""", +) + +entry( + index = 2423, + label = "C5H6-9 + C6H9-12 <=> C11H15-76", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (82.5085, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-CdCdCs +""", +) + +entry( + index = 2424, + label = "C5H6-9 + C7H7-3 <=> C12H13-46", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (48000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (54.5175, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-CbHH +""", +) + +entry( + index = 2425, + label = "C5H6-9 + C8H9 <=> C13H15-69", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.5887, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-CbCsH +""", +) + +entry( + index = 2426, + label = "C5H6-9 + C9H11-15 <=> C14H17-74", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1890, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.3294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-CbCsCs +""", +) + +entry( + index = 2427, + label = "C3H3 + C5H6-9 <=> C8H9-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (44400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.4715, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-CtHH +""", +) + +entry( + index = 2428, + label = "C4H5-12 + C5H6-9 <=> C9H11-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.5469, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-CtCsH +""", +) + +entry( + index = 2429, + label = "C5H7-5 + C5H6-9 <=> C10H13-71", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2550, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.7018, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CsJ-CtCsCs +""", +) + +entry( + index = 2430, + label = "C2H3 + C5H6-9 <=> C7H9-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (67100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.9242, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CdsJ-H +""", +) + +entry( + index = 2431, + label = "C3H5 + C5H6-9 <=> C8H11-57", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (35600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.0037, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CdsJ-Cs +""", +) + +entry( + index = 2432, + label = "C5H6-9 + C6H5 <=> C11H11-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (106000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.9244, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;CbJ +""", +) + +entry( + index = 2433, + label = "CH3 + C6H6-9 <=> C7H9-62", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (24000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (24.3509, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-HHH +""", +) + +entry( + index = 2434, + label = "C6H6-9 + C2H5 <=> C8H11-58", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.966, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-CsHH +""", +) + +entry( + index = 2435, + label = "C6H6-9 + C3H7-2 <=> C9H13-72", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1954, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (16.9452, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-CsCsH +""", +) + +entry( + index = 2436, + label = "C6H6-9 + C4H9 <=> C10H15-68", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1448, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (11.0458, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-CsCsCs +""", +) + +entry( + index = 2437, + label = "allyl + C6H6-9 <=> C9H11-59", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (50800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.6682, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-CdHH +""", +) + +entry( + index = 2438, + label = "C6H6-9 + C4H7-2 <=> C10H13-72", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.6641, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-CdCsH +""", +) + +entry( + index = 2439, + label = "C6H6-9 + C5H9 <=> C11H15-77", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (570, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.5638, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-CdCsCs +""", +) + +entry( + index = 2440, + label = "C6H6-9 + C5H7-3 <=> C11H13-57", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (69.6636, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-CdCdH +""", +) + +entry( + index = 2441, + label = "C6H6-9 + C6H9-12 <=> C12H15-71", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3040, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (68.9105, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-CdCdCs +""", +) + +entry( + index = 2442, + label = "C6H6-9 + C7H7-3 <=> C13H13-24", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (11740, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (40.9195, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-CbHH +""", +) + +entry( + index = 2443, + label = "C6H6-9 + C8H9 <=> C14H15-38", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2880, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.0326, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-CbCsH +""", +) + +entry( + index = 2444, + label = "C6H6-9 + C9H11-15 <=> C15H17-44", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (462, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.7732, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-CbCsCs +""", +) + +entry( + index = 2445, + label = "C3H3 + C6H6-9 <=> C9H9-32", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.9154, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-CtHH +""", +) + +entry( + index = 2446, + label = "C4H5-12 + C6H6-9 <=> C10H11-57", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2440, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.9489, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-CtCsH +""", +) + +entry( + index = 2447, + label = "C5H7-5 + C6H6-9 <=> C11H13-58", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (624, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.1038, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CsJ-CtCsCs +""", +) + +entry( + index = 2448, + label = "C2H3 + C6H6-9 <=> C8H9-25", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (16420, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.32616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CdsJ-H +""", +) + +entry( + index = 2449, + label = "C3H5 + C6H6-9 <=> C9H11-60", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.44752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CdsJ-Cs +""", +) + +entry( + index = 2450, + label = "C6H6-9 + C6H5 <=> C12H11-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (26000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;CbJ +""", +) + +entry( + index = 2451, + label = "C6H4-2 + CH3 <=> C7H7-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (159000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.966, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-HHH +""", +) + +entry( + index = 2452, + label = "C6H4-2 + C2H5 <=> C8H9-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.5811, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-CsHH +""", +) + +entry( + index = 2453, + label = "C6H4-2 + C3H7-2 <=> C9H11-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (14.6022, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-CsCsH +""", +) + +entry( + index = 2454, + label = "C6H4-2 + C4H9 <=> C10H13-73", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9610, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.66088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-CsCsCs +""", +) + +entry( + index = 2455, + label = "C6H4-2 + allyl <=> C9H9-33", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (336000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.2834, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-CdHH +""", +) + +entry( + index = 2456, + label = "C6H4-2 + C4H7-2 <=> C10H11-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (29300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.2792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-CdCsH +""", +) + +entry( + index = 2457, + label = "C6H4-2 + C5H9 <=> C11H13-59", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (43.2207, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-CdCsCs +""", +) + +entry( + index = 2458, + label = "C6H4-2 + C5H7-3 <=> C11H11-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (59000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (67.3206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-CdCdH +""", +) + +entry( + index = 2459, + label = "C6H4-2 + C6H9-12 <=> C12H13-47", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (20200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (66.5674, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-CdCdCs +""", +) + +entry( + index = 2460, + label = "C6H4-2 + C7H7-3 <=> C13H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (77900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.5765, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-CbHH +""", +) + +entry( + index = 2461, + label = "C6H4-2 + C8H9 <=> C14H13-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (19200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.6477, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-CbCsH +""", +) + +entry( + index = 2462, + label = "C6H4-2 + C9H11-15 <=> C15H15-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3070, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.3883, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-CbCsCs +""", +) + +entry( + index = 2463, + label = "C6H4-2 + C3H3 <=> C9H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (72000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.5305, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-CtHH +""", +) + +entry( + index = 2464, + label = "C6H4-2 + C4H5-12 <=> C10H9-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (35.6058, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-CtCsH +""", +) + +entry( + index = 2465, + label = "C6H4-2 + C5H7-5 <=> C11H11-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4140, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.7189, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CsJ-CtCsCs +""", +) + +entry( + index = 2466, + label = "C6H4-2 + C2H3 <=> C8H7-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (109000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.94128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CdsJ-H +""", +) + +entry( + index = 2467, + label = "C6H4-2 + C3H5 <=> C9H9-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (57800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (5.06264, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CdsJ-Cs +""", +) + +entry( + index = 2468, + label = "C6H4-2 + C6H5 <=> C12H9-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (172000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-4.01664, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;CbJ +""", +) + +entry( + index = 2469, + label = "C4H2-2 + CH3 <=> C5H5-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (204000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.8527, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-HHH +""", +) + +entry( + index = 2470, + label = "C4H2-2 + C2H5 <=> C6H7-18", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (20800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.4678, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-CsHH +""", +) + +entry( + index = 2471, + label = "C4H2-2 + C3H7-2 <=> C7H9-63", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (16680, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (27.4889, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-CsCsH +""", +) + +entry( + index = 2472, + label = "C4H2-2 + C4H9 <=> C8H11-59", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (12360, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (21.5476, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-CsCsCs +""", +) + +entry( + index = 2473, + label = "C4H2-2 + allyl <=> C7H7-16", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (432000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.1701, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-CdHH +""", +) + +entry( + index = 2474, + label = "C4H2-2 + C4H7-2 <=> C8H9-27", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (37600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (60.1659, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-CdCsH +""", +) + +entry( + index = 2475, + label = "C4H2-2 + C5H9 <=> C9H11-62", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4860, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (56.1074, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-CdCsCs +""", +) + +entry( + index = 2476, + label = "C4H2-2 + C5H7-3 <=> C9H9-35", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (75800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (80.1654, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-CdCdH +""", +) + +entry( + index = 2477, + label = "C4H2-2 + C6H9-12 <=> C10H11-59", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (26000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (79.4123, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-CdCdCs +""", +) + +entry( + index = 2478, + label = "C4H2-2 + C7H7-3 <=> C11H9-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (100200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (51.4214, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-CbHH +""", +) + +entry( + index = 2479, + label = "C4H2-2 + C8H9 <=> C12H11-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (24600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.5344, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-CbCsH +""", +) + +entry( + index = 2480, + label = "C4H2-2 + C9H11-15 <=> C13H13-25", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3940, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.275, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-CbCsCs +""", +) + +entry( + index = 2481, + label = "C3H3 + C4H2-2 <=> C7H5-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (92600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.4172, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-CtHH +""", +) + +entry( + index = 2482, + label = "C4H5-12 + C4H2-2 <=> C8H7-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (20800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.4507, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-CtCsH +""", +) + +entry( + index = 2483, + label = "C5H7-5 + C4H2-2 <=> C9H9-36", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5320, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (45.6056, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CsJ-CtCsCs +""", +) + +entry( + index = 2484, + label = "C4H2-2 + C2H3 <=> C6H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (140000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CdsJ-H +""", +) + +entry( + index = 2485, + label = "C4H2-2 + C3H5 <=> C7H7-17", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (74200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (17.9494, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CdsJ-Cs +""", +) + +entry( + index = 2486, + label = "C4H2-2 + C6H5 <=> C10H7-9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (222000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (8.87008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;CbJ +""", +) + +entry( + index = 2487, + label = "C5H4-3 + CH3 <=> C6H7-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (272000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.6518, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-HHH +""", +) + +entry( + index = 2488, + label = "C5H4-3 + C2H5 <=> C7H9-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (27600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.267, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CsHH +""", +) + +entry( + index = 2489, + label = "C5H4-3 + C3H7-2 <=> C8H11-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (22100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (29.288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CsCsH +""", +) + +entry( + index = 2490, + label = "C5H4-3 + C4H9 <=> C9H13-73", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.3467, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CsCsCs +""", +) + +entry( + index = 2491, + label = "C5H4-3 + allyl <=> C8H9-28", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (574000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (62.9692, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CdHH +""", +) + +entry( + index = 2492, + label = "C5H4-3 + C4H7-2 <=> C9H11-63", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (50000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (61.965, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CdCsH +""", +) + +entry( + index = 2493, + label = "C5H4-3 + C5H9 <=> C10H13-74", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6460, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (57.9066, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CdCsCs +""", +) + +entry( + index = 2494, + label = "C5H4-3 + C5H7-3 <=> C10H11-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (101000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (81.9646, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CdCdH +""", +) + +entry( + index = 2495, + label = "C5H4-3 + C6H9-12 <=> C11H13-60", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (34400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (81.2114, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CdCdCs +""", +) + +entry( + index = 2496, + label = "C5H4-3 + C7H7-3 <=> C12H11-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (133000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (53.2205, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CbHH +""", +) + +entry( + index = 2497, + label = "C5H4-3 + C8H9 <=> C13H13-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (32700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.3335, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CbCsH +""", +) + +entry( + index = 2498, + label = "C5H4-3 + C9H11-15 <=> C14H15-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5230, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.0742, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CbCsCs +""", +) + +entry( + index = 2499, + label = "C3H3 + C5H4-3 <=> C8H7-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (123000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (52.2163, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CtHH +""", +) + +entry( + index = 2500, + label = "C4H5-12 + C5H4-3 <=> C9H9-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (27700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (50.2498, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CtCsH +""", +) + +entry( + index = 2501, + label = "C5H7-5 + C5H4-3 <=> C10H11-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7070, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.4047, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CtCsCs +""", +) + +entry( + index = 2502, + label = "C5H4-3 + C2H3 <=> C7H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (186000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.6271, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CdsJ-H +""", +) + +entry( + index = 2503, + label = "C5H4-3 + C3H5 <=> C8H9-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (98600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (19.7485, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CdsJ-Cs +""", +) + +entry( + index = 2504, + label = "C5H4-3 + C6H5 <=> C11H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (294000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (10.6692, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CbJ +""", +) + +entry( + index = 2505, + label = "C6H4-3 + CH3 <=> C7H7-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (33300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (23.0538, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-HHH +""", +) + +entry( + index = 2506, + label = "C6H4-3 + C2H5 <=> C8H9-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3380, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.669, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-CsHH +""", +) + +entry( + index = 2507, + label = "C6H4-3 + C3H7-2 <=> C9H11-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2710, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (15.69, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-CsCsH +""", +) + +entry( + index = 2508, + label = "C6H4-3 + C4H9 <=> C10H13-75", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2010, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (9.74872, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-CsCsCs +""", +) + +entry( + index = 2509, + label = "C6H4-3 + allyl <=> C9H9-38", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (70200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (49.3712, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-CdHH +""", +) + +entry( + index = 2510, + label = "C6H4-3 + C4H7-2 <=> C10H11-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6110, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (48.367, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-CdCsH +""", +) + +entry( + index = 2511, + label = "C6H4-3 + C5H9 <=> C11H13-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (790, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (44.3086, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-CdCsCs +""", +) + +entry( + index = 2512, + label = "C6H4-3 + C5H7-3 <=> C11H11-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (68.4084, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-CdCdH +""", +) + +entry( + index = 2513, + label = "C6H4-3 + C6H9-12 <=> C12H13-48", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4210, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (67.6553, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-CdCdCs +""", +) + +entry( + index = 2514, + label = "C6H4-3 + C7H7-3 <=> C13H11-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16300, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (39.6643, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-CbHH +""", +) + +entry( + index = 2515, + label = "C6H4-3 + C8H9 <=> C14H13-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.7355, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-CbCsH +""", +) + +entry( + index = 2516, + label = "C6H4-3 + C9H11-15 <=> C15H15-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (640, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.4762, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-CbCsCs +""", +) + +entry( + index = 2517, + label = "C6H4-3 + C3H3 <=> C9H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (15000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (38.6183, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-CtHH +""", +) + +entry( + index = 2518, + label = "C6H4-3 + C4H5-12 <=> C10H9-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3390, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.6937, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-CtCsH +""", +) + +entry( + index = 2519, + label = "C5H7-5 + C6H4-3 <=> C11H11-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (865, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (33.8486, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CsJ-CtCsCs +""", +) + +entry( + index = 2520, + label = "C6H4-3 + C2H3 <=> C8H7-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (22700, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.02912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CdsJ-H +""", +) + +entry( + index = 2521, + label = "C6H4-3 + C3H5 <=> C9H9-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12100, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (6.15048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CdsJ-Cs +""", +) + +entry( + index = 2522, + label = "C6H4-3 + C6H5 <=> C12H9-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (35900, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-2.9288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;CbJ +""", +) + +entry( + index = 2523, + label = "C6H2 + CH3 <=> C7H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (882000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (20.7108, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-HHH +""", +) + +entry( + index = 2524, + label = "C6H2 + C2H5 <=> C8H7-13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (89600, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (18.3259, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-CsHH +""", +) + +entry( + index = 2525, + label = "C6H2 + C3H7-2 <=> C9H9-40", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (72000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (13.3051, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-CsCsH +""", +) + +entry( + index = 2526, + label = "C6H2 + C4H9 <=> C10H11-63", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (53200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (7.40568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-CsCsCs +""", +) + +entry( + index = 2527, + label = "C6H2 + allyl <=> C9H7-4", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.864e+06, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (47.0282, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-CdHH +""", +) + +entry( + index = 2528, + label = "C6H2 + C4H7-2 <=> C10H9-39", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (162400, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (46.024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-CdCsH +""", +) + +entry( + index = 2529, + label = "C6H2 + C5H9 <=> C11H11-28", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (21000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (41.9237, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-CdCsCs +""", +) + +entry( + index = 2530, + label = "C6H2 + C5H7-3 <=> C11H9-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (328000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (66.0235, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-CdCdH +""", +) + +entry( + index = 2531, + label = "C6H2 + C6H9-12 <=> C12H11-13", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (111800, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (65.2704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-CdCdCs +""", +) + +entry( + index = 2532, + label = "C6H2 + C7H7-3 <=> C13H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (432000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (37.2794, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-CbHH +""", +) + +entry( + index = 2533, + label = "C6H2 + C8H9 <=> C14H11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (106200, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.3925, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-CbCsH +""", +) + +entry( + index = 2534, + label = "C6H2 + C9H11-15 <=> C15H13-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (17000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (32.1331, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-CbCsCs +""", +) + +entry( + index = 2535, + label = "C6H2 + C3H3 <=> C9H5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (400000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (36.2753, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-CtHH +""", +) + +entry( + index = 2536, + label = "C4H5-12 + C6H2 <=> C10H7-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (90000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-CtCsH +""", +) + +entry( + index = 2537, + label = "C6H2 + C5H7-5 <=> C11H9-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (23000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (31.4637, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CsJ-CtCsCs +""", +) + +entry( + index = 2538, + label = "C6H2 + C2H3 <=> C8H5-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (604000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (4.68608, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CdsJ-H +""", +) + +entry( + index = 2539, + label = "C6H2 + C3H5 <=> C9H7-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (320000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (3.80744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CdsJ-Cs +""", +) + +entry( + index = 2540, + label = "C6H2 + C6H5 <=> C12H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (954000, 'cm^3/(mol*s)'), + n = 2.41, + Ea = (-5.31368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;CbJ +""", +) + +entry( + index = 2541, + label = "H + C2H4 <=> C2H5-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.62e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (4.22584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;HJ +""", +) + +entry( + index = 2542, + label = "H + propene_1 <=> C3H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.48e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (2.13384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;HJ +""", +) + +entry( + index = 2543, + label = "H + C4H8 <=> C4H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.88e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (-0.04184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;HJ +""", +) + +entry( + index = 2544, + label = "H + C4H6 <=> C4H7-9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.62e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (-1.96648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;HJ +""", +) + +entry( + index = 2545, + label = "H + C5H8 <=> C5H9-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.58e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (-3.01248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCs;HJ +""", +) + +entry( + index = 2546, + label = "H + C6H8-7 <=> C6H9-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.48e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (-5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;HJ +""", +) + +entry( + index = 2547, + label = "H + C4H4 <=> C4H5-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.23e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (-0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtH;HJ +""", +) + +entry( + index = 2548, + label = "H + C5H6-3 <=> C5H7-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.56e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (-1.92464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCs;HJ +""", +) + +entry( + index = 2549, + label = "H + C6H6-10 <=> C6H7-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.57e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (-5.39736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdCt;HJ +""", +) + +entry( + index = 2550, + label = "H + C6H4-4 <=> C6H5-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.25e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (-2.80328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CtCt;HJ +""", +) + +entry( + index = 2551, + label = "H + C8H8 <=> C8H9-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (6.4852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbH;HJ +""", +) + +entry( + index = 2552, + label = "H + C9H10-10 <=> C9H11-65", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.77e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (4.3932, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CbCs;HJ +""", +) + +entry( + index = 2553, + label = "H + C3H4-3 <=> C3H5-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.18e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (4.89528, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;HJ +""", +) + +entry( + index = 2554, + label = "H + propene_2 <=> C3H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.36e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (7.78224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;HJ +""", +) + +entry( + index = 2555, + label = "H + butene2 <=> C4H9-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.92e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (5.73208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;HJ +""", +) + +entry( + index = 2556, + label = "H + C5H10 <=> C5H11-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.69e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (3.5564, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;HJ +""", +) + +entry( + index = 2557, + label = "H + C5H8-2 <=> C5H9-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.35e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (1.58992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdH;HJ +""", +) + +entry( + index = 2558, + label = "H + C6H10 <=> C6H11-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.52e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (0.58576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCs;HJ +""", +) + +entry( + index = 2559, + label = "H + C7H10-3 <=> C7H11-53", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.46e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (-2.25936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCd;HJ +""", +) + +entry( + index = 2560, + label = "H + C5H6-4 <=> C5H7-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.31e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (2.76144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CtH;HJ +""", +) + +entry( + index = 2561, + label = "H + C6H8-8 <=> C6H9-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.5e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCs;HJ +""", +) + +entry( + index = 2562, + label = "H + C7H8-21 <=> C7H9-65", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.44e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (-1.79912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CdCt;HJ +""", +) + +entry( + index = 2563, + label = "H + C7H6-6 <=> C7H7-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.32e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (0.79496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CtCt;HJ +""", +) + +entry( + index = 2564, + label = "H + C9H10-7 <=> C9H11-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.52e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (10.0834, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CbH;HJ +""", +) + +entry( + index = 2565, + label = "H + C10H12 <=> C10H13-76", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.04e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (7.99144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CbCs;HJ +""", +) + +entry( + index = 2566, + label = "H + C4H6-3 <=> C4H7-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.23e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (8.49352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Ca;HJ +""", +) + +entry( + index = 2567, + label = "H + C4H8-2 <=> C4H9-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.2e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.1294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;HJ +""", +) + +entry( + index = 2568, + label = "H + C5H10-2 <=> C5H11-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.72e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (9.07928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;HJ +""", +) + +entry( + index = 2569, + label = "H + C6H12 <=> C6H13-9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.792e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (6.9036, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;HJ +""", +) + +entry( + index = 2570, + label = "H + C6H10-2 <=> C6H11-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.17e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (4.93712, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdH;HJ +""", +) + +entry( + index = 2571, + label = "H + C7H12 <=> C7H13-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.03e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (3.93296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCs;HJ +""", +) + +entry( + index = 2572, + label = "H + C8H12 <=> C8H13-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.71e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (1.046, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCd;HJ +""", +) + +entry( + index = 2573, + label = "H + C6H8-9 <=> C6H9-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.92e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (6.10864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtH;HJ +""", +) + +entry( + index = 2574, + label = "H + C7H10-4 <=> C7H11-54", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.96e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCs;HJ +""", +) + +entry( + index = 2575, + label = "H + C8H10-5 <=> C8H11-61", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.35e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (1.54808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CdCt;HJ +""", +) + +entry( + index = 2576, + label = "H + C8H8-7 <=> C8H9-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.98e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (4.14216, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CtCt;HJ +""", +) + +entry( + index = 2577, + label = "H + C10H12-2 <=> C10H13-77", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.87e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbH;HJ +""", +) + +entry( + index = 2578, + label = "H + C11H14 <=> C11H15-78", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.5e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CbCs;HJ +""", +) + +entry( + index = 2579, + label = "H + C5H8-3 <=> C5H9-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.51e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.8407, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;HJ +""", +) + +entry( + index = 2580, + label = "H + C4H6-2 <=> C4H7-11", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.24e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-HH;HJ +""", +) + +entry( + index = 2581, + label = "H + C5H8-4 <=> C5H9-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.74e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (7.99144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsH;HJ +""", +) + +entry( + index = 2582, + label = "H + C6H10-3 <=> C6H11-25", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.02e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (5.81576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CsCs;HJ +""", +) + +entry( + index = 2583, + label = "H + C6H8-3 <=> C6H9-7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.24e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (3.84928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdH;HJ +""", +) + +entry( + index = 2584, + label = "H + C7H10-5 <=> C7H11-55", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.81e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (2.80328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCs;HJ +""", +) + +entry( + index = 2585, + label = "H + C8H10 <=> C8H11-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.74e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (-0.04184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCd;HJ +""", +) + +entry( + index = 2586, + label = "H + C6H6-6 <=> C6H7-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.56e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (4.97896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtH;HJ +""", +) + +entry( + index = 2587, + label = "H + C7H8-16 <=> C7H9-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.79e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (3.89112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCs;HJ +""", +) + +entry( + index = 2588, + label = "H + C8H8-8 <=> C8H9-33", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.31e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (0.4184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CdCt;HJ +""", +) + +entry( + index = 2589, + label = "H + C8H6-3 <=> C8H7-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.57e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (3.01248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CtCt;HJ +""", +) + +entry( + index = 2590, + label = "H + C10H10-15 <=> C10H11-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.2e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (12.301, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbH;HJ +""", +) + +entry( + index = 2591, + label = "H + C11H12 <=> C11H13-62", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.24e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (10.209, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Cds-CbCs;HJ +""", +) + +entry( + index = 2592, + label = "H + C5H6-5 <=> C5H7-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.47e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (10.711, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdH_Ca;HJ +""", +) + +entry( + index = 2593, + label = "H + C5H8-5 <=> C5H9-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.04e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (13.1796, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-HH;HJ +""", +) + +entry( + index = 2594, + label = "H + C6H10-4 <=> C6H11-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.11e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.1294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsH;HJ +""", +) + +entry( + index = 2595, + label = "H + C7H12-2 <=> C7H13-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.29e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (8.95376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CsCs;HJ +""", +) + +entry( + index = 2596, + label = "H + C7H10-6 <=> C7H11-56", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.03e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (6.98728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdH;HJ +""", +) + +entry( + index = 2597, + label = "H + C8H12-2 <=> C8H13-62", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.32e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (5.98312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCs;HJ +""", +) + +entry( + index = 2598, + label = "H + C9H12 <=> C9H13-74", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.11e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (3.138, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCd;HJ +""", +) + +entry( + index = 2599, + label = "H + C7H8-17 <=> C7H9-67", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.97e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (8.1588, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtH;HJ +""", +) + +entry( + index = 2600, + label = "H + C8H10-2 <=> C8H11-63", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.15e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (7.07096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCs;HJ +""", +) + +entry( + index = 2601, + label = "H + C9H10-13 <=> C9H11-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.39e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (3.59824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CdCt;HJ +""", +) + +entry( + index = 2602, + label = "H + C9H8-15 <=> C9H9-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.01e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (6.19232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CtCt;HJ +""", +) + +entry( + index = 2603, + label = "H + C11H12-2 <=> C11H13-63", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.69e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbH;HJ +""", +) + +entry( + index = 2604, + label = "H + C12H14 <=> C12H15-72", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.92e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Cds-CbCs;HJ +""", +) + +entry( + index = 2605, + label = "H + C6H8-10 <=> C6H9-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.38e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (13.8909, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCs_Ca;HJ +""", +) + +entry( + index = 2606, + label = "H + C6H8-11 <=> C6H9-41", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.35e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (15.8155, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-HH;HJ +""", +) + +entry( + index = 2607, + label = "H + C7H10-7 <=> C7H11-57", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.45e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (13.7654, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsH;HJ +""", +) + +entry( + index = 2608, + label = "H + C8H12-3 <=> C8H13-63", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.68e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.5897, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CsCs;HJ +""", +) + +entry( + index = 2609, + label = "H + C8H10-3 <=> C8H11-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.34e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (9.6232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdH;HJ +""", +) + +entry( + index = 2610, + label = "H + C9H12-2 <=> C9H13-75", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.51e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (8.61904, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCs;HJ +""", +) + +entry( + index = 2611, + label = "H + C10H12-3 <=> C10H13-78", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.9e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (5.77392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCd;HJ +""", +) + +entry( + index = 2612, + label = "H + C8H8-4 <=> C8H9-34", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.3e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (10.7947, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtH;HJ +""", +) + +entry( + index = 2613, + label = "H + C9H10-11 <=> C9H11-67", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.49e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (9.70688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCs;HJ +""", +) + +entry( + index = 2614, + label = "H + C10H10-18 <=> C10H11-65", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.41e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (6.23416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CdCt;HJ +""", +) + +entry( + index = 2615, + label = "H + C10H8-27 <=> C10H9-40", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.31e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (8.82824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CtCt;HJ +""", +) + +entry( + index = 2616, + label = "H + C12H12 <=> C12H13-49", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.5e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (18.1167, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbH;HJ +""", +) + +entry( + index = 2617, + label = "H + C13H14 <=> C13H15-70", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.03e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (16.0247, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Cds-CbCs;HJ +""", +) + +entry( + index = 2618, + label = "H + C7H8-18 <=> C7H9-68", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.22e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (16.5268, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCd_Ca;HJ +""", +) + +entry( + index = 2619, + label = "H + C4H4-4 <=> C4H5-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.49e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (10.9202, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-HH;HJ +""", +) + +entry( + index = 2620, + label = "H + C5H6-6 <=> C5H7-18", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.6e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (8.87008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsH;HJ +""", +) + +entry( + index = 2621, + label = "H + C6H8-12 <=> C6H9-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.85e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CsCs;HJ +""", +) + +entry( + index = 2622, + label = "H + C6H6-7 <=> C6H7-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.48e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (4.72792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdH;HJ +""", +) + +entry( + index = 2623, + label = "H + C7H8-19 <=> C7H9-69", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.66e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (3.72376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCs;HJ +""", +) + +entry( + index = 2624, + label = "H + C8H8-5 <=> C8H9-35", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.59e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (0.87864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCd;HJ +""", +) + +entry( + index = 2625, + label = "H + C6H4 <=> C6H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.86e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (5.89944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtH;HJ +""", +) + +entry( + index = 2626, + label = "H + C7H6-4 <=> C7H7-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.65e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (4.8116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCs;HJ +""", +) + +entry( + index = 2627, + label = "H + C8H6-4 <=> C8H7-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.87e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (1.33888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CdCt;HJ +""", +) + +entry( + index = 2628, + label = "H + C8H4 <=> C8H5-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.44e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (3.93296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CtCt;HJ +""", +) + +entry( + index = 2629, + label = "H + C10H8-7 <=> C10H9-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.86e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (13.2214, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbH;HJ +""", +) + +entry( + index = 2630, + label = "H + C11H10-3 <=> C11H11-29", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.14e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.1294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Cds-CbCs;HJ +""", +) + +entry( + index = 2631, + label = "H + C5H4 <=> C5H5-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.35e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.6315, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtH_Ca;HJ +""", +) + +entry( + index = 2632, + label = "H + C5H6-7 <=> C5H7-19", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.17e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (15.6063, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-HH;HJ +""", +) + +entry( + index = 2633, + label = "H + C6H8-13 <=> C6H9-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.84e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (13.5562, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsH;HJ +""", +) + +entry( + index = 2634, + label = "H + C7H10-8 <=> C7H11-58", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.14e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.3805, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CsCs;HJ +""", +) + +entry( + index = 2635, + label = "H + C7H8-20 <=> C7H9-70", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.13e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (9.414, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdH;HJ +""", +) + +entry( + index = 2636, + label = "H + C8H10-4 <=> C8H11-65", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.02e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCs;HJ +""", +) + +entry( + index = 2637, + label = "H + C9H10-12 <=> C9H11-68", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.83e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (5.52288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCd;HJ +""", +) + +entry( + index = 2638, + label = "H + C7H6-5 <=> C7H7-22", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.83e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (10.5437, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtH;HJ +""", +) + +entry( + index = 2639, + label = "H + C8H8-6 <=> C8H9-36", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.02e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (9.45584, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCs;HJ +""", +) + +entry( + index = 2640, + label = "H + C9H8-16 <=> C9H9-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (5.98312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CdCt;HJ +""", +) + +entry( + index = 2641, + label = "H + C9H6 <=> C9H7-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.9e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (8.5772, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CtCt;HJ +""", +) + +entry( + index = 2642, + label = "H + C11H10-4 <=> C11H11-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.38e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (17.8657, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbH;HJ +""", +) + +entry( + index = 2643, + label = "H + C12H12-4 <=> C12H13-50", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.01e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (15.7737, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Cds-CbCs;HJ +""", +) + +entry( + index = 2644, + label = "H + C6H6-8 <=> C6H7-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.3e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (16.2758, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCs_Ca;HJ +""", +) + +entry( + index = 2645, + label = "H + C6H6-11 <=> C6H7-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.36e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (17.9912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCt_Cds-HH;HJ +""", +) + +entry( + index = 2646, + label = "H + C7H8-22 <=> C7H9-71", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.45e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (15.941, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCt_Cds-CsH;HJ +""", +) + +entry( + index = 2647, + label = "H + C8H10-6 <=> C8H11-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.69e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (13.7654, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCt_Cds-CsCs;HJ +""", +) + +entry( + index = 2648, + label = "H + C8H8-9 <=> C8H9-37", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.35e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.7989, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCt_Cds-CdH;HJ +""", +) + +entry( + index = 2649, + label = "H + C9H10-14 <=> C9H11-69", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.51e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (10.7947, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCt_Cds-CdCs;HJ +""", +) + +entry( + index = 2650, + label = "H + C10H10-19 <=> C10H11-66", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.45e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (7.90776, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCt_Cds-CdCd;HJ +""", +) + +entry( + index = 2651, + label = "H + C8H6-5 <=> C8H7-16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.3e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCt_Cds-CtH;HJ +""", +) + +entry( + index = 2652, + label = "H + C9H8-17 <=> C9H9-43", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.5e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.8826, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCt_Cds-CtCs;HJ +""", +) + +entry( + index = 2653, + label = "H + C10H8-28 <=> C10H9-41", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.86e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (8.40984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCt_Cds-CdCt;HJ +""", +) + +entry( + index = 2654, + label = "H + C10H6-7 <=> C10H7-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.32e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.0039, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCt_Cds-CtCt;HJ +""", +) + +entry( + index = 2655, + label = "H + C12H10 <=> C12H11-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.51e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (20.2924, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCt_Cds-CbH;HJ +""", +) + +entry( + index = 2656, + label = "H + C13H12 <=> C13H13-27", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.04e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (18.1586, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCt_Cds-CbCs;HJ +""", +) + +entry( + index = 2657, + label = "H + C7H6-7 <=> C7H7-23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.23e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (18.7025, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CdCt_Ca;HJ +""", +) + +entry( + index = 2658, + label = "H + C6H4-5 <=> C6H5-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.27e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (20.5016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCt_Cds-HH;HJ +""", +) + +entry( + index = 2659, + label = "H + C7H6-8 <=> C7H7-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.36e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (18.4514, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCt_Cds-CsH;HJ +""", +) + +entry( + index = 2660, + label = "H + C8H8-10 <=> C8H9-38", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.58e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (16.2758, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCt_Cds-CsCs;HJ +""", +) + +entry( + index = 2661, + label = "H + C8H6-6 <=> C8H7-17", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.26e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (14.3093, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCt_Cds-CdH;HJ +""", +) + +entry( + index = 2662, + label = "H + C9H8-18 <=> C9H9-44", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.41e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (13.3051, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCt_Cds-CdCs;HJ +""", +) + +entry( + index = 2663, + label = "H + C10H8-29 <=> C10H9-42", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.36e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (10.4182, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCt_Cds-CdCd;HJ +""", +) + +entry( + index = 2664, + label = "H + C8H4-2 <=> C8H5-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.22e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (15.439, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCt_Cds-CtH;HJ +""", +) + +entry( + index = 2665, + label = "H + C9H6-2 <=> C9H7-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.4e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (14.393, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCt_Cds-CtCs;HJ +""", +) + +entry( + index = 2666, + label = "H + C10H6-8 <=> C10H7-12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.14e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (10.9202, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCt_Cds-CdCt;HJ +""", +) + +entry( + index = 2667, + label = "H + C10H4 <=> C10H5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.46e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (13.5143, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCt_Cds-CtCt;HJ +""", +) + +entry( + index = 2668, + label = "H + C12H8 <=> C12H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.28e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (22.761, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCt_Cds-CbH;HJ +""", +) + +entry( + index = 2669, + label = "H + C13H10 <=> C13H11-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.68e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (20.669, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCt_Cds-CbCs;HJ +""", +) + +entry( + index = 2670, + label = "H + C7H4 <=> C7H5-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.15e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (21.171, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CtCt_Ca;HJ +""", +) + +entry( + index = 2671, + label = "H + C8H8-2 <=> C8H9-39", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.7e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (18.9535, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-HH;HJ +""", +) + +entry( + index = 2672, + label = "H + C9H10-2 <=> C9H11-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.04e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (16.8615, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsH;HJ +""", +) + +entry( + index = 2673, + label = "H + C10H12-4 <=> C10H13-79", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.85e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (14.6858, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CsCs;HJ +""", +) + +entry( + index = 2674, + label = "H + C10H10-14 <=> C10H11-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.68e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (12.7612, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdH;HJ +""", +) + +entry( + index = 2675, + label = "H + C11H12-3 <=> C11H13-64", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.24e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCs;HJ +""", +) + +entry( + index = 2676, + label = "H + C12H12-2 <=> C12H13-51", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.03e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (8.87008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCd;HJ +""", +) + +entry( + index = 2677, + label = "H + C10H8-5 <=> C10H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.52e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (13.8909, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtH;HJ +""", +) + +entry( + index = 2678, + label = "H + C11H10 <=> C11H11-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.19e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (12.803, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCs;HJ +""", +) + +entry( + index = 2679, + label = "H + C12H10-2 <=> C12H11-15", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.54e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (9.33032, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CdCt;HJ +""", +) + +entry( + index = 2680, + label = "H + C12H8-2 <=> C12H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.56e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.9244, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CtCt;HJ +""", +) + +entry( + index = 2681, + label = "H + C14H12 <=> C14H13-17", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.44e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (21.2129, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbH;HJ +""", +) + +entry( + index = 2682, + label = "H + C15H14 <=> C15H15-30", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.59e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (19.1209, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Cds-CbCs;HJ +""", +) + +entry( + index = 2683, + label = "H + C9H8-12 <=> C9H9-14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.25e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (19.623, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbH_Ca;HJ +""", +) + +entry( + index = 2684, + label = "H + C9H10-3 <=> C9H11-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.73e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (18.7443, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-HH;HJ +""", +) + +entry( + index = 2685, + label = "H + C10H12-5 <=> C10H13-80", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.22e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (16.6942, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsH;HJ +""", +) + +entry( + index = 2686, + label = "H + C11H14-2 <=> C11H15-79", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.37e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (14.5185, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CsCs;HJ +""", +) + +entry( + index = 2687, + label = "H + C11H12-4 <=> C11H13-65", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.7e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdH;HJ +""", +) + +entry( + index = 2688, + label = "H + C12H14-2 <=> C12H15-73", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.51e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.506, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCs;HJ +""", +) + +entry( + index = 2689, + label = "H + C13H14-2 <=> C13H15-71", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.21e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (8.66088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCd;HJ +""", +) + +entry( + index = 2690, + label = "H + C11H10-2 <=> C11H11-32", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.48e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (13.6817, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtH;HJ +""", +) + +entry( + index = 2691, + label = "H + C12H12-3 <=> C12H13-52", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.44e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (12.5938, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCs;HJ +""", +) + +entry( + index = 2692, + label = "H + C13H12-2 <=> C13H13-28", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.2e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (9.16296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CdCt;HJ +""", +) + +entry( + index = 2693, + label = "H + C13H10-2 <=> C13H11-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.53e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.7152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CtCt;HJ +""", +) + +entry( + index = 2694, + label = "H + C15H14-2 <=> C15H15-31", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.74e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (21.0037, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbH;HJ +""", +) + +entry( + index = 2695, + label = "H + C16H16 <=> C16H17-38", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.028e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (18.9117, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Cds-CbCs;HJ +""", +) + +entry( + index = 2696, + label = "H + C10H10-17 <=> C10H11-67", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.09e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (19.4138, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CbCs_Ca;HJ +""", +) + +entry( + index = 2697, + label = "H + C2H2 <=> C2H3-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.03e+09, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (8.82824, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;HJ +""", +) + +entry( + index = 2698, + label = "H + C3H4-2 <=> C3H5-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.5e+09, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (13.0959, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cs;HJ +""", +) + +entry( + index = 2699, + label = "H + C4H4-3 <=> C4H5-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.7e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (6.86176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Cd;HJ +""", +) + +entry( + index = 2700, + label = "H + C4H2 <=> C4H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.48e+09, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (6.19232, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-Ct;HJ +""", +) + +entry( + index = 2701, + label = "H + C3H4-4 <=> C3H5-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.92e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-H;HJ +""", +) + +entry( + index = 2702, + label = "H + C4H6-5 <=> C4H7-12", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.04e+09, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (18.4933, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cs;HJ +""", +) + +entry( + index = 2703, + label = "H + C5H6-8 <=> C5H7-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.66e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (12.2591, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Cd;HJ +""", +) + +entry( + index = 2704, + label = "H + C5H4-2 <=> C5H5-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.71e+09, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.5897, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cs_Ct-Ct;HJ +""", +) + +entry( + index = 2705, + label = "H + C4H4-2 <=> C4H5-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.62e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (14.7277, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-H;HJ +""", +) + +entry( + index = 2706, + label = "H + C5H6-9 <=> C5H7-21", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.63e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (18.9954, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cs;HJ +""", +) + +entry( + index = 2707, + label = "H + C6H6-9 <=> C6H7-25", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.8e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (12.7612, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Cd;HJ +""", +) + +entry( + index = 2708, + label = "H + C6H4-2 <=> C6H5-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.16e+09, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (12.0918, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Cd_Ct-Ct;HJ +""", +) + +entry( + index = 2709, + label = "H + C4H2-2 <=> C4H3-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.674e+09, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (17.2799, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-H;HJ +""", +) + +entry( + index = 2710, + label = "H + C5H4-3 <=> C5H5-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.44e+09, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (21.5058, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;HJ +""", +) + +entry( + index = 2711, + label = "H + C6H4-3 <=> C6H5-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.27e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (15.3134, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Cd;HJ +""", +) + +entry( + index = 2712, + label = "H + C6H2 <=> C6H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.38e+10, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;HJ +""", +) + +entry( + index = 2713, + label = "H + C3H4 <=> C3H5-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.42e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.7989, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;HJ +""", +) + +entry( + index = 2714, + label = "H + C4H6-4 <=> C4H7-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.46e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (15.8155, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsH;HJ +""", +) + +entry( + index = 2715, + label = "H + C5H8-6 <=> C5H9-20", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.06e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (11.4642, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-CsCs;HJ +""", +) + +entry( + index = 2716, + label = "H + CH2S <=> CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.62e+08, 'cm^3/(mol*s)'), + n = 1.7, + Ea = (2.5104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Sd;HJ +""", +) + +entry( + index = 2717, + label = "CH2S + CH3 <=> C2H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11500, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (-0.8368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Sd;CsJ-HHH +""", +) + +entry( + index = 2718, + label = "CH2S + C2H5 <=> C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (557, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (-9.2048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Sd;CsJ-CsHH +""", +) + +entry( + index = 2719, + label = "CH2S + C3H7-2 <=> C4H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (178, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (-16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Sd;CsJ-CsCsH +""", +) + +entry( + index = 2720, + label = "CH2S + C4H9 <=> C5H11S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (120, 'cm^3/(mol*s)'), + n = 3, + Ea = (-21.7568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Sd;CsJ-CsCsCs +""", +) + +entry( + index = 2721, + label = "HS + CH2S <=> CH3S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (14600, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (-5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Sd;SsJ-H +""", +) + +entry( + index = 2722, + label = "CH2S + CH3S-2 <=> C2H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (858, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (-3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Sd;SsJ-Cs +""", +) + +entry( + index = 2723, + label = "HS2 + CH2S <=> CH3S3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (31.9, 'cm^3/(mol*s)'), + n = 3, + Ea = (52.7602, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Sd;SsJ-S2s +""", +) + +entry( + index = 2724, + label = "CH3 + C2H4S <=> C3H7S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (871, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Sd;CsJ-HHH +""", +) + +entry( + index = 2725, + label = "CH3 + C3H6S <=> C4H9S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (195, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (22.5936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Sd;CsJ-HHH +""", +) + +entry( + index = 2726, + label = "H + CH2S-2 <=> CH3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.5e+08, 'cm^3/(mol*s)'), + n = 1.7, + Ea = (-2.9288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-HH;HJ +""", +) + +entry( + index = 2727, + label = "CH3 + CH2S-2 <=> C2H5S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3760, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (20.2924, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-HH;CsJ-HHH +""", +) + +entry( + index = 2728, + label = "CH2S-2 + C2H5 <=> C3H7S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (169, 'cm^3/(mol*s)'), + n = 3, + Ea = (-4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-HH;CsJ-CsHH +""", +) + +entry( + index = 2729, + label = "CH2S-2 + C3H7-2 <=> C4H9S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (64.4, 'cm^3/(mol*s)'), + n = 3, + Ea = (-10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-HH;CsJ-CsCsH +""", +) + +entry( + index = 2730, + label = "CH2S-2 + C4H9 <=> C5H11S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (36.2, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (-13.3888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-HH;CsJ-CsCsCs +""", +) + +entry( + index = 2731, + label = "HS + CH2S-2 <=> CH3S2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7220, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (-25.104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-HH;SsJ-H +""", +) + +entry( + index = 2732, + label = "CH2S-2 + CH3S-2 <=> C2H5S2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (382, 'cm^3/(mol*s)'), + n = 3, + Ea = (-14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-HH;SsJ-Cs +""", +) + +entry( + index = 2733, + label = "HS2 + CH2S-2 <=> CH3S3-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13.4, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (111.838, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-HH;SsJ-S2s +""", +) + +entry( + index = 2734, + label = "CH3 + C2H4S-2 <=> C3H7S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5360, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (20.2924, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-CsH;CsJ-HHH +""", +) + +entry( + index = 2735, + label = "CH3 + C3H6S-2 <=> C4H9S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5290, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (20.2924, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-CsCs;CsJ-HHH +""", +) + +entry( + index = 2736, + label = "CH3 + C3H4S <=> C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1650, 'cm^3/(mol*s)'), + n = 3.2, + Ea = (20.2924, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-CdH;CsJ-HHH +""", +) + +entry( + index = 2737, + label = "CH3 + C4H6S <=> C5H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1680, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (20.2924, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-CdCs;CsJ-HHH +""", +) + +entry( + index = 2738, + label = "HS + C2H4 <=> C2H5S-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4980, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (-3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;SsJ-H +""", +) + +entry( + index = 2739, + label = "C2H4 + CH3S-2 <=> C3H7S-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (147.8, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (5.4392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;SsJ-Cs +""", +) + +entry( + index = 2740, + label = "HS2 + C2H4 <=> C2H5S2-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.42, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (70.6678, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Aaron Vandeputte GAVs G3""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;SsJ-S2s +""", +) + +entry( + index = 2741, + label = "H + C2H4 <=> C2H5-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (5.0208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds;HJ +""", +) + +entry( + index = 2742, + label = "H + propene_2 <=> C3H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds;HJ +""", +) + +entry( + index = 2743, + label = "H + C4H8-2 <=> C4H9-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds;HJ +""", +) + +entry( + index = 2744, + label = "CH3 + C2H4 <=> C3H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.7e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (32.6352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds;CsJ +""", +) + +entry( + index = 2745, + label = "CH3 + propene_2 <=> C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.5e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (44.3504, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds;CsJ +""", +) + +entry( + index = 2746, + label = "CH3 + C4H8-2 <=> C5H11-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.5e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (44.3504, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds;CsJ +""", +) + +entry( + index = 2747, + label = "C2H4 + CH3O <=> C3H7O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (52.3, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds;O_rad/NonDe +""", +) + +entry( + index = 2748, + label = "propene_2 + CH3O <=> C4H9O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (46.024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds;O_rad/NonDe +""", +) + +entry( + index = 2749, + label = "C4H8-2 + CH3O <=> C5H11O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (31.7984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds;O_rad/NonDe +""", +) + +entry( + index = 2750, + label = "CH3O-2 + C2H4 <=> C3H7O-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.82e+10, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (29.1206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al. [90] literature review.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CsJ-OsHH +""", +) + +entry( + index = 2751, + label = "OH + C2H4 <=> C2H5O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.42e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang et al. [89] literature review.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;OJ_pri +""", +) + +entry( + index = 2752, + label = "CH3 + C3H4-3 <=> C4H7-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.7e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (32.6352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Ca;CsJ +""", +) + +entry( + index = 2753, + label = "CH3 + C4H6-3 <=> C5H9-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.5e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (44.3504, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Ca;CsJ +""", +) + +entry( + index = 2754, + label = "CH3 + C5H8-3 <=> C6H11-13", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.5e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (44.3504, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Ca;CsJ +""", +) + +entry( + index = 2755, + label = "H + CH2O <=> CH3O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] in his reaction type 18.""", + longDesc = +u""" +Converted to training reaction from rate rule: CO_O;HJ +""", +) + +entry( + index = 2756, + label = "CH2O + CH3 <=> C2H5O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] in his reaction type 18.""", + longDesc = +u""" +Converted to training reaction from rate rule: CO_O;CsJ +""", +) + +entry( + index = 2757, + label = "CHO + CH2O <=> C2H3O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.2e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (93.9308, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Bozzelli et al. [144] based on CH3 addition to CO (Anastasi and Maw)""", + longDesc = +u""" +Converted to training reaction from rate rule: CO_O;CO_pri_rad +""", +) + +entry( + index = 2758, + label = "CH2O + C2H3O-4 <=> C3H5O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.3e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (60.12, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran esitmation [159] in DME oxidation modeling for ketohydroperoxide decomposition.""", + longDesc = +u""" +Converted to training reaction from rate rule: CO_O;O_rad/OneDe +""", +) + +entry( + index = 2759, + label = "CH2O + C2H5 <=> C3H7O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.94e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (333, 'K'), + Tmax = (363, 'K'), + ), + rank = 11, + shortDesc = u"""Knoll et al. [160] Data derived from fitting a complex mechanism.""", + longDesc = +u""" +Converted to training reaction from rate rule: CO-HH_O;CsJ-CsHH +""", +) + +entry( + index = 2760, + label = "CH3 + C3H6O <=> C4H9O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.16e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (48.1578, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (413, 'K'), + Tmax = (563, 'K'), + ), + rank = 6, + shortDesc = u"""Knoll et al. [161]""", + longDesc = +u""" +Converted to training reaction from rate rule: CO-CsCs_O;CsJ-HHH +""", +) + +entry( + index = 2761, + label = "C2H + C2H2 <=> C4H3-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (1300, 'K'), + ), + rank = 6, + shortDesc = u"""Duran et al. [165] Ab initio.""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CtJ_Ct +""", +) + +entry( + index = 2762, + label = "OH + C2H2 <=> C2H3O-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.21e+12, 'cm^3/(mol*s)', '*|/', 10), + n = 0, + Ea = (1.92464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + Tmax = (1100, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [95] literature review.""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;OJ_pri +""", +) + +entry( + index = 2763, + label = "C2H2 + CH3O <=> C3H5O-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.04e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (33.0536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Bozzelli et al. [144] based on CH3 addition to C2H2 (NIST)""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;OJ_sec +""", +) + +entry( + index = 2764, + label = "C3H3-2 + C2H4 <=> C5H7-22", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.08, 'cm^3/(mol*s)'), + n = 3.05, + Ea = (54.8104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""A.G. Vandeputte, BMK/cbsb7 no 1D-HR (slow anyway)""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;CdsJ=Cdd +""", +) + +entry( + index = 2765, + label = "C3H3-2 + C2H2 <=> C5H5-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (340000, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (57.7392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""A.G. Vandeputte, BMK/cbsb7 no 1D-HR (slow anyway)""", + longDesc = +u""" +Converted to training reaction from rate rule: Ct-H_Ct-H;CdsJ=Cdd +""", +) + +entry( + index = 2766, + label = "HO2 + C2H4O <=> C2H5O3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.04245, 'cm^3/(mol*s)'), + n = 3.486, + Ea = (94.7258, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1600, 'K'), + ), + rank = 11, + longDesc = +u""" +Converted to training reaction from rate rule: CO-NdH_O;OJ-O2s +""", +) + +entry( + index = 2767, + label = "HO2 + C3H6O <=> C3H7O3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.04245, 'cm^3/(mol*s)'), + n = 3.486, + Ea = (94.7258, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1600, 'K'), + ), + rank = 11, + longDesc = +u""" +Converted to training reaction from rate rule: CO-CsCs_O;OJ-O2s +""", +) + +entry( + index = 2768, + label = "HO2 + CH2O <=> CH3O3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.04245, 'cm^3/(mol*s)'), + n = 3.486, + Ea = (94.7258, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1600, 'K'), + ), + rank = 11, + longDesc = +u""" +Converted to training reaction from rate rule: CO-HH_O;OJ-O2s +""", +) + +entry( + index = 2769, + label = "HO2 + C2H4 <=> C2H5O2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (71.2, 'cm^3/(mol*s)'), + n = 3.22, + Ea = (46.4424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (1100, 'K'), + ), + rank = 5, + shortDesc = u"""pp, CBS-QB3 calculations, with hindered rotor treatment.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;OJ-O2s +""", +) + +entry( + index = 2770, + label = "HO2 + propene_1 <=> C3H7O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (791, 'cm^3/(mol*s)'), + n = 2.78, + Ea = (39.748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (1100, 'K'), + ), + rank = 5, + shortDesc = u"""ps, CBS-QB3 calculations, with hindered rotor treatment.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;OJ-O2s +""", +) + +entry( + index = 2771, + label = "HO2 + C4H8 <=> C4H9O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1350, 'cm^3/(mol*s)'), + n = 2.67, + Ea = (33.0536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (1100, 'K'), + ), + rank = 5, + shortDesc = u"""pt, CBS-QB3 calculations, with hindered rotor treatment.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsCs;OJ-O2s +""", +) + +entry( + index = 2772, + label = "HO2 + propene_2 <=> C3H7O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10.6, 'cm^3/(mol*s)'), + n = 3.29, + Ea = (38.0744, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (1100, 'K'), + ), + rank = 5, + shortDesc = u"""sp, CBS-QB3 calculations, with hindered rotor treatment.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;OJ-O2s +""", +) + +entry( + index = 2773, + label = "HO2 + butene2 <=> C4H9O2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (92.4, 'cm^3/(mol*s)'), + n = 3.09, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (1100, 'K'), + ), + rank = 5, + shortDesc = u"""ss, CBS-QB3 calculations, with hindered rotor treatment.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsH;OJ-O2s +""", +) + +entry( + index = 2774, + label = "HO2 + C5H10 <=> C5H11O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (186, 'cm^3/(mol*s)'), + n = 2.95, + Ea = (22.5936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (1100, 'K'), + ), + rank = 5, + shortDesc = u"""st, CBS-QB3 calculations, with hindered rotor treatment.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-CsCs;OJ-O2s +""", +) + +entry( + index = 2775, + label = "HO2 + C4H8-2 <=> C4H9O2-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.337, 'cm^3/(mol*s)'), + n = 3.67, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (1100, 'K'), + ), + rank = 5, + shortDesc = u"""tp, CBS-QB3 calculations, with hindered rotor treatment.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-HH;OJ-O2s +""", +) + +entry( + index = 2776, + label = "HO2 + C5H10-2 <=> C5H11O2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.172, 'cm^3/(mol*s)'), + n = 3.7, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (1100, 'K'), + ), + rank = 5, + shortDesc = u"""ts, CBS-QB3 calculations, with hindered rotor treatment.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsH;OJ-O2s +""", +) + +entry( + index = 2777, + label = "HO2 + C6H12 <=> C6H13O2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.38, 'cm^3/(mol*s)'), + n = 3.44, + Ea = (11.2968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (1100, 'K'), + ), + rank = 5, + shortDesc = u"""tt, CBS-QB3 calculations, with hindered rotor treatment.""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsCs_Cds-CsCs;OJ-O2s +""", +) + +entry( + index = 2778, + label = "OH + propene_1 <=> C3H7O-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (320000, 'cm^3/(mol*s)'), + n = 2.03, + Ea = (-14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""propene+OH rate coefficient""", + longDesc = +u""" +Ref Ab Initio Kinetics for the Decomposition of Hydroxybutyl and Butoxy Radicals of n-Butanol,Zhang P.,Klippenstein S.K.,Law C.K. +The thermochemistry for the species is obtained from Mike's n-butanol paper dx.doi.org/10.1016/j.combustflame.2010.06.002 +Original rate is too high (~ factor of 10) replaced with propene+OH rate coefficient + +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;OJ_pri +""", +) + +entry( + index = 2779, + label = "C3H6O-2 + CH3 <=> C4H9O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (532000, 'cm^3/(mol*s)'), + n = 1.85, + Ea = (23.8906, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-Cs\O2s/H;CsJ-HHH +""", +) + +entry( + index = 2780, + label = "C2H4O-2 + C2H5 <=> C4H9O-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1071, 'cm^3/(mol*s)'), + n = 2.72, + Ea = (34.4762, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-OsH;CsJ-CsHH +""", +) + +entry( + index = 2781, + label = "CH3O-2 + propene_1 <=> C4H9O-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.381e+06, 'cm^3/(mol*s)'), + n = 1.76, + Ea = (37.1121, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;CsJ-OsHH +""", +) + +entry( + index = 2782, + label = "H + C2H4O <=> C2H5O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.6e+09, 'cm^3/(mol*s)'), + n = 0.935, + Ea = (17.4473, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + longDesc = +u""" +Converted to training reaction from rate rule: CO-NdH_O;HJ +""", +) + +entry( + index = 2783, + label = "H + CH2OS <=> CH3OS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.79e+08, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (11.3386, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CCSD(T)-F12a/vtz-f12 1DHR""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-OsH_Sd;HJ +""", +) + +entry( + index = 2784, + label = "CH2OS + CH3 <=> C2H5OS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (23200, 'cm^3/(mol*s)'), + n = 2.35, + Ea = (22.9702, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CCSD(T)-F12a/vtz-F12 1DHR""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-OsH_Sd;CsJ-HHH +""", +) + +entry( + index = 2785, + label = "CH2OS + C2H5 <=> C3H7OS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1650, 'cm^3/(mol*s)'), + n = 2.54, + Ea = (16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CCSD(T)-F12a/vtz-F12 1dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-OsH_Sd;CsJ-CsHH +""", +) + +entry( + index = 2786, + label = "C2H5 + C2H4S-2 <=> C4H9S-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (169, 'cm^3/(mol*s)'), + n = 3, + Ea = (-4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""based on 2523""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-CsH;CsJ-CsHH +""", +) + +entry( + index = 2787, + label = "H + C2H4S <=> C2H5S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.13e+09, 'cm^3/(mol*s)'), + n = 1.43, + Ea = (4.76976, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Sd;HJ +""", +) + +entry( + index = 2788, + label = "C2H5S-5 + C2H4S <=> C4H9S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.57, 'cm^3/(mol*s)'), + n = 3.04, + Ea = (-6.56888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Sd;CsJ-SsCsH +""", +) + +entry( + index = 2789, + label = "CH3 + C2H4S-2 <=> C3H7S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.91e+06, 'cm^3/(mol*s)'), + n = 1.66, + Ea = (-3.64008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-CsH;CsJ +""", +) + +entry( + index = 2790, + label = "H + COS <=> CHOS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.41e+09, 'cm^3/(mol*s)'), + n = 1.23, + Ea = (32.175, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CAC calc CCSD(T)-F12a/vtz-f12 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: C=S_O;HJ +""", +) + +entry( + index = 2791, + label = "CH3 + COS <=> C2H3OS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.04e+06, 'cm^3/(mol*s)'), + n = 1.68, + Ea = (54.1828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CAC calc CCSD(T)-F12a/vtz-f12 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: C=S_O;CsJ +""", +) + +entry( + index = 2792, + label = "C2H4S + C2H5 <=> C4H9S-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2310, 'cm^3/(mol*s)'), + n = 2.56, + Ea = (2.25936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Sd;CsJ-CsHH +""", +) + +entry( + index = 2793, + label = "C2H4S + C3H7-2 <=> C5H11S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (50.8, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (-5.10448, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Sd;CsJ-CsCsH +""", +) + +entry( + index = 2794, + label = "HS + C2H4S <=> C2H5S2-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.18e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-5.69024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (700, 'K'), + ), + rank = 10, + shortDesc = u"""AA calcs""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Sd;SsJ-H +""", +) + +entry( + index = 2795, + label = "CH2S2 + C3H7-2 <=> C4H9S2-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.95e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (17.5728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""AA calcs""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-SsH_Sd;CsJ-CsCsH +""", +) + +entry( + index = 2796, + label = "H + C2H4S2 <=> C2H5S2-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.62e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (20.7945, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""AA calcs""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-SsCs_Sd;HJ +""", +) + +entry( + index = 2797, + label = "H + CS2 <=> CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.02e+09, 'cm^3/(mol*s)'), + n = 1.34, + Ea = (29.1625, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cdd-Sd_Sd;HJ +""", +) + +entry( + index = 2798, + label = "C2H5 + CS2 <=> C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (971000, 'cm^3/(mol*s)'), + n = 1.95, + Ea = (38.1162, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cdd-Sd_Sd;CsJ-CsHH +""", +) + +entry( + index = 2799, + label = "H + C2H4OS <=> C2H5OS-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.54e+08, 'cm^3/(mol*s)'), + n = 1.24, + Ea = (-1.4644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Sd_Cds-OsCs;HJ +""", +) + +entry( + index = 2800, + label = "HS + C3H6O-3 <=> C3H7OS-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (128000, 'cm^3/(mol*s)'), + n = 2.39, + Ea = (-12.9286, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-OsH_Cds-CsH;SsJ-H +""", +) + +entry( + index = 2801, + label = "C2H4 + O <=> C2H4O-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.84e+07, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (-2.9288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;O_atom_triplet +""", +) + +entry( + index = 2802, + label = "H + C2H4OS-2 <=> C2H5OS-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.01e+09, 'cm^3/(mol*s)'), + n = 1.21, + Ea = (-5.27184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CAC calc CCSD(T)-F12a/vtz-F12 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-OsCs_Sd;HJ +""", +) + +entry( + index = 2803, + label = "propene_2 + O <=> C3H6O-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.17e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (-5.8576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;O_atom_triplet +""", +) + +entry( + index = 2804, + label = "C2H4S-3 + C2H3S <=> C4H7S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.46, 'cm^3/(mol*s)'), + n = 3.08, + Ea = (-27.0705, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 10, + shortDesc = u"""CAC calc CBS-QB3, HO approx""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-SsH_Cds;SsJ-Cd +""", +) + +entry( + index = 2805, + label = "C4H7-2 + C2H4S <=> C6H11S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (288, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (24.309, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3, 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Sd;CsJ-CdCsH +""", +) + +entry( + index = 2806, + label = "propene_1 + O <=> C3H6O-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.06e+08, 'cm^3/(mol*s)'), + n = 1.58, + Ea = (-8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;O_atom_triplet +""", +) + +entry( + index = 2807, + label = "C2H4 + O2 <=> C2H4O2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (444, 'cm^3/(mol*s)'), + n = 2.9, + Ea = (132.214, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-HH;O2b +""", +) + +entry( + index = 2808, + label = "propene_2 + O2 <=> C3H6O2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (88.4, 'cm^3/(mol*s)'), + n = 3.08, + Ea = (126.357, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-HH;O2b +""", +) + +entry( + index = 2809, + label = "propene_1 + O2 <=> C3H6O2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (552, 'cm^3/(mol*s)'), + n = 2.78, + Ea = (124.683, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CsH;O2b +""", +) + +entry( + index = 2810, + label = "C4H6 + O2 <=> C4H6O2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (520, 'cm^3/(mol*s)'), + n = 3.01, + Ea = (98.7424, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-CdH;O2b +""", +) + +entry( + index = 2811, + label = "H + C2H3O-6 <=> C2H4O-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.5e+06, 'cm^3/(mol*s)'), + n = 1.86, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-OJH_Cds-HH;HJ +""", +) + +entry( + index = 2812, + label = "H + C3H5O-9 <=> C3H6O-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.08e+07, 'cm^3/(mol*s)'), + n = 1.84, + Ea = (30.9616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-OJH_Cds-CsH;HJ +""", +) + +entry( + index = 2813, + label = "CH3 + C2H3O-6 <=> C3H6O-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (335, 'cm^3/(mol*s)'), + n = 2.68, + Ea = (40.1664, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""AG Vandeputte, BMK/cbsb7""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-OJH_Cds-HH;CsJ-HHH +""", +) + +entry( + index = 2814, + label = "H + propene_1 <=> C3H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.84e+09, 'cm^3/(mol*s)'), + n = 1.553, + Ea = (6.56888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CCSD(T)/cc-pVTZ""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-Cs\H3/H;HJ +""", +) + +entry( + index = 2815, + label = "CH3O-2 + propene_1 <=> C4H9O-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2550, 'cm^3/(mol*s)'), + n = 2.562, + Ea = (21.0874, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""same as 3108""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-Cs\H3/H;CsJ-OsHH +""", +) + +entry( + index = 2816, + label = "H + C2H4O-2 <=> C2H5O-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.67e+12, 'cm^3/(mol*s)'), + n = 0.1, + Ea = (6.4601, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-OsH;HJ +""", +) + +entry( + index = 2817, + label = "CH2O + CH3 <=> C2H5O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (216, 'cm^3/(mol*s)'), + n = 2.97, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: CO-HH_O;CsJ-HHH +""", +) + +entry( + index = 2818, + label = "H + C2H4O-5 <=> C2H5O-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4e+09, 'cm^3/(mol*s)'), + n = 1.39, + Ea = (35.8862, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", + longDesc = +u""" +Converted to training reaction from rate rule: Od_CO-CsH;HJ +""", +) + +entry( + index = 2819, + label = "OH + propene_1 <=> C3H7O-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.31e+06, 'cm^3/(mol*s)'), + n = 1.76, + Ea = (-10.2508, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""SSM calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-Cs\H3/H;OJ_pri +""", +) + +entry( + index = 2820, + label = "H + CH2O <=> CH3O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.31e+07, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (16.736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR + +Converted to training reaction from rate rule: CO-HH_O;HJ +""", +) + +entry( + index = 2821, + label = "H + C3H6O-3 <=> C3H7O-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.182e+10, 'cm^3/(mol*s)'), + n = 0.859, + Ea = (6.76971, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""SSM calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-OsH_Cds-CsH;HJ +""", +) + +entry( + index = 2822, + label = "H + C2H4O <=> C2H5O-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.76e+06, 'cm^3/(mol*s)'), + n = 1.99, + Ea = (24.6856, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR + +Converted to training reaction from rate rule: CO-CsH_O;HJ +""", +) + +entry( + index = 2823, + label = "H + C3H6O-2 <=> C3H7O-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.014e+08, 'cm^3/(mol*s)'), + n = 1.733, + Ea = (3.17984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""SSM calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-Cs\O2s/H;HJ +""", +) + +entry( + index = 2824, + label = "H + C3H4O <=> C3H5O-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.5e+06, 'cm^3/(mol*s)'), + n = 2.16, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR + +Converted to training reaction from rate rule: CO-CdH_O;HJ +""", +) + +entry( + index = 2825, + label = "H + C3H6O-8 <=> C3H7O-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.72e+08, 'cm^3/(mol*s)'), + n = 1.477, + Ea = (6.73624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""SSM calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-CsH_Cds-OsH;HJ +""", +) + +entry( + index = 2826, + label = "H + C4H6O <=> C4H7O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.97e+07, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (32.2168, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR + +Converted to training reaction from rate rule: CO-CdCs_O;HJ +""", +) + +entry( + index = 2827, + label = "C2H4O-2 + CH3 <=> C3H7O-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (41670, 'cm^3/(mol*s)'), + n = 2.299, + Ea = (28.5767, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""SSM calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-HH_Cds-OsH;CsJ-HHH +""", +) + +entry( + index = 2828, + label = "H + C3H2O <=> C3H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.99e+06, 'cm^3/(mol*s)'), + n = 2.12, + Ea = (20.0832, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR + +Converted to training reaction from rate rule: CO-CtH_O;HJ +""", +) + +entry( + index = 2829, + label = "H + CH2O-2 <=> CH3O-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (386700, 'cm^3/(mol*s)'), + n = 2.941, + Ea = (35.6477, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""SSM calc CBS-QB3 1dhr, gave parent same value as one of the children""", + longDesc = +u""" +Converted to training reaction from rate rule: Od_CO;HJ +""", +) + +entry( + index = 2830, + label = "H + C4H4O <=> C4H5O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.59e+07, 'cm^3/(mol*s)'), + n = 1.84, + Ea = (32.6352, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR + +Converted to training reaction from rate rule: CO-CtCs_O;HJ +""", +) + +entry( + index = 2831, + label = "H + CH2O-2 <=> CH3O-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2330, 'cm^3/(mol*s)'), + n = 3.17, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR + +Converted to training reaction from rate rule: Od_CO-HH;HJ +""", +) + +entry( + index = 2832, + label = "H + C3H6O-9 <=> C3H7O-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.73e+08, 'cm^3/(mol*s)'), + n = 1.583, + Ea = (7.57304, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""SSM calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: Cds-Cs\O2s/H_Cds-HH;HJ +""", +) + +entry( + index = 2833, + label = "H + C3H6O-10 <=> C3H7O-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (32300, 'cm^3/(mol*s)'), + n = 2.98, + Ea = (33.0536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR + +Converted to training reaction from rate rule: Od_CO-CsCs;HJ +""", +) + +entry( + index = 2834, + label = "H + C3H4O-2 <=> C3H5O-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (373000, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (20.92, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR + +Converted to training reaction from rate rule: Od_CO-CdH;HJ +""", +) + +entry( + index = 2835, + label = "H + C4H6O-2 <=> C4H7O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.39e+06, 'cm^3/(mol*s)'), + n = 2.09, + Ea = (25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR + +Converted to training reaction from rate rule: Od_CO-CdCs;HJ +""", +) + +entry( + index = 2836, + label = "H + C3H2O-2 <=> C3H3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.07e+06, 'cm^3/(mol*s)'), + n = 2.43, + Ea = (22.5936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR + +Converted to training reaction from rate rule: Od_CO-CtH;HJ +""", +) + +entry( + index = 2837, + label = "H + C4H4O-2 <=> C4H5O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.83e+07, 'cm^3/(mol*s)'), + n = 1.99, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR + +Converted to training reaction from rate rule: Od_CO-CtCs;HJ +""", +) + +entry( + index = 2838, + label = "C3H3-2 + C3H4 <=> C6H7-26", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.04, 'cm^3/(mol*s)'), + n = 3.05, + Ea = (54.8104, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""A.G. Vandeputte estimate. Equal to Cds-HH_Cds-HH;CdsJ=Cdd""", + longDesc = +u""" +Converted to training reaction from rate rule: Ca_Cds-HH;CdsJ=Cdd +""", +) + +entry( + index = 2839, + label = "CH2 + N2 <=> CH2N2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.2e+32, 'cm^3/(mol*s)'), + n = -7.07, + Ea = (83.5545, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH2 + N2 = CH2NN (B&D #22a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3t_N3t;CH2_triplet +""", +) + +entry( + index = 2840, + label = "CH + N2 <=> CHN2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.6e+28, 'cm^3/(mol*s)'), + n = -5.84, + Ea = (10.9621, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: CH + N2 = HCNN (B&D #24a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Here CH is in its ground state (doublet), as specified in B&D p. 221: The initially formed adduct from CH+N2 is a doublet, and there's a surface crossing to eventually form HCN + N. + +Degeneracy not recalculated + +Converted to training reaction from rate rule: N3t_N3t;CH_doublet +""", +) + +entry( + index = 2841, + label = "H + H2N2 <=> H3N2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.982e+35, 'cm^3/(mol*s)'), + n = -7.67, + Ea = (52.551, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: N2H2 + H = N2H3 (B&D #31a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d-H_N3d-H;HJ +""", +) + +entry( + index = 2842, + label = "OH + CHN <=> CH2NO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.8e+30, 'cm^3/(mol*s)'), + n = -6.37, + Ea = (22.3426, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HCN + OH = NCHOH (B&D #42b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Ct-H_N3t;OJ_pri +""", +) + +entry( + index = 2843, + label = "H + CHN <=> CH2N", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.24e+29, 'cm^3/(mol*s)'), + n = -6.87, + Ea = (31.2126, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HCN + H = H2CN (B&D #45a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Ct-H_N3t;HJ +""", +) + +entry( + index = 2844, + label = "H + CHN-2 <=> CH2N-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.24e+29, 'cm^3/(mol*s)'), + n = -6.87, + Ea = (31.2126, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HCN + H = HCNH (B&D #46) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3t_Ct-H;HJ +""", +) + +entry( + index = 2845, + label = "H + CH3N <=> CH4N", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.32e+29, 'cm^3/(mol*s)'), + n = -6.51, + Ea = (34.769, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CNH + H = CH3NH (B&D #49a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: Cds-HH_N3d;HJ +""", +) + +entry( + index = 2846, + label = "H + CH2NH <=> CH2NH2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.86e+36, 'cm^3/(mol*s)'), + n = -8.41, + Ea = (52.049, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: H2CNH + H = CH2NH2 (B&D #50) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3d-H_Cds-HH;HJ +""", +) + +entry( + index = 2847, + label = "CHN-2 + O <=> CHNO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.99e+25, 'cm^3/(mol*s)'), + n = -5.73, + Ea = (61.463, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""Added by Beat Buesser""", + longDesc = +u""" +Added by Beat Buesser, value for reaction: HCN + O = HCNO (B&D #54) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: N3t_Ct-H;O_atom_triplet +""", +) + From bd5b87aeacd046b2bc24b2563d7a7f9c12944d8a Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 13:03:24 -0400 Subject: [PATCH 32/68] R_Recombination rules to training reactions --- .../families/R_Recombination/groups.py | 62 +- .../families/R_Recombination/rules.py | 2478 --------------- .../R_Recombination/training/dictionary.txt | 1916 +++++++++--- .../R_Recombination/training/reactions.py | 2770 ++++++++++++++++- 4 files changed, 4231 insertions(+), 2995 deletions(-) diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index 82551f4a17..28b54bbfa1 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -10,8 +10,8 @@ template(reactants=["Y_rad", "Y_rad"], products=["Y_Y"], ownReverse=False) reverse = "Bond_Dissociation" - reversible = True + recipe(actions=[ ['FORM_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*1', '1'], @@ -285,11 +285,11 @@ label = "Cd_pri_rad", group = """ -1 * C u1 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 C u0 {2,D} {3,S} {4,S} +2 * C u1 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -299,11 +299,11 @@ label = "Cd_sec_rad", group = """ -1 * C u1 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 R!H u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 C u0 {2,D} {3,S} {4,S} +2 * C u1 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 R!H u0 {2,S} """, kinetics = None, ) @@ -313,11 +313,11 @@ label = "Cd_rad/NonDe", group = """ -1 * C u1 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 C u0 {2,D} {3,S} {4,S} +2 * C u1 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {2,S} """, kinetics = None, ) @@ -327,11 +327,11 @@ label = "Cd_rad/OneDe", group = """ -1 * C u1 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 C u0 {2,D} {3,S} {4,S} +2 * C u1 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {2,S} """, kinetics = None, ) @@ -341,11 +341,11 @@ label = "Cd_rad/Cd", group = """ -1 * C u1 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 Cd u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 C u0 {2,D} {3,S} {4,S} +2 * C u1 {1,D} {5,S} +3 R u0 {1,S} +4 R u0 {1,S} +5 Cd u0 {2,S} """, kinetics = None, ) @@ -922,12 +922,12 @@ label = "C_rad_cyclopentadiene", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {6,S} +2 Cd u0 {1,S} {4,D} 3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {3,D} {6,S} -6 Cd u0 {4,D} {5,S} +4 Cd u0 {2,D} {5,S} +5 Cd u0 {3,D} {4,S} +6 H u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/R_Recombination/rules.py b/input/kinetics/families/R_Recombination/rules.py index fa944b346c..74d1462d94 100644 --- a/input/kinetics/families/R_Recombination/rules.py +++ b/input/kinetics/families/R_Recombination/rules.py @@ -18,2481 +18,3 @@ is apparently not causing a problem """ -entry( - index = 424, - label = "Y_rad;Y_rad", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", -) - -entry( - index = 425, - label = "H_rad;H_rad", - kinetics = ArrheniusEP( - A = (1.09e+11, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (278, 'K'), - Tmax = (372, 'K'), - ), - rank = 10, - shortDesc = u"""Dingle et al. [167]""", - longDesc = -u""" -[167] Dingle, J.R.; Le Roy, D.J.; J. Chem. Phys. 1950, 18, 1632. - -Absolute value measured directly. Excitation: thermal. H + H --> H2 Bath gas: C2H2 - -NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1950DIN/LER1632-1637:1 -***high probability of inaccuracy*** -Checked by Greg Magoon; I suspect the parameters in the paper come from a different reaction (maybe H + C2H2 -> products?); (even if it was the correct reaction, the parameters used by NIST and RMG appear to be based off of values from the abstract, but p. 1637 seems to suggest that it may be more complicated, perhaps a collision theory-type form as alluded to in the abstract...p. 1637 states "In calculating E1 allowance was made for the term T^1/2 appearing in the frequency factor.";if this is the case, then the NIST record is inaccurate; almost all the other papers in NIST database report 3rd order rate constant, which is proportional to [M]; the best assessment I have found is Stace and Murrell, IJCK, v. 10, p. 197-212, which seems to suggest bimolecular rate constant of at least ~10^14 at high pressure (over 3 orders of magnitude higher than this value); this paper and Troe, Ann. Rev. Phys. Chem. 1978. 29: 223-250. make reference to "diffusion" limitations at very high pressure; another (relatively minor) consideration is that we will probably want to divide the reported rate coefficient by 2 to correctly account for stoichiometry -""", -) - -entry( - index = 426, - label = "H_rad;C_methyl", - kinetics = ArrheniusEP( - A = (1.93e+14, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0.27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Takahashi et al. [168] Transition state theory.""", - longDesc = -u""" -[168] Takahashi, J.; Momose, T.; Shida, T. Bull. Chem. Soc. Jpn. 1994, 67, 74. - -H + CH3 --> CH4 - -CVTST calculation -NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1994TAK/MOM74-85:2 -Verified by Greg Magoon: RMG value agrees with NIST record, and the points in the NIST record agree with the values in Table 3 in the paper within 10%; note that a 3000K data point is also available in the paper, but doesn't seem to be considered in the NIST fit; also, note that a lot of other data for this reaction is available on the NIST site and in the paper -""", -) - -entry( - index = 427, - label = "H_rad;C_methyl", - kinetics = ArrheniusEP( - A = (2.11e+14, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1000, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [94] literature review.""", - longDesc = -u""" -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -H + CH3 --> CH4 - -pg 870 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. - -RMG data matches reference data for k(infinity). - Verified by Karma James - -pg.903-906: Discussion on evaluated data - -H+CH3(+m) --> CH4(+m): RMG stores the recommended rate coefficient for k_inf. Recommended - -rate coefficient is that reported by Baulch et al. in previous literature review -(since no new experimental data had been reported since). -MRH 31-Aug-2009 -""", -) - -entry( - index = 428, - label = "H_rad;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (1e+14, 'cm^3/(mol*s)', '+|-', 1e+13), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (298, 'K'), - ), - rank = 10, - shortDesc = u"""Sillensen et al [169]""", - longDesc = -u""" -[169] Sillesen , A.; Ratajczak, E.; Pagsberg, P. Chem. Phys. Lett. 1993, 201, 171. -Data derived from fitting to a complex mechanism. Excitation: radiolysis, analysis: IR absroption. Pressure 0.10 bar - -H + C2H5 (+ M) --> C2H6 (+ M) (Rxn. 2b) - -***NHP*** -Verified by Greg Magoon; I changed the DA uncertainty from (times/divide)1.1 to (+/-)1E13, as this is what the abstract reports (also, Table 3 mentions uncertainties in the range of 10%-20%) -""", -) - -entry( - index = 429, - label = "H_rad;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (2e+13, 'cm^3/(mol*s)', '*|/', 3.16), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""Warnatz [134] literature review.""", - longDesc = -u""" -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -""", -) - -entry( - index = 430, - label = "H_rad;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (1.5e+14, 'cm^3/(mol*s)', '+|-', 3e+13), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (298, 'K'), - ), - rank = 10, - shortDesc = u"""Munk et al. [170]""", - longDesc = -u""" -[170] Munk, J; Pagsberg, P.; Ratajczak, E.; Sillensen, A. Chem. Phys. Lett. 1986, 132, 417. -Data derived from fitting to a complex mechanism. Excitation: electron beam, analysis: Vis-UV absorption. Pressure 1.0 atm - -H + isoC3H7 (+ M) --> C3H8 (+ M) (Rxn. 7) - -***NHP*** -Verified by Greg Magoon; I changed the DA uncertainty from (times/divide)1.25 to 0.3E+14, as reported in the paper -""", -) - -entry( - index = 431, - label = "H_rad;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (1.21e+14, 'cm^3/(mol*s)', '+|-', 4.82e+13), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (298, 'K'), - ), - rank = 5, - shortDesc = u"""Fahr et al. [171]""", - longDesc = -u""" -[171] Fahr, A.; Laufer, A.; Klein, R.; Braun, W. J. Phys. Chem. 1991, 95, 3218. -Absolute value measured directly. Excitation: flash photolysis, analysis : Vis-UV absorption. Pressure 0.13 atm. Original uncertainty 4.8E+13 - -H + C2H3 -> C2H4 (Rxn. VIIC) - -***NHP*** -Verified by Greg Magoon; note that the value in rateLibrary agrees with value reported in abstract, the value in Table III also includes contribution from Rxn. VIID, which apparently dominates at low pressures (p. 3222); DA uncertainty updated, as I have done elsewhere; also, for k, I calculate 1.2044E14 (which is very slightly different from 1.21 used here) -""", -) - -entry( - index = 432, - label = "H_rad;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (5.36e+14, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0.98, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1300, 'K'), - ), - rank = 5, - shortDesc = u"""Duran et al. [165]""", - longDesc = -u""" -[165] Duran, R. P.; Amorebieta, V. T.; Colussi, A. J. J. Phys. Chem. 1988, 92, 636. -Ab initio - -H + C2H3 --> C2H4 (Rxn. 13) - -NIST Record: http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:10 -Verified by Greg Magoon; RMG and NIST data seem to be the same; presumably, NIST fit is based off of data in Table 3, but the fit isn't quite right, especially at 1500 K ; using the 700 and 1300 table values, I get Ea=1.03 kcal/mol; using 1300 K value, I get A = 5.66E14 cm^3/mol-s; fit seems to be essentially indistinguishable from data at end points, and error is just under 10% at 1000 K...since the NIST fit has a slightly lower maximum error, I will just leave it the way it is; aside: 10^9.7 prefactor mentioned on p. 637 doesn't seem consistent with NIST data or paper data in Table III; this is presumably high-pressure limit since no pressure-dependence is indicated in the table -""", -) - -entry( - index = 433, - label = "H_rad;Ct_rad/Ct", - kinetics = ArrheniusEP( - A = (1.81e+14, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H + C2H --> C2H2 - -pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,4. - -Verified by Karma James - -NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) - -pg. 1218-1219: Discussion on evaluated data - -Recommended data (k_inf) based on reverse rate and equilibrium constant - -Fall-off and collisional efficiencies are available in reference -(although we do not store them in RMG_database) -MRH 28-Aug-2009 -""", -) - -entry( - index = 434, - label = "H_rad;Cb_rad", - kinetics = ArrheniusEP( - A = (2.2e+14, 'cm^3/(mol*s)', '+|-', 8e+13), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1200, 'K'), - ), - rank = 5, - shortDesc = u"""Davis et al. [172] Ackermann et al. [173] Emdee et al. [172b]""", - longDesc = -u""" -[172] Davis, S. G.; Wang, H.; Brezinsky K.; Law C. K. Symp. Int. Combust. Proc. 1996, 26, 1025. -(1000-1200K, excitation : thermal, pressure 1.0 atm) - -[173] Ackerman, L.; Hippler, H.; Pagsberg, P.; Reihs, C.; Troe, J. J. Phys. Chem. 1990, 94, 5247. -(300K, absolute value measured directly, excitation : flash photolysis, analysis : VIS-UV absorption, pressure 0.01-0.99 atm) - -[172b] Emdee, J. L., Brezinsky, K., and Glassman, I., J. Phys. Chem. 96:21512161 (1992) DOI: 10.1021/j100184a025 -H + phenyl --> benzene (R1 in [172]) (Reaction 1 in [172b]) -Verified by Greg Magoon -[172]: reported rate coefficient is for k_inf (see Table 1); temperature range considered is 1000-1200 K; this paper cites: Emdee, J. L., Brezinsky, K., and Glassman, I., J. Phys. Chem. 96:21512161 (1992) DOI: 10.1021/j100184a025 (included as 172b, above), which, in turn, references [173] (Troe) paper...conditions for this paper are 1100 K - 1200 K -[173]: this contains the uncertainty estimate (see Table 2); I updated the DA uncertainty as I have done elsewhere; this seems to be the actual raw value that was subsequently interpreted/used in the paper cited by Ref. 172; conditions are 300 K and 1 bar, so apparently, the paper cited by Ref. 172 and/or Ref. 172 itself has assumed that it is in high-pressure limit and that it is temperature independent -[172b]: see Table III -""", -) - -entry( - index = 435, - label = "H_rad;CO_pri_rad", - kinetics = ArrheniusEP( - A = (4.68e+10, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (-4.53, 'kcal/mol'), - Tmin = (1500, 'K'), - Tmax = (1900, 'K'), - ), - rank = 9, - shortDesc = u"""Tsuboi et al. [174]""", - longDesc = -u""" -[174] Tsuboi, T.; Katoh, M.; Kikuchi, S.; Hashimoto, K. Jpn J. Appl. Phys. 1981, 20, 985. -Data is estimated. Pressure 7.0 atm. - -H + HCO (+M) --> H2CO (+M) (Rxn -9) - -***NHP*** possible improvement for A (for rho = 1E-4): 6.61E10 -Verified by Greg Magoon; three A factors have been reported (for 3 different densities); the value currently used in the rateLibrary appears to come from the middle density: 5E-5 (mol/cm^3, I think);I have assumed that the 2nd two columns in Table II are for the reverse reaction reference for this value is apparently in Japanese (see *** note in Table 2); minor issue: I calculate -19/4.184 = -4.54 kcal/mol (vs. -4.53 in rateLibrary) -""", -) - -entry( - index = 436, - label = "H_rad;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.62e+14, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0.15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2100, 'K'), - ), - rank = 5, - shortDesc = u"""Cobos et al. [106]""", - longDesc = -u""" -[106] Cobos, C. J.; Troe, J. J. Chem. Phys. 1985, 83, 1010. -Transition State Theory - -H + OH --> H2O -""", -) - -entry( - index = 437, - label = "C_methyl;C_methyl", - kinetics = ArrheniusEP( - A = (8.26e+17, 'cm^3/(mol*s)'), - n = -1.4, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Pesa et al. [175]""", - longDesc = -u""" -[175] Pesa, M. ; Pilling, M. J.; Robertson, S. H.; Wardlaw. J. Phys. Chem. A 1998, 102, 8526. -Canonical Flexible Transition State Theory - -CH3 + CH3 --> C2H6 (Same as 438) (Rxn. R1) - -NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1998PES/PIL8526-8536:1 -Verified by Greg Magoon; NIST record has slightly different parameters than RMG (it doesn't seem like best-fit parameters are reported in the paper); paper values for k_inf with alpha = 1 appear in Tables 5/11 and values for alpha = 0.7 appear in Tables 6/12; NIST parameters agree within 10% of k_inf values in the paper with alpha = 1 A^-1 (Tables 11) (though in paper, they seem to suggest that alpha = 0.7 A^-1 (Table 6/12) matches experimental data better); I am assuming that their k is for the reaction, as written, so that no factor of two correction is needed; RMG parameters seem to agree with Table 5 values within 10% (agreement may not be quite as good as NIST fit, though it is not immediately obvious which fit is better without looking closer/doing calculations) -""", -) - -entry( - index = 438, - label = "C_methyl;C_methyl", - kinetics = ArrheniusEP( - A = (3.61e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [94] literature review.""", - longDesc = -u""" -[94] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Frank, P.; Hayman, G.; Just, T.; Kerr, J. A.; -Murrells, T.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -CH3 + CH3 --> C2H6 (Same as 437) - -pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. - -RMG data matches reference data for k(infinity). - -Verified by Karma James - -pg.980-983: Discussion on evaluated data - -CH3+CH3(+m) --> C2H6(+m): RMG stores the recommended high-pressure limit rate coefficient, - -k_inf. "The recommended values are based mainly on the extensive sets of data -from Refs. 4, 10, 11, and 14 up to 1000K ..." -MRH 31-Aug-2009 -""", -) - -entry( - index = 439, - label = "C_methyl;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (3.37e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [94] literature review.""", - longDesc = -u""" -[94] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Frank, P.; Hayman, G.; Just, T.; Kerr, J. A.; -Murrells, T.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -CH3 + C2H5 --> C3H8 - -pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. - -RMG data matches reference data for k(infinity). - -Verified by Karma James - -pg.991: Discussion on evaluated data - -CH3+C2H5(+m) --> C3H8(+m): RMG stores the recommended high-pressure limit rate coefficient, - -k_inf. "The recommended value for k_inf is a weighted average of earlier experiments -in agreement with SACM calculations following Ref.10. A temperature independent value -of k_inf is assumed until more definite experimental information is available." -MRH 31-Aug-2009 -""", -) - -entry( - index = 440, - label = "C_methyl;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (6.64e+14, 'cm^3/(mol*s)'), - n = -0.57, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (713, 'K'), - Tmax = (1800, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [176] RRK(M) extrapolation.""", - longDesc = -u""" -[176] Tsang, W. Combust. Flame 1989, 78, 71. -RRK(M) extrapolation. - -CH3 + iso-C3H7 --> iso-C4H10 - -Verified by Greg Magoon; high-pressure rate constants are reported here; -I don't immediately see an explicit temperature range for the polynomial fits, -but the domain of the graphs agrees pretty well with the range in the rateLibrary -(though the graphs seem to go slightly higher, to 2000 K); the abstract says -"from room to combustion temperatures", so if anything, the range specified in -the rateLibrary is probably too narrow; minor: I calculate 1.1E-9*6.022141E23=6.624E14, -but rateLibrary has slightly different value of 6.64E14 -""", -) - -entry( - index = 441, - label = "C_methyl;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (4.88e+15, 'cm^3/(mol*s)', '*|/', 2), - n = -1, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. - -CH3 + tert-C4H9 --> neo-C5H12 - -pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 44,16. -Verified by Karma James - -NOTE: Data entry was not consistent w/recommended value in reference (pg. 36) - -MRH computes A=4.88E+15, n=-1, E=0, dA=*2.0 (11Aug2009) - -MRH interprets data in reference as 2.7E-11*(300/T)^-1, NOT 2.7E-11*exp(300/T) - -NOTE: kinetics.nist.gov has 2.7E-11*exp(300/T) expression in database - -kinetics.nist.gov also has A/n/E from 2006 paper by Klippenstein et al.; -the new rate expression matches Klippenstein's value better across the valid T range -pg.36: Discussion on evaluated data - -Entry 44,16(b) - -MRH computed geometric mean of CH3+CH3-->adduct (1.68x10^-9 * T^-0.64) and tC4H9+tC4H9-->adduct - -(4x10^-12 * (300/T)^1.5) to obtain: 5.909x10^-9 * T^-1.07. Setting the temperature -exponent equal to one and multiplying by 1 (*300/300) results in: 1.970x10^-11 * (300/T) -which is somewhat in agreement with the value recommended by Tsang. -MRH 31-Aug-2009 -""", -) - -entry( - index = 442, - label = "C_methyl;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (7.23e+13, 'cm^3/(mol*s)', '+|-', 1.81e+13), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (298, 'K'), - ), - rank = 5, - shortDesc = u"""Fahr et al. [171]""", - longDesc = -u""" -[171] Fahr, A.; Laufer, A.; Klein, R.; Braun, W. J. Phys. Chem. 1991, 95, 3218. -Absolute value measured directly. Excitation: flash photolysis, analysis : Vis-UV absorption. Pressure 0.13 atm. Original Uncertainty 1.8E+13 - -CH3. + .HC=CH2 --> CH3HC=CH2 (Rxn. IIIC) - -***NHP*** -Verified by Greg Magoon; DA uncertainty updated, as I have done elsewhere -""", -) - -entry( - index = 443, - label = "C_methyl;Cb_rad", - kinetics = ArrheniusEP( - A = (1.38e+13, 'cm^3/(mol*s)', '+|-', 8e+11), - n = 0, - alpha = 0, - E0 = (0.046, 'kcal/mol', '+|-', 0.072), - Tmin = (300, 'K'), - Tmax = (980, 'K'), - ), - rank = 5, - shortDesc = u"""Tokmakov et al. [177]""", - longDesc = -u""" -[177] Tokmakov, I. V.; Park, J.; Gheyas, S. I.; Lin, M. C. J. Phys. Chem. A. 1999, 103, 3636. -Data Derived from detailed balance/reverse rate. Uncertainty 8.0E-2. - -CH3 + phenyl --> C6H5CH3 (Rxn. 2) (cf. #444, below) - -***NHP*** -Verified by Greg Magoon; 0.05 kcal barrier changed to 0.046 as reported in paper; uncertainties are in abstract; more precise values appear in Tables 3,4; however, note: in text on p. 3639, A factor uncertainty is expressed as additive on log scale...value is relatively small, so it probably doesn't make that much of a difference; DA uncertainty was added and DE0 uncertainty was refined -""", -) - -entry( - index = 444, - label = "C_methyl;Cb_rad", - kinetics = ArrheniusEP( - A = (1.39e+13, 'cm^3/(mol*s)', '+|-', 7e+11), - n = 0, - alpha = 0, - E0 = (0.03, 'kcal/mol', '+|-', 0.07), - Tmin = (424, 'K'), - Tmax = (972, 'K'), - ), - rank = 5, - shortDesc = u"""Park et al. [178]""", - longDesc = -u""" -[178] Park, J.; Cheyas, s. I.; Lin, M. C. Int. J. Chem. Kinet. 1999, 31, 645. -Absolute value measured directly. Excitation: flash photolysis, analysis : mass spectometry. Pressure 0.05 atm. Uncertainty 7.0E-02 - -CH3 + phenyl --> C6H5CH3 (Rxn. 4) (cf. #443, above) - -***NHP*** -Verified by Greg Magoon; values appear in Appendix A and (with uncertainty) on p. 649; total pressure around 3 torr (Table II); DA uncertainty was added and DE0 uncertainty was refined -""", -) - -entry( - index = 445, - label = "C_methyl;CO_pri_rad", - kinetics = ArrheniusEP( - A = (1.81e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH3 + HCO --> CH3CHO - -pg 1095, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 16,15. - -Verified by Karma James - -pg. 1167: Discussion on evaluated data - -Recommended data calculated using reverse rate and equilibrium constant - -Authors note that their RRKM calculations suggest that rxn is very close -to high-P limit at low temperatures. -MRH 28-Aug-2009 -""", -) - -entry( - index = 446, - label = "C_methyl;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (4.2e+13, 'cm^3/(mol*s)', '+|-', 8.4e+12), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (298, 'K'), - ), - rank = 9, - shortDesc = u"""Hassinen et al [179]""", - longDesc = -u""" -[179] Hassinen, E.; Kalliorinne, K; Koskikallio, J. Int. J. Chem. Kinet. 1990, 22, 741 -Data derived from fitting to a complex mechanism. Excitation : direct photolysis, analysis : GC. Pressure 96? and 99 kPa with He, 5.5 kPa and 25 kPa with CO2. - -CH3CO. + .CH3 --> (CH3)2CO (Rxn. 6) - -paper states reaction occurs close to high pressure limit (p. 742) -Verified by Greg Magoon; Note that the paper cites 4 other values for k6 from literature; perhaps uncertainty could be assigned based on these values; also, page 744 discusses "relatively large value of k6" potentially due to other reactions; p. 744: uncertainty estimated to be 20% -> I changed DA uncertainty from 0 to 8.4E+12 -""", -) - -entry( - index = 447, - label = "C_methyl;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (4.04e+15, 'cm^3/(mol*s)', '*|/', 1.5), - n = -0.8, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH3 + CH3CO --> (CH3)2CO - -pg 1103, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,16. - -Verified by Karma James - -NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) - -pg. 1232-1233: Discussion on evaluated data - -Recommended data computed using reverse rate constant (assuming pre-exponential factor - -of 5x10^16 s^-1) and equilibrium constant. -Fall-off curves and collisional efficiencies are reported (although we do not - -store them in RMG_database) -Rate coefficient expression given on pg. 1232 different from that reported in - -table on pg. 1103. Value in RMG and on kinetics.nist.gov agree with the -expression reported in table. -MRH 28-Aug-2009 -""", -) - -entry( - index = 448, - label = "C_methyl;O_pri_rad", - kinetics = ArrheniusEP( - A = (6.03e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [94] literature review.""", - longDesc = -u""" -[94] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Frank, P.; Hayman, G.; Just, T.; Kerr, J. A.; -Murrells, T.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -CH3 + .OH --> CH3OH - -pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. - -RMG data matches reference data for k(infinity). - -Verified by Karma James - -pg.933-934: Discussion of evaluated data - -OH+CH3(+m) --> CH3OH(+m): RMG stores the recommended high-pressure limit rate coefficient, - -k_inf. "The available database is still limited and more measurements are needed. -... The preferred k_inf is consistent with SACM estimates ..." -MRH 31-Aug-2009 -""", -) - -entry( - index = 449, - label = "C_methyl;O_rad/NonDe", - kinetics = ArrheniusEP( - A = (1.21e+13, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH3 + CH3O --> (CH3)2O - -pg 1104, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,16. - -Verified by Karma James - -pg. 1247: Discussion on evaluated data - -Recommended data from study by Gray, Shaw, and Thynne (1967). Expression was - -estimated from rates of CH3+CH3=C2H6 and CH3O+CH3O=CH3OOCH3. -MRH 28-Aug-2009 -""", -) - -entry( - index = 450, - label = "C_rad/H2/Cs;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (1.15e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1200, 'K'), - ), - rank = 9, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, T.; Kerr, -J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -.C2H5 + .C2H5 --> n-C4H10 - -pg.707: Discussion on evaluated data - -C2H5+C2H5 --> nC4H10: "The preferred rate coefficient is the mean of the results of - -Parkes and Quinn, Adachi et al., Demissy and Lesclaux, Pacey and Wimalasena, -Munk et al., Arthur, and Anastasi and Arthur which are all in substantial -agreement." -MRH 31-Aug-2009 -""", -) - -entry( - index = 451, - label = "C_rad/H2/Cs;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (1.15e+14, 'cm^3/(mol*s)', '*|/', 2), - n = -0.35, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -C2H5 + iso-C3H7 --> iso-C5H12 - -pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,17. - -Verified by Karma James - -pg. 937-938: Discussion on evaluated data - -Entry 42,17 (a): No data available at the time. The author obtains the recommended - -rate coefficient expression by using the geometric mean rule (using the rxn rates -of C2H5+C2H5-->adduct and i-C3H7+i-C3H7-->adduct). -MRH 30-Aug-2009 -""", -) - -entry( - index = 452, - label = "C_rad/H2/Cs;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (6.91e+14, 'cm^3/(mol*s)', '*|/', 2), - n = -0.75, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. -C2H5 + tert-C4H9 --> (CH3)3CCH2CH3 - -//DOES NOT MATCH! Reference: A = 9.6E+12, E0 = 0, n = -0.75, Database: A = 6.91E+14, E0 = 0, n = -0.75 - -//pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,17. - -//Verified by Karma James - -pg. 37 - -Data reported as kc = 1.6e-11 * (300/T)^0.75 - -When lumping the 1.6e-11 * 300^0.75, attain A=6.94e+14 -No experimental data, at the time - -Verified by MRH on 10Aug2009 - -pg.37: Discussion on evaluated data - -Entry 44,17(c): Recommended rate calculated by taking geometric mean of C2H5+C2H5-->adduct - -and tC4H9+tC4H9-->adduct rxns. -MRH 31-Aug-2009 -""", -) - -entry( - index = 453, - label = "C_rad/H2/Cs;CO_pri_rad", - kinetics = ArrheniusEP( - A = (1.81e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H5 + HCO --> C2H5CHO - -pg 1097, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,15. - -Verified by Karma James - -pg. 1179: Discussion on evaluated data - -Recommended data is based on the rate expression for CH3+CHO-->H3CCHO - -MRH 28-Aug-2009 -""", -) - -entry( - index = 454, - label = "C_rad/H2/Cs;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (3.12e+14, 'cm^3/(mol*s)', '*|/', 3), - n = -0.5, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H5 + CH3CO --> C2H5COCH3 - -pg 1103, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,17. - -Verified by Karma James - -pg. 1234: Discussion on evaluated data - -Recommended data is based on the rate expression for CH3+CH3CO-->(CH3)2CO - -MRH 28-Aug-2009 -""", -) - -entry( - index = 455, - label = "C_rad/H2/Cs;O_pri_rad", - kinetics = ArrheniusEP( - A = (7.7e+13, 'cm^3/(mol*s)', '+|-', 1e+13), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (400, 'K'), - ), - rank = 9, - shortDesc = u"""Fagerstrom et al. [180]""", - longDesc = -u""" -[180] Fagerstrom, K.; Lund, A.; Mahmoud, G.; Jodkowski, J. T.; Ratajczak, E. Chem. Phys. Lett. 1993, 208, 321 -Excitation : radiolysis, analysis : VIS-UV absorption. Pressure 0.25-0.99 bar SF6. Original Uncertainty 1.0E+13. - -C2H5 + OH (+M) --> C2H5OH (+M) (Rxn. 1a) - -Verified by Greg Magoon; value reported for k1a,Infinity (high-pressure) appears to be theoretical rather than experimentally based; value in paper is 7.7+/-1.0E13 (rateLibrary originally had 7.69E13 with uncertainty of *1.1, so I changed it to match paper values); there doesn't seem to be an experimental value for k1a, but k(1a+1b) is slightly lower (6.5E13); experimentally, they say no pressure dependence observed in studied pressure range (p. 326) -""", -) - -entry( - index = 456, - label = "C_rad/H/NonDeC;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (3.25e+14, 'cm^3/(mol*s)', '*|/', 2), - n = -0.7, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -Iso-C3H7 + iso-C3H7 --> (CH3)2CHCH(CH3)2 - -pg 895, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,42. - -//NOTE: For A value, Database value = 3.25E+14 and Reference value = 6.023E+12 - -Verified by Karma James - -MRH computes reference A value = 3.26E+14 (11Aug2009) - -pg. 946-947: Discussion on evaluated data - -Entry 42,42 (a): Multiple data available at low T. Author fit experimentally reported - -data to obtain recommended rate coefficient expression. Note: the author states -that more high-Temperature data points are necessary (to ensure a reasonable -fit at high-T). -MRH 30-Aug-2009 -""", -) - -entry( - index = 457, - label = "C_rad/H/NonDeC;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (4.12e+15, 'cm^3/(mol*s)', '*|/', 1.5), - n = -1.1, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. -Iso-C3H7 + tert-C4H9 --> 2,2,3-trimethyl-butane - -//DOES NOT MATCH! Reference: A = 7.83E+12, E0 = 0, n = -1.1, Database: A = 4.12E+15, E0 = 0, n = -1.1 - -//pg 8, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,42. - -//Verified by Karma James - -pg. 46 - -Data reported as kc = 1.3e-11 * (300/T)^1.1 - -When lumping the 1.3e-11 * 300^1.1, attain A=4.15e+15 -No experimental data, at the time - -Verified by MRH on 10Aug2009 - -Entry 44,42(c): Recommended rate computed using geometric mean of iC3H7+iC3H7-->adduct - -and tC4H9+tC4H9-->adduct rxns. -MRH 31-Aug-2009 -""", -) - -entry( - index = 458, - label = "C_rad/H/NonDeC;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (6.64e+13, 'cm^3/(mol*s)', '*|/', 2), - n = -0.35, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -Iso-C3H7 + CH3CO --> iso-C3H7COCH3 - -pg 895, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,22. - -//NOTE: For A value, Database value = 6.64E+13 and Reference value = 9.03E+12 - -Verified by Karma James - -MRH computes reference A value = 6.65E+13 (11Aug2009) - -pg. 943: Discussion on evaluated data - -Entry 42,22: No data available at the time. Author uses the geometrical mean rule - -(for the rxns i-C3H7+i-C3H7-->adduct and CH3CO+CH3CO-->adduct) to obtain -recommended rate coefficient expression -MRH 30-Aug-2009 -""", -) - -entry( - index = 459, - label = "C_rad/H/NonDeC;O_rad/NonDe", - kinetics = ArrheniusEP( - A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [91] literature review.""", - longDesc = -u""" -[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. -Iso-C3H7 + CH3O --> i-C3H7OCH3 - -pg 895, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,24. - -Verified by Karma James - -pg. 943: Discussion on evaluated data - -Entry 42,24 (b): No data available at the time. Author recommends rate coefficient - -based on CH3+CH3O-->adduct. -MRH 30-Aug-2009 -""", -) - -entry( - index = 460, - label = "C_rad/Cs3;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (1.24e+16, 'cm^3/(mol*s)', '*|/', 2), - n = -1.5, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. -Tert-C4H9 + tert- C4H9 --> (CH3)3CC(CH3)3 - -//DOES NOT MATCH! Reference: A = 2.4E+12, E0 = 0, n = -1.5, Database: A = 1.24E+16, E0 = 0, n = -1.5 - -//pg 8, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,44. - -//Verified by Karma James - -pg. 47 - -Data reported as ka = 4e-12 * (300/T)^1.5 - -When lumping the 4e-12 * 300^1.5, attain A=1.25e+16 -Recommended data taken from expression computed by Parkes, Quinn (1976) - -Verified by MRH on 10Aug2009 - -Entry 44,44(a) - -MRH 31-Aug-2009 -""", -) - -entry( - index = 461, - label = "C_rad/Cs3;CO_pri_rad", - kinetics = ArrheniusEP( - A = (1.21e+13, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. -Tert-C4H9 + HCO --> tert-C4H9CHO - -pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 44,15. - -Verified by Karma James - -pg.36: Discussion on evaluated data - -Entry 44,15(b): No data available at the time. Recommended rate coefficient is based - -on rate of rxn tC4H9+CH3-->adduct, but "slightly smaller" -MRH 31-Aug-2009 -""", -) - -entry( - index = 462, - label = "C_rad/Cs3;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (7.75e+14, 'cm^3/(mol*s)', '*|/', 2), - n = -0.75, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. -Tert-C4H9 + CH3CO --> tert-C4H9COCH3 - -//DOES NOT MATCH! Reference: A = 1.08E+13, E0 = 0, n = -0.75, Database: A = 7.75E+14, E0 = 0, n = -0.75 - -//pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,22. - -//Verified by Karma James - -pg. 42 - -Data reported as k = 1.8e-11 * (300/T)^0.75 - -When lumping the 1.8e-11 * 300^0.75, attain A=7.81e+14 -No experimental data, at the time - -Verified by MRH on 10Aug2009 - -Entry 44,22: Recommended rate coefficient computed using geometric mean rule of - -tC4H9+tC4H9-->adduct and CH3CO+CH3CO-->adduct rxns -MRH 31-Aug-2009 -""", -) - -entry( - index = 463, - label = "C_rad/Cs3;O_rad/NonDe", - kinetics = ArrheniusEP( - A = (9.04e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [92] literature review.""", - longDesc = -u""" -[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. -Tert-C4H9 + CH3O --> tert-C4H9OCH3 - -pg 8, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. - -Index of Reactions and Summary of Recommended Rate Expressions. No. 44,24. - -Verified by Karma James - -pg.42-43: Discussion on evaluated data - -Entry 44,24(b): Rate coefficient calculated using geometric mean rule of tC4H9+tC4H9-->adduct - -and CH3O+CH3O-->adduct rxns -MRH 31-Aug-2009 -""", -) - -entry( - index = 464, - label = "Cd_pri_rad;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (7.23e+13, 'cm^3/(mol*s)', '+|-', 1.2e+13), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (298, 'K'), - ), - rank = 9, - shortDesc = u"""Fahr et al. [171]""", - longDesc = -u""" -[171] Fahr, A.; Laufer, A.; Klein, R.; Braun, W. J. Phys. Chem. 1991, 95, 3218. -Absolute value measured directly. Excitation: flash photolysis, analysis : Vis-UV absorption. Original Uncertainty 1.2E+13. - -C2H3 + C2H3 --> (E)-CH2=CHCH=CH2 (Rxn. IIC) - -Verified by Greg Magoon; DA uncertainty updated, as I have done elsewhere; based on Eqs. 3, 6, it looks like a factor of two correction is not needed -""", -) - -entry( - index = 465, - label = "Cd_pri_rad;Ct_rad/Ct", - kinetics = ArrheniusEP( - A = (1e+14, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (700, 'K'), - Tmax = (1300, 'K'), - ), - rank = 5, - shortDesc = u"""Duran et al. [165]""", - longDesc = -u""" -[165] Duran, R. P.; Amorebieta, V. T.; Colussi, A. J. J. Phys. Chem. 1988, 92, 636. -Ab initio. Pressure 0.10-1.0 atm. - -C2H3 +.C2H --> CH2=CHC=CH (Rxn. 25) - -NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:4 -Verified by Greg Magoon; value confirmed from paper data in Table III; this is presumably high-pressure limit since no pressure-dependence is indicated in the table -""", -) - -entry( - index = 466, - label = "Cd_pri_rad;CO_pri_rad", - kinetics = ArrheniusEP( - A = (1.81e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H3 + HCO --> CH2=CHCHO - -pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,15. - -Verified by Karma James - -pg. 1199: Discussion on evaluated data - -Recommended data based on rate expression for CH3+HCO-->CH3CHO - -Authors note that rate expression will be in fall-off region at high temperatures -MRH 28-Aug-2009 -""", -) - -entry( - index = 467, - label = "Cb_rad;Cb_rad", - kinetics = ArrheniusEP( - A = (5.7e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (1100, 'K'), - Tmax = (1400, 'K'), - ), - rank = 5, - shortDesc = u"""Heckmann et al. [124]""", - longDesc = -u""" -[124] Heckmann, E.; Hippler, H.; Troe, J. Symp. Int. Combust. Proc.1996, 26, 543. -Absolute value measured directly. Excitation : thermal, analysis : Vis-UV absorption. - -Phenyl + Phenyl --> Biphenyl -""", -) - -entry( - index = 468, - label = "Cb_rad;Cb_rad", - kinetics = ArrheniusEP( - A = (1.39e+13, 'cm^3/(mol*s)', '+|-', 1.1e+12), - n = 0, - alpha = 0, - E0 = (0.11, 'kcal/mol', '+|-', 0.072), - Tmin = (300, 'K'), - Tmax = (500, 'K'), - ), - rank = 5, - shortDesc = u"""Park et al. [181]""", - longDesc = -u""" -[181] Park, J. ; Lin, M. C. J. Phys. Chem. A. 1997, 101, 14 -Absolute value measured directly. Excitation : flash photolysis, analysis : mass spectometry. Original Uncertainty 1.1E+12. - -phenyl + phenyl --> biphenyl (Reaction 1) - -***NHP*** -Verified by Greg Magoon: total pressure ~7 torr; DA uncertainty changed to additive, as reported in paper, and DE0 uncertainty was refined -""", -) - -entry( - index = 469, - label = "CO_pri_rad;CO_pri_rad", - kinetics = ArrheniusEP( - A = (1.51e+13, 'cm^3/(mol*s)', '+|-', 6.02e+12), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (298, 'K'), - ), - rank = 5, - shortDesc = u"""Stoeckel et al. [182]""", - longDesc = -u""" -[182] Stoeckel, F.; Schuh, M. D.; Goldstein, N.; Atkinson, G.H. Chem. Phys. 1985, 95, 135 -Absolute value measured directly. Excitation : flash photolysis, abalysis : VIS-UV absorption. Original uncertainty 1.2E+13. Pressure: 10 Torr (this is total pressure; see p. 141) - -HCO + HCO --> (CHO)2 - -***NHP*** -Verified by Greg Magoon: the existing k in the rateLibrary appeared to be off by a factor of two, since the paper uses d[HCO]/dt=-k*[HCO]^2; they report k=(5+/-2)*10^-11 molecules^-1*cm^3/s (references 9, 19, and 20 in this paper could have better data); I think in rateLibrary, we should have half of this (2.5 +/- 1), so I have changed the value in the rateLibrary accordingly (with 2nd opinion to confirm from MRH) -""", -) - -entry( - index = 470, - label = "CO_pri_rad;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (1.81e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -HCO + CH3CO --> CH3COCHO - -pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,15. - -Verified by Karma James - -pg. 1232: Discussion on evaluated data - -Recommended data is assigned a value of 3x10^-11 cm3/molecule*s (This appears to be - -the default value the authors assign for recombination rxns) -MRH 28-Aug-2009 -""", -) - -entry( - index = 471, - label = "CO_rad/NonDe;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (1.21e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH3CO + CH3CO --> (CH3CO)2 - -pg 1103, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,22. - -Verified by Karma James - -pg. 1234-1235: Discussion on evaluated data - -Recommended data is assigned based on 5 reported direct measurements of rate coefficient - -MRH 28-Aug-2009 -""", -) - -entry( - index = 472, - label = "O_pri_rad;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.57e+13, 'cm^3/(mol*s)', '+|-', 6.02e+12), - n = (0, '', '+|-', 0.5), - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (400, 'K'), - ), - rank = 9, - shortDesc = u"""DeMore et al. [183] literature review.""", - longDesc = -u""" -[183] DeMore, W. B.; Sander, S. P.; Golden, D. M.; Hampson, R. F.; Kurylo, M.J.; -Howard, C. J.; Ravishankara, A. R.; Kolb, C. E.; Molina, M .J. JPL publication 97-4 1997, 1. - -(Rate constant is high pressure limit, original uncertainty 6.0E+12) - -[97] Atkinson, R.; Baulch, D. L.; Cox, R. A.; Hampson, R. F., jr.; Kerr, J. A.; Rossi, M. J.; Troe, J. - -J. Phys. Chem. Ref. Data 1997, 26, 1329 - -OH + OH --> H2O2 - -Literature review: OH + OH (+m) --> H2OH - -pg.126: Recommended low-pressure and high-pressure limit rate coefficient - -pg.130 B2: Discussion on evaluated data. - -Authors recommend the fits by Zellner et al. in N2 and by Forster et al. -in 1-150kbar He scaled to N2. RMG stores the high-pressure limit (k_inf) -rate coefficient. -*** High-pressure rate coefficient. *** - -MRH 1-Sept-2009 -""", -) - -entry( - index = 473, - label = "O_rad/NonDe;O_rad/NonDe", - kinetics = ArrheniusEP( - A = (1.81e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH3O + CH3O --> CH3OOCH3 - -pg 1105, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,24. - -Verified by Karma James - -pg. 1251: Discussion on evaluated data (in theory) - -Online reference does not contain pg. 1251. The following discussion is based -on the information provided in the table on pg. 1105 -Entry 24,24 (b) - -MRH 28-Aug-2009 -""", -) - -entry( - index = 474, - label = "H_rad;Cs_rad", - kinetics = ArrheniusEP( - A = (5e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran's [8] estimation.""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation, based on half that recommended by Allara and Shaw [146] for H (rad) and R (rad) recombination reactions -""", -) - -entry( - index = 475, - label = "C_methyl;C_ter_rad", - kinetics = ArrheniusEP( - A = (1.63e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0.596, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran's [8] estimation.""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation, based on recommendations of Tsang [92] for CH3 + tC4H9 -""", -) - -entry( - index = 476, - label = "C_methyl;C_sec_rad", - kinetics = ArrheniusEP( - A = (6.8e+14, 'cm^3/(mol*s)'), - n = -0.68, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran's [8] estimation.""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation based on half Tsang's [91] recommendation for CH3 + iC3H7 -""", -) - -entry( - index = 477, - label = "C_pri_rad;C_sec_rad", - kinetics = ArrheniusEP( - A = (4.79e+14, 'cm^3/(mol*s)'), - n = -0.75, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran's [8] estimation.""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation for neoC5H11 + iC3H7, similar to tC4H9 + iC4H9 -""", -) - -entry( - index = 478, - label = "C_pri_rad;C_ter_rad", - kinetics = ArrheniusEP( - A = (3.59e+14, 'cm^3/(mol*s)'), - n = -0.75, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran's [8] estimation.""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimation based on Tsang's [92] reccomendation for tC4H9 Curran's estimation. About a factor of 2 slower than other - -values from literature for smaller alkyl, based upon the consideration that rate constants decrease with the increasing size of R radical. -""", -) - -entry( - index = 479, - label = "O_pri_rad;O_sec_rad", - kinetics = ArrheniusEP( - A = (2e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran's [159] estimation.""", - longDesc = -u""" -[159] Curran, H.J.; Pitz, W.J.; Westbrook, C.K.; Dagaut, P.; Boettner, J.-C.; Cathonnet, M. Int. J. Chem. Kinet. 1998, 30, 229. -Curran's estimation in DME modeling for ketohydroperoxide decomposition - -Apparently the number comes from estimate for reverse of Rxn. 337: HO2CH2OCHO -> .OCH2OCHO + .OH (2E13) (p. 234); reverse of Rxn. 191 (p. 238) would also be informative, but it doesn't seem to be disucussed in paper -Verified by Greg Magoon; it is not immediately clear whether this rate constant is for high pressure limit, but based on other references to high pressure limit in the paper, I suspect that it is a high pressure limit value - -*NHP = Not necessarily at high pressure limit -""", -) - -entry( - index = 480, - label = "O2_birad;H_rad", - kinetics = ArrheniusEP( - A = (4.395e+10, 'cm^3/(mol*s)'), - n = 1, - alpha = 0, - E0 = (0.45, 'kcal/mol'), - Tmin = (298, 'K'), - Tmax = (6000, 'K'), - ), - rank = 9, - shortDesc = u"""Duchovic et al. [142] RRK(M) extrapolation. Probably could do better.""", - longDesc = -u""" -[142] Duchovic,R.J; Pettigrew,J D; Welling B; Shipchandler,T. *J. Chem Phys.* **105**, 10367 (1996) http://dx.doi.org/10.1063/1.472992 - -RRK(M) extrapolation. H + O2 --> OH + O - -C.D.W. divided rate expression by 2, to get rate of addition per site. - -Values (4.395E+10 1.00 0 0.45) confirmed to fit table (divided by 2) -by rwest@mit.edu 7-Sep-2009 - -Agreement with experimental data from Cobos et al. -(C. J. Cobos, H. Hippler, and J. Troe, *J. Phys. Chem.* 89, 342, 1985) -was promising **at low pressures**, but -"Significant deviations are observed between theory and experiment as the -high-pressure limit is approached." - -E.g., at 298 K - - "However, the value of - the high-pressure limit rate coefficient at 298.15 K for the - termolecular process computed with TST, model I, and - model II does not agree with the estimated high-pressure - limit value of Cobos et al. at that temperature. TST, - model I, and model II agree with one another, predicting a - value of Log10(k)=-10.7 where the value of the limiting - high-pressure rate coefficient k=2E-11 cm3/molecule/s at 298.15 K, - while Cobos et al. estimate a value of Log10(k)=-10.12 - (that is, k=7.5E-11 cm3/molecule/s)" - -The calculations used the *ab initio* PES of Walch et al., which was the best available in 1991. -(63) Walch, S. P.; Rohlfing, C. M.; Melius, C. F.; Bauschlicher, C. W. J. Chem. Phys. 1988, 88, 6273. -(64) Walch, S. P.; Rohlfing, C. M. J. Chem. Phys. 1989, 91, 2373. -(67) Walch, S. P.; Duchovic, R. J. J. Chem. Phys. 1991, 94, 7068. - -Many extensions and improvements are suggested for future work, which may well -have happened since the paper was published in 1996. Revision of this rate is recommended. - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. -""", -) - -entry( - index = 480, - label = "SsJ-S2s;C_methyl", - kinetics = ArrheniusEP( - A = (3.94e+09, 'cm^3/(mol*s)'), - n = 1.25, - alpha = 0, - E0 = (-0.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte""", -) - -entry( - index = 481, - label = "O2_birad;H_rad", - kinetics = ArrheniusEP( - A = (8.15e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Cobos, C.J and Troe, J. [106] Transition state theory.""", - longDesc = -u""" -[106] Cobos,C.J.;Troe,J.J. Chem. Phys 1985, 83,1010. - -Transition state theory. H+O2 -->HO2 - -C.D.W. divided rate expression by 2, to get rate of addition per site - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. -""", -) - -entry( - index = 481, - label = "SsJ-Cs;SsJ-Cs", - kinetics = ArrheniusEP( - A = (1.06e+11, 'cm^3/(mol*s)'), - n = 1.21, - alpha = 0, - E0 = (-0.95, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte""", -) - -entry( - index = 482, - label = "C_rad/H2/S;H_rad", - kinetics = ArrheniusEP( - A = (5e+11, 'cm^3/(mol*s)'), - n = 0.65, - alpha = 0, - E0 = (-0.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte""", -) - -entry( - index = 482, - label = "O2_birad;C_methyl", - kinetics = ArrheniusEP( - A = (2.26e+12, 'cm^3/(mol*s)', '+|-', 4.2e+11), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K) (n-butyl not methyl)""", - longDesc = -u""" -We are using a primary R. radical as a methyl radical. The rate comes from n-butyl. - -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -In their study modelling iso-octane oxidation, Curran et al [8] chose to use the rate measured by Lenhardt et al [143] described below. - -[143] Lenhardt, T.M.; McDade, C.E.; Bayes, K.D.; *J. Chem. Phys.* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 - -Rates measurement of **n-butyl** + O2 at 300 K. High pressure limit from flash photolysis experiments. - -C.D.W. divided rate expression by 2, to get rate of addition rate per site, -giving (2.260.42)E12 cm3/mole/sec. - - Rate constants for the reaction of four different butyl radicals with molecular oxygen - have been measured **at room temperature**. The radicals were generated by flash photolysis - and their time decay was followed with a photoionization mass spectrometer. The radical - concentrations were kept low to avoid complications from radicalradical reactions. - Radical lifetimes were long, up to 50 msec, thus assuring that thermalized radicals were being studied. - - The rate constants, in units of 10E11 cm3/molecule/sec, are: - - * **n-butyl (0.750.14); (gives (2.260.42)E12 cm3/mole/sec when divided by 2 to get rate per site)** - * s-butyl (1.660.22); (gives (5.000.66)E12 cm3/mole/sec when divided by 2 to get rate per site) - * t-butyl (2.340.39); (gives (7.051.17)E12 cm3/mole/sec when divided by 2 to get rate per site) - * 3-hydroxy s-butyl (2.81.8). (gives (8.435.42)E12 cm3/mole/sec when divided by 2 to get rate per site) - - No pressure dependence of the rate constants was observed over the range 1 to 4 Torr. - -Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K -has been assigned although the rate was only measured at 300K. -rwest@mit.edu 7-Sep-2009 - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. -""", -) - -entry( - index = 483, - label = "SsJ-H;H_rad", - kinetics = ArrheniusEP( - A = (7.07e+12, 'cm^3/(mol*s)'), - n = 0.56, - alpha = 0, - E0 = (-0.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte""", -) - -entry( - index = 483, - label = "O2_birad;C_pri_rad", - kinetics = ArrheniusEP( - A = (2.26e+12, 'cm^3/(mol*s)', '+|-', 4.2e+11), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K)""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -In their study modelling iso-octane oxidation, Curran et al [8] chose to use the rate measured by Lenhardt et al [143] described below. - -[143] Lenhardt, T.M.; McDade, C.E.; Bayes, K.D.; *J. Chem. Phys.* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 - -Rates measurement of **n-butyl** + O2 at 300 K. High pressure limit from flash photolysis experiments. -C.D.W. divided rate expression by 2, to get rate of addition rate per site, -giving (2.260.42)E12 cm3/mole/sec. - - Rate constants for the reaction of four different butyl radicals with molecular oxygen - have been measured **at room temperature**. The radicals were generated by flash photolysis - and their time decay was followed with a photoionization mass spectrometer. The radical - concentrations were kept low to avoid complications from radicalradical reactions. - Radical lifetimes were long, up to 50 msec, thus assuring that thermalized radicals were being studied. - - The rate constants, in units of 10E11 cm3/molecule/sec, are: - - * n-butyl (0.750.14); (gives (2.260.42)E12 cm3/mole/sec when divided by 2 to get rate per site) - * s-butyl (1.660.22); (gives (5.000.66)E12 cm3/mole/sec when divided by 2 to get rate per site) - * t-butyl (2.340.39); (gives (7.051.17)E12 cm3/mole/sec when divided by 2 to get rate per site) - * 3-hydroxy s-butyl (2.81.8). (gives (8.435.42)E12 cm3/mole/sec when divided by 2 to get rate per site) - - No pressure dependence of the rate constants was observed over the range 1 to 4 Torr. - -Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K -has been assigned although the rate was only measured at 300K. - -rwest@mit.edu 7-Sep-2009 - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. -""", -) - -entry( - index = 484, - label = "SsJ-S2s;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (3.94e+09, 'cm^3/(mol*s)'), - n = 1.25, - alpha = 0, - E0 = (-0.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte""", -) - -entry( - index = 484, - label = "O2_birad;C_sec_rad", - kinetics = ArrheniusEP( - A = (3.77e+12, 'cm^3/(mol*s)', '+|-', 1e+12), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8]. (Estimated at 300K)""", - longDesc = -u""" -Lenhardt [143] measured (10.01.3)E12 cm3/mole/sec (at 300K, high pressure limit, from flash photolysis experiments.) -Atkinson [96], in their review, recommend 6.62E12 cm3/mole/sec. (according to Curran [8]). -Curran [8], in their modelling paper, refer to both these and chose and "intermediate" value of 7.54E12 cm3/mol/sec. - -Curran [8] is the rate adopted here, giving 3.77E+12 cm3/mole/sec when divided by two to give the rate of addition per site. -The uncertainty of 1E12 cm3/mole/sec was estimated from these values - - * [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X - * [96] Atkinson,R; Baulch,D. L.; Cox R.A.;Hampson,R.F.,Jr.;Kerr,J.A;Rossi,M.J.;Troe,J. *J Phys. Chem. Ref. Data* 1997,26,521. - * [143] Lenhardt,T.M.;McDade,C.E.;Bayes,K.D.; *J. Chem Phys* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 - -Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K -has been assigned although the rate was only measured/estimated at 300K. - -rwest@mit.edu 7-Sep-2009 - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. -""", -) - -entry( - index = 485, - label = "SsJ-Cs;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (8.94e+07, 'cm^3/(mol*s)'), - n = 1.54, - alpha = 0, - E0 = (-1.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte, calculated""", -) - -entry( - index = 485, - label = "O2_birad;C_ter_rad", - kinetics = ArrheniusEP( - A = (7.05e+12, 'cm^3/(mol*s)', '+|-', 1.17e+12), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K)""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -In their study modelling iso-octane oxidation, Curran et al [8] chose to use the rate measured by Lenhardt et al [143] described below. - -[143] Lenhardt, T.M.; McDade, C.E.; Bayes, K.D.; *J. Chem. Phys.* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 - -Rates measurement of **t-butyl** + O2 at 300 K. High pressure limit from flash photolysis experiments. -C.D.W. divided rate expression by 2, to get rate of addition rate per site, -giving (7.051.17)E12 cm3/mole/sec. - - Rate constants for the reaction of four different butyl radicals with molecular oxygen - have been measured **at room temperature**. The radicals were generated by flash photolysis - and their time decay was followed with a photoionization mass spectrometer. The radical - concentrations were kept low to avoid complications from radicalradical reactions. - Radical lifetimes were long, up to 50 msec, thus assuring that thermalized radicals were being studied. - - The rate constants, in units of 10E11 cm3/molecule/sec, are: - - * n-butyl (0.750.14); (gives (2.260.42)E12 cm3/mole/sec when divided by 2 to get rate per site) - * s-butyl (1.660.22); (gives (5.000.66)E12 cm3/mole/sec when divided by 2 to get rate per site) - * **t-butyl (2.340.39); (gives (7.051.17)E12 cm3/mole/sec when divided by 2 to get rate per site)** - * 3-hydroxy s-butyl (2.81.8). (gives (8.435.42)E12 cm3/mole/sec when divided by 2 to get rate per site) - - No pressure dependence of the rate constants was observed over the range 1 to 4 Torr. - -Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K -has been assigned although the rate was only measured at 300K. - -rwest@mit.edu 7-Sep-2009 - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. -""", -) - -entry( - index = 486, - label = "SsJ-Cs;C_methyl", - kinetics = ArrheniusEP( - A = (8.94e+07, 'cm^3/(mol*s)'), - n = 1.54, - alpha = 0, - E0 = (-1.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte, calculated""", -) - -entry( - index = 486, - label = "O2_birad;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (3e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Bozzelli et al. [144] RRKM extrapolation ( adjusted to match data).""", - longDesc = -u""" -[144] Bozzelli,J.W. J phys. Chem 1993, 97,4427. -RRKM extrapolation (adjusted to match data).O2 +CH = CH2CHOO. C.D.W. divided rate expression by 2, to get rate of addition per site - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. -""", -) - -entry( - index = 487, - label = "SsJ-Cs;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (8.94e+07, 'cm^3/(mol*s)'), - n = 1.54, - alpha = 0, - E0 = (-1.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte, calculated""", -) - -entry( - index = 488, - label = "O2_birad;Cb_rad", - kinetics = ArrheniusEP( - A = (3.015e+12, 'cm^3/(mol*s)', '*|/', 1.2), - n = 0, - alpha = 0, - E0 = (0.32, 'kcal/mol', '+|-', 0.13), - Tmin = (297, 'K'), - Tmax = (473, 'K'), - ), - rank = 5, - shortDesc = u"""Yu, T. and Lin, M.C. [145]""", - longDesc = -u""" -[145] Yu,T.; Lin, M.C.J. Am. Chem.Soc.1994,116,9571. -O2+ phenyl --> phenyl dioxy. Absolute value measured directly. Pressure 0.03-0.11 atm. Excitation: Flash photolysis, analysis: Vis- UV absorption. C.D.W. divided rate epxression by 2, to get rate of addition per site - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. -""", -) - -entry( - index = 489, - label = "O2_birad;CO_pri_rad", - kinetics = ArrheniusEP( - A = (3.5e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Bozzelli et al. [144] RRKM extrapolation.""", - longDesc = -u""" -[144] Bozzelli,J.W. J Phys. Chem. 1993, 97 , 4427. -RRKM extrapolation. O2 +HCO -->HC(O)O2. C.D.W. divided rate expression by 2, to get rate of addition per site - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. -""", -) - -entry( - index = 490, - label = "O2_birad;CO_rad/NonDe", - kinetics = ArrheniusEP( - A = (1.505e+12, 'cm^3/(mol*s)', '*|/', 3.16), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (300, 'K'), - ), - rank = 9, - shortDesc = u"""Atkinson et al [96] literature review.""", - longDesc = -u""" -[96] Atkinson,R; Baulch,D. L.; Cox R.A.;Hampson,R.F.,Jr.;Kerr,J.A;Rossi,M.J.;Troe,J.J Phys. Chem. Ref. Data 1997,26,521. -literature review. Rate constant is high pressure limit. O2+ CH3CO --> CH3C(O)OO C.D.W. divided rate expression by 2, to get rate of addition per site - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. -""", -) - -entry( - index = 491, - label = "SsJ-S2s;C_methyl", - kinetics = ArrheniusEP( - A = (6.44e+09, 'cm^3/(mol*s)'), - n = 1.19, - alpha = 0, - E0 = (0.51, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""A.G. Vandeputte""", -) - -entry( - index = 495, - label = "H_rad;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (2.92e+13, 'cm^3/(mol*s)'), - n = 0.18, - alpha = 0, - E0 = (0.124, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Harding et al. (2007HAR/KLI3789-3801), value devided by 2 to account for two addition sites""", -) - -entry( - index = 496, - label = "H_rad;C_rad/H/OneDeC", - kinetics = ArrheniusEP( - A = (2.92e+13, 'cm^3/(mol*s)'), - n = 0.18, - alpha = 0, - E0 = (0.124, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""Estimated by 495""", -) - -entry( - index = 497, - label = "H_rad;C_rad/OneDe", - kinetics = ArrheniusEP( - A = (2.92e+13, 'cm^3/(mol*s)'), - n = 0.18, - alpha = 0, - E0 = (0.124, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""Estimated by 495""", -) - -entry( - index = 498, - label = "H_rad;C_rad/TwoDe", - kinetics = ArrheniusEP( - A = (2.92e+13, 'cm^3/(mol*s)'), - n = 0.18, - alpha = 0, - E0 = (0.124, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""Estimated by 495""", -) - -entry( - index = 499, - label = "C_rad/H2/Cd;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (1.02e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (-0.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", -) - -entry( - index = 500, - label = "C_rad/H2/Cd;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (2.05e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (-0.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", -) - -entry( - index = 501, - label = "C_rad/H2/Cd;C_methyl", - kinetics = ArrheniusEP( - A = (1.02e+14, 'cm^3/(mol*s)'), - n = -0.32, - alpha = 0, - E0 = (-0.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", -) - -entry( - index = 502, - label = "C_rad/H2/Cd;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (1.15e+14, 'cm^3/(mol*s)'), - n = -0.35, - alpha = 0, - E0 = (-0.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", -) - -entry( - index = 503, - label = "C_rad/H2/Cd;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (7.24e+14, 'cm^3/(mol*s)'), - n = -0.75, - alpha = 0, - E0 = (-0.13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 9, - shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", -) - -entry( - index = 504, - label = "C_rad/H2/Cd;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (1.02e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (-0.26, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Better estimate then averaging out, Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", -) - -entry( - index = 505, - label = "Cd_allenic;Cd_allenic", - kinetics = ArrheniusEP( - A = (4.29e+09, 'cm^3/(mol*s)'), - n = 0.8, - alpha = 0, - E0 = (-1.03, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""2007GEO/MIL4259-4268""", - longDesc = -u""" -A. G. Vandeputte -Some estimated values for propyne recombination reactions -""", -) - -entry( - index = 506, - label = "Cd_allenic;C_methyl", - kinetics = ArrheniusEP( - A = (5e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""1987WU/KER6291""", - longDesc = -u""" -Estimated value, agrees with 1987WU/KER6291 -""", -) - -entry( - index = 507, - label = "Cd_allenic;H_rad", - kinetics = ArrheniusEP( - A = (1e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte estimated value""", -) - -entry( - index = 508, - label = "C_rad_cyclopentadiene;H_rad", - kinetics = ArrheniusEP( - A = (5e+14, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""From 2001 Roy IJCK high-P value""", -) - -entry( - index = 509, - label = "C_rad_cyclopentadiene;C_methyl", - kinetics = ArrheniusEP( - A = (8.34e+15, 'cm^3/(mol*s)'), - n = -0.7, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Sharma J. Phys. Chem. A 113 8871 - 8882 (2009)""", -) - -entry( - index = 510, - label = "C_rad_cyclopentadiene;C_rad_cyclopentadiene", - kinetics = ArrheniusEP( - A = (5e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte estimated value""", -) - -entry( - index = 511, - label = "H_rad;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (2e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte estimated value""", -) - -entry( - index = 600, - label = "N5dc-OdOs;O_rad", - kinetics = ArrheniusEP( - A = (3.5e+12, 'cm^3/(mol*s)'), - n = 0.24, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 1, - shortDesc = u"""Experimental, J. Hahn, K. Luther and J. Troe""", - longDesc = -u""" -J. Hahn, K. Luther and J. Troe -Experimental and theoretical study of the temperature and pressure dependences of the recombination reactions O + NO2 (+M) = NO2 (+M) and NO2 + NO3 (+M) = N2O5 (+M) -Phys. Chem. Chem. Phys., 2000, 2, 5098-5104 -DOI: 10.1039/B005756H - -NO2 + O < = > NO3 - -Also appears in the Nitrogen_Glarborg_Zhang_et_al library (index 712) -and in the Nitrogen_Glarborg_Gimenez_et_al library (index 936) - -The high-pressure limit kinetics was taken. Troe coefficients are: - kinetics = Troe( - arrheniusHigh = Arrhenius(A=(3.5e+12, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(1, 'K')), - arrheniusLow = Arrhenius(A=(2.5e+20, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), - alpha = 0.71, - T3 = (1e-30, 'K'), - T1 = (1700, 'K'), - T2 = (1e+30, 'K'), - efficiencies = {}, - ), -""", -) - -entry( - index = 601, - label = "N5dc-OdOs;O_pri_rad", - kinetics = ArrheniusEP( - A = (3e+13, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""J. Troe""", - longDesc = -u""" -J. Troe -Analysis of the temperature and pressure dependence of the reaction HO + NO2 + M = HONO2 + M -International Journal of Chemical Kinetics, Volume 33, Issue 12 December 2001 Pages 878-889 -DOI: 10.1002/kin.10019 - -NO2 + OH <=> HONO2; T range: 50 to 1400 K, P range: 10E-4 to 10E3 bar - -Also appears in the Nitrogen_Glarborg_Zhang_et_al library (index 713) -and in the Nitrogen_Glarborg_Gimenez_et_al library (index 937) - -The high-pressure limit kinetics was taken. Troe coefficients are: - kinetics = Troe( - arrheniusHigh = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - arrheniusLow = Arrhenius(A=(2.938e+25, 'cm^6/(mol^2*s)'), n=-3, Ea=(0, 'cal/mol'), T0=(1, 'K')), - alpha = 0.4, - T3 = (1e-30, 'K'), - T1 = (1e+30, 'K'), - T2 = (1e+30, 'K'), - efficiencies = {}, - ), -""", -) - -entry( - index = 3000, - label = "H_rad;SsJ-H", - kinetics = ArrheniusEP( - A = (5.77e+15, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0.43, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""GA Jonas x 3 for spinorbit""", -) - diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index d81d362799..0f5e1e5333 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -1,17 +1,17 @@ CH3NO2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 N u0 p0 c+1 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 O u0 p3 c-1 {2,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 O u0 p3 c-1 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p0 c+1 {1,S} {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} NO2-2 multiplicity 2 -1 N u0 p1 c0 {2,D} {3,S} -2 O u0 p2 c0 {1,D} -3 * O u1 p2 c0 {1,S} +1 * O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} O2 multiplicity 3 @@ -20,11 +20,11 @@ multiplicity 3 NHNH2 multiplicity 2 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 * N u1 p1 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 * N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} HSS multiplicity 2 @@ -40,47 +40,47 @@ multiplicity 2 4 H u0 p0 c0 {1,S} C6H6-2 -1 C u0 p0 c0 {2,T} {7,S} -2 C u0 p0 c0 {1,T} {6,S} -3 C u0 p0 c0 {4,D} {5,D} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 *2 C u0 p0 c0 {3,D} {6,S} {10,S} -6 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {3,D} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {6,S} C6H6-3 -1 C u0 p0 c0 {3,T} {7,S} -2 C u0 p0 c0 {4,T} {8,S} -3 C u0 p0 c0 {1,T} {5,S} -4 C u0 p0 c0 {2,T} {6,S} -5 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -6 *2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {11,S} +6 C u0 p0 c0 {4,T} {12,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} C3H7O2 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 O u0 p2 c0 {1,S} {5,S} -4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 O u1 p2 c0 {3,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {2,S} {4,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} C7H10 1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} @@ -110,30 +110,30 @@ multiplicity 2 C2H5O2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 O u0 p2 c0 {1,S} {4,S} -4 O u1 p2 c0 {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} H multiplicity 2 1 * H u1 p0 c0 C4H10 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} @@ -142,18 +142,18 @@ C4H10 CH3NH multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 * N u1 p1 c0 {1,S} {3,S} +1 * N u1 p1 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} NJCO multiplicity 2 -1 * N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} +1 O u0 p2 c0 {3,D} +2 * N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} OH multiplicity 2 @@ -162,12 +162,12 @@ multiplicity 2 CH3O2 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} C3H7 multiplicity 2 @@ -183,13 +183,13 @@ multiplicity 2 10 H u0 p0 c0 {3,S} C3H4 -1 C u0 p0 c0 {2,T} {4,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} C3H3 multiplicity 2 @@ -201,20 +201,20 @@ multiplicity 2 6 H u0 p0 c0 {3,S} NH2OOH -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u0 p2 c0 {2,S} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} C3H8 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} @@ -222,89 +222,89 @@ C3H8 11 H u0 p0 c0 {3,S} NCOH -1 N u0 p1 c0 {2,T} -2 C u0 p0 c0 {1,T} {3,S} -3 O u0 p2 c0 {2,S} {4,S} -4 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {1,S} NCOJ multiplicity 2 -1 N u0 p1 c0 {2,T} -2 C u0 p0 c0 {1,T} {3,S} -3 * O u1 p2 c0 {2,S} +1 * O u1 p2 c0 {3,S} +2 N u0 p1 c0 {3,T} +3 C u0 p0 c0 {1,S} {2,T} NO2 multiplicity 2 -1 * N u1 p0 c+1 {2,S} {3,D} -2 O u0 p3 c-1 {1,S} -3 O u0 p2 c0 {1,D} +1 O u0 p3 c-1 {3,S} +2 O u0 p2 c0 {3,D} +3 * N u1 p0 c+1 {1,S} {2,D} NO3 multiplicity 2 -1 N u0 p1 c0 {2,S} {3,D} -2 O u0 p2 c0 {1,S} {4,S} -3 O u0 p2 c0 {1,D} -4 O u1 p2 c0 {2,S} +1 O u0 p2 c0 {2,S} {4,S} +2 O u1 p2 c0 {1,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} N2O5 -1 N u0 p0 c+1 {3,S} {4,D} {5,S} -2 N u0 p0 c+1 {3,S} {6,D} {7,S} -3 O u0 p2 c0 {1,S} {2,S} -4 O u0 p2 c0 {1,D} -5 O u0 p3 c-1 {1,S} -6 O u0 p2 c0 {2,D} -7 O u0 p3 c-1 {2,S} +1 O u0 p2 c0 {6,S} {7,S} +2 O u0 p3 c-1 {6,S} +3 O u0 p3 c-1 {7,S} +4 O u0 p2 c0 {6,D} +5 O u0 p2 c0 {7,D} +6 N u0 p0 c+1 {1,S} {2,S} {4,D} +7 N u0 p0 c+1 {1,S} {3,S} {5,D} N2O4 -1 N u0 p0 c+1 {2,S} {3,S} {4,D} -2 N u0 p0 c+1 {1,S} {5,D} {6,S} -3 O u0 p3 c-1 {1,S} -4 O u0 p2 c0 {1,D} -5 O u0 p2 c0 {2,D} -6 O u0 p3 c-1 {2,S} +1 O u0 p3 c-1 {5,S} +2 O u0 p3 c-1 {6,S} +3 O u0 p2 c0 {5,D} +4 O u0 p2 c0 {6,D} +5 N u0 p0 c+1 {1,S} {3,D} {6,S} +6 N u0 p0 c+1 {2,S} {4,D} {5,S} CH3ONO -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 O u0 p2 c0 {1,S} {3,S} -3 N u0 p1 c0 {2,S} {4,D} -4 O u0 p2 c0 {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} C7H8-3 -1 C u0 p0 c0 {6,D} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {4,D} {11,S} -3 C u0 p0 c0 {2,S} {5,D} {12,S} -4 C u0 p0 c0 {2,D} {6,S} {10,S} -5 C u0 p0 c0 {3,D} {7,S} {13,S} -6 C u0 p0 c0 {1,D} {4,S} {7,S} -7 *1 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,D} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 C u0 p0 c0 {2,D} {14,S} {15,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {7,S} -15 *2 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} C7H8-2 -1 C u0 p0 c0 {2,B} {4,B} {9,S} -2 C u0 p0 c0 {1,B} {3,B} {10,S} +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} 3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {1,B} {6,B} {8,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} 5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {4,B} {5,B} {7,S} -7 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {4,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -15 *2 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} C9H8-3 1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} @@ -345,21 +345,21 @@ C9H8-2 17 H u0 p0 c0 {8,S} C7H8-4 -1 C u0 p0 c0 {6,D} {8,S} {9,S} -2 C u0 p0 c0 {4,D} {6,S} {10,S} -3 C u0 p0 c0 {5,D} {6,S} {11,S} -4 C u0 p0 c0 {2,D} {7,S} {12,S} -5 C u0 p0 c0 {3,D} {7,S} {13,S} -6 C u0 p0 c0 {1,D} {2,S} {3,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {2,S} {3,D} {12,S} +6 C u0 p0 c0 {2,S} {4,D} {13,S} +7 C u0 p0 c0 {2,D} {14,S} {15,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -15 *2 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} C6H7-3 multiplicity 2 @@ -413,16 +413,16 @@ C6H7-4 multiplicity 2 1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} 2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 C u0 p0 c0 {2,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {6,S} {13,S} -5 C u0 p0 c0 {3,D} {6,S} {11,S} -6 * C u1 p0 c0 {4,S} {5,S} {12,S} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {13,S} +5 * C u1 p0 c0 {4,S} {6,S} {12,S} +6 C u0 p0 c0 {3,D} {5,S} {11,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {4,S} C6H7-6 @@ -463,11 +463,11 @@ multiplicity 2 CH3O multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 * O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 * O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} C6H8 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} @@ -504,39 +504,39 @@ multiplicity 2 1-hydroxybutylO2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {3,S} {15,S} -6 O u0 p2 c0 {3,S} {16,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 O u1 p2 c0 {6,S} +1 O u0 p2 c0 {6,S} {16,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {1,S} {2,S} {4,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} C7H8 -1 C u0 p0 c0 {2,B} {3,B} {9,S} -2 C u0 p0 c0 {1,B} {5,B} {8,S} -3 C u0 p0 c0 {1,B} {4,B} {10,S} -4 C u0 p0 c0 {3,B} {6,B} {11,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 *1 C u0 p0 c0 {4,B} {5,B} {7,S} -7 *2 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {7,B} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {6,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {11,S} +7 C u0 p0 c0 {3,B} {5,B} {13,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} C6H7 multiplicity 2 @@ -555,18 +555,18 @@ multiplicity 2 13 H u0 p0 c0 {4,S} C6H6 -1 C u0 p0 c0 {3,D} {5,D} -2 C u0 p0 c0 {4,D} {6,D} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 *1 C u0 p0 c0 {1,D} {6,S} {11,S} -6 *2 C u0 p0 c0 {2,D} {5,S} {12,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *2 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} C6H5 multiplicity 2 @@ -591,89 +591,89 @@ N2H4 6 H u0 p0 c0 {2,S} HOONO -1 O u0 p2 c0 {2,S} {5,S} -2 O u0 p2 c0 {1,S} {3,S} -3 N u0 p1 c0 {2,S} {4,D} -4 O u0 p2 c0 {3,D} -5 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {4,D} +4 N u0 p1 c0 {1,S} {3,D} +5 H u0 p0 c0 {2,S} HNCO -1 N u0 p1 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} C4H6-2 -1 C u0 p0 c0 {3,D} {5,S} {6,S} -2 C u0 p0 c0 {4,D} {7,S} {8,S} -3 C u0 p0 c0 {1,D} {4,S} {9,S} -4 *1 C u0 p0 c0 {2,D} {3,S} {10,S} +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 *2 H u0 p0 c0 {4,S} - -C4H6-3 -1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} -10 *2 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H6-3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {2,S} NH2OO multiplicity 2 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} NO3-2 multiplicity 2 -1 N u0 p0 c+1 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 * O u1 p2 c0 {1,S} -4 O u0 p3 c-1 {1,S} +1 * O u1 p2 c0 {4,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} NO multiplicity 2 -1 * N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 * N u1 p1 c0 {1,D} 1-hydroxybutyl multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 * C u1 p0 c0 {3,S} {5,S} {13,S} -5 O u0 p2 c0 {4,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 * C u1 p0 c0 {1,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} C3H3O2-2 multiplicity 2 -1 O u1 p2 c0 {2,S} -2 *2 O u0 p2 c0 {1,S} {5,S} -3 C u0 p0 c0 {4,D} {5,D} -4 C u0 p0 c0 {3,D} {6,S} {7,S} -5 *1 C u0 p0 c0 {2,S} {3,D} {8,S} -6 H u0 p0 c0 {4,S} +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *1 C u0 p0 c0 {1,S} {5,D} {6,S} +4 C u0 p0 c0 {5,D} {7,S} {8,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} C6H8-6 1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} @@ -773,17 +773,17 @@ C6H8-3 CN multiplicity 2 -1 * C u1 p0 c0 {2,T} -2 N u0 p1 c0 {1,T} +1 N u0 p1 c0 {2,T} +2 * C u1 p0 c0 {1,T} C3H4-2 -1 C u0 p0 c0 {2,D} {3,D} -2 C u0 p0 c0 {1,D} {4,S} {5,S} -3 *1 C u0 p0 c0 {1,D} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 *2 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 *1 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {2,S} HSSH 1 S u0 p2 c0 {2,S} {3,S} @@ -793,17 +793,17 @@ HSSH HO2 multiplicity 2 -1 * O u1 p2 c0 {2,S} -2 O u0 p2 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {3,S} +2 * O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} NCNCN multiplicity 2 -1 N u0 p1 c0 {2,T} -2 C u0 p0 c0 {1,T} {3,S} -3 N u0 p1 c0 {2,S} {4,D} -4 C u0 p0 c0 {3,D} {5,D} -5 N u1 p1 c0 {4,D} +1 N u0 p1 c0 {4,S} {5,D} +2 N u1 p1 c0 {5,D} +3 N u0 p1 c0 {4,T} +4 C u0 p0 c0 {1,S} {3,T} +5 C u0 p0 c0 {1,D} {2,D} C10H9-4 multiplicity 2 @@ -997,37 +997,37 @@ multiplicity 2 C3H3O2 multiplicity 2 -1 O u1 p2 c0 {2,S} -2 *2 O u0 p2 c0 {1,S} {5,S} -3 C u0 p0 c0 {4,T} {6,S} -4 C u0 p0 c0 {3,T} {5,S} -5 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +1 *2 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {8,S} 6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {5,S} CH3NHNH2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 N u0 p1 c0 {1,S} {3,S} {7,S} -3 N u0 p1 c0 {2,S} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +1 N u0 p1 c0 {2,S} {3,S} {7,S} +2 N u0 p1 c0 {1,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} C4H5-2 multiplicity 2 -1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 * C u1 p0 c0 {1,S} {5,S} {6,S} -4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 * C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} C9H8 1 *2 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} @@ -1112,40 +1112,40 @@ multiplicity 3 C5H5 multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 C u0 p0 c0 {1,D} {3,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {5,S} {9,S} -5 * C u1 p0 c0 {1,S} {4,S} {10,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} +1 * C u1 p0 c0 {2,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {1,S} {4,D} {9,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} C4H5 multiplicity 2 -1 * C u1 p0 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 C u0 p0 c0 {4,D} {7,S} {8,S} -4 C u0 p0 c0 {1,S} {3,D} {9,S} -5 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 * C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} C4H6 -1 C u0 p0 c0 {2,D} {3,D} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,D} {4,S} {7,S} -4 *1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} NH2 multiplicity 2 @@ -1155,41 +1155,1219 @@ multiplicity 2 C7H7-2 multiplicity 2 -1 C u0 p0 c0 {7,D} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {6,D} {11,S} -3 C u0 p0 c0 {2,S} {4,D} {12,S} -4 C u0 p0 c0 {3,D} {5,S} {13,S} -5 * C u1 p0 c0 {4,S} {7,S} {14,S} -6 C u0 p0 c0 {2,D} {7,S} {10,S} -7 C u0 p0 c0 {1,D} {5,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} - -C7H7-3 -multiplicity 2 -1 C u0 p0 c0 {7,D} {8,S} {9,S} -2 * C u1 p0 c0 {3,S} {4,S} {12,S} -3 C u0 p0 c0 {2,S} {5,D} {11,S} -4 C u0 p0 c0 {2,S} {6,D} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {10,S} -6 C u0 p0 c0 {4,D} {7,S} {14,S} -7 C u0 p0 c0 {1,D} {5,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {7,D} +2 * C u1 p0 c0 {1,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 C u0 p0 c0 {1,D} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C7H7-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,D} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 * C u1 p0 c0 {5,S} {6,S} {10,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 C u0 p0 c0 {3,D} {4,S} {11,S} +7 C u0 p0 c0 {1,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} NCN multiplicity 3 -1 * N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 N u1 p1 c0 {2,D} +1 * N u1 p1 c0 {3,D} +2 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +H2 +1 *1 H u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +CH4 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H6-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *1 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 * C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C3H8-2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 * C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H4 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 * C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +C2H2 +1 C u0 p0 c0 {2,T} {4,S} +2 *2 C u0 p0 c0 {1,T} {3,S} +3 *1 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} + +C6H6-4 +1 C u0 p0 c0 {2,B} {3,B} {9,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 *2 C u0 p0 c0 {4,B} {5,B} {7,S} +7 *1 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +CHO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 * C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CH2O +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +H2O +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C2H6-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H8-3 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H10-2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 * C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C5H12 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C3H6 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C7H8-5 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {6,B} {7,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u0 p0 c0 {4,B} {5,B} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} + +C2H4O +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H3O +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 * C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H6O +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CH4O +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +C2H6O +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H10-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C5H12-2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} + +C6H14 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} + +C3H6O-2 +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C4H8O +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C2H6O-2 +1 *2 O u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C6H14-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C7H16 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} + +C5H10O +1 O u0 p2 c0 {6,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *2 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C4H10O +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C8H18 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} + +C5H10O-2 +1 O u0 p2 c0 {6,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,D} {2,S} {16,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +C6H12O +1 O u0 p2 c0 {7,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +C5H12O +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C4H6-4 +1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C3H4O +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +C12H10 +1 *1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {9,B} {16,S} +4 C u0 p0 c0 {1,B} {8,B} {17,S} +5 C u0 p0 c0 {2,B} {12,B} {21,S} +6 C u0 p0 c0 {2,B} {11,B} {22,S} +7 C u0 p0 c0 {8,B} {9,B} {15,S} +8 C u0 p0 c0 {4,B} {7,B} {13,S} +9 C u0 p0 c0 {3,B} {7,B} {14,S} +10 C u0 p0 c0 {11,B} {12,B} {20,S} +11 C u0 p0 c0 {6,B} {10,B} {18,S} +12 C u0 p0 c0 {5,B} {10,B} {19,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} + +C2H2O2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {1,D} {4,S} {5,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +C3H4O2 +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,D} {3,S} {5,S} +5 *1 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} + +C4H6O2 +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {6,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,D} {3,S} {6,S} +6 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +H2O2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2H6O2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH4O2 +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +HO2-2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} + +CH4S2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CH3S +multiplicity 2 +1 * S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H6S2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 S u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH3S-2 +multiplicity 2 +1 S u0 p2 c0 {2,S} {5,S} +2 * C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH4S +1 S u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH3O2-2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +H2S +1 *1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} + +C2H5O2-2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C4H10S2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {16,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} + +C3H7O2-2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H8S +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H9O2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C2H6S +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C2H3O2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C5H12S +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C6H5O2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {12,S} +5 C u0 p0 c0 {3,B} {8,B} {13,S} +6 C u0 p0 c0 {7,B} {8,B} {11,S} +7 C u0 p0 c0 {4,B} {6,B} {9,S} +8 C u0 p0 c0 {5,B} {6,B} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +CHO3 +multiplicity 2 +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 O u1 p2 c0 {1,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {5,S} +5 H u0 p0 c0 {4,S} + +C2H3O3 +multiplicity 2 +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 * C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H6-2 +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 *1 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 * C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H8 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *1 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C5H9 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 * C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H10 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *1 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C6H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 * C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H10 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 *1 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C6H10-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C5H10-2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C4H8-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C6H12 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {17,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C7H14 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {20,S} {21,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +C5H7 +multiplicity 2 +1 * C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C8H12 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {8,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 C u0 p0 c0 {3,D} {19,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +C4H6-5 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C5H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C10H10-6 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,D} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 C u0 p0 c0 {3,D} {8,S} {17,S} +8 C u0 p0 c0 {4,D} {7,S} {18,S} +9 C u0 p0 c0 {5,D} {10,S} {19,S} +10 C u0 p0 c0 {6,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C5H8 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 *1 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +HNO3 +1 *2 O u0 p2 c0 {4,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 *1 N u0 p0 c+1 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} + +H2S-2 +1 *2 S u0 p2 c0 {2,S} {3,S} +2 *1 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 4774f9b2fe..6137ee0f51 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -95,13 +95,13 @@ Pmax = (2.09e+07, 'Pa'), ), reference = Article( - authors = ["'Borrell, P.'", "'Cobos, C.J.'", "'Luther, K.'"], + authors = [""'Borrell, P.'"", ""'Cobos, C.J.'"", ""'Luther, K.'""], title = 'Falloff curve and specific rate constants for the reaction NO2 + NO2 N2O4', - journal = "'J. Phys. Chem.'", - volume = "'92'", - pages = """'4377-4384'""", - year = "'1988'", - url = "'http://kinetics.nist.gov/kinetics/Detail?id=1988BOR/COB4377-4384:1'", + journal = ""'J. Phys. Chem.'"", + volume = ""'92'"", + pages = ""'4377-4384'"", + year = ""'1988'"", + url = ""'http://kinetics.nist.gov/kinetics/Detail?id=1988BOR/COB4377-4384:1'"", ), referenceType = "experiment", rank = 10, @@ -129,13 +129,13 @@ Pmax = (33600, 'Pa'), ), reference = Article( - authors = ["'Ashmore, P.G.'", "'Burnett, M.G.'"], + authors = [""'Ashmore, P.G.'"", ""'Burnett, M.G.'""], title = 'Concurrent molecular and free radical mechanisms in the thermal decomposition of nitrogen dioxide', - journal = "'J. Chem. Soc. Faraday Trans. 2'", - volume = "'58'", - pages = """'253'""", - year = "'1962'", - url = "'http://kinetics.nist.gov/kinetics/Detail?id=1962ASH/BUR253:5'", + journal = ""'J. Chem. Soc. Faraday Trans. 2'"", + volume = ""'58'"", + pages = ""'253'"", + year = ""'1962'"", + url = ""'http://kinetics.nist.gov/kinetics/Detail?id=1962ASH/BUR253:5'"", ), referenceType = "experiment", rank = 10, @@ -164,12 +164,12 @@ Pmax = (9e+07, 'Pa'), ), reference = Article( - authors = ["'Hahn, J.'", "'Luther, K.'", "'Troe, J.'"], + authors = [""'Hahn, J.'"", ""'Luther, K.'"", ""'Troe, J.'""], title = 'Experimental and Theoretical Study of the Temperature and Pressure Dependences of the Recombination Reactions O+NO2(+M) = NO3(+M) and NO2+NO3(+M)=N2O5(+M)', - journal = "'Phys. Chem. Chem. Phys.'", - pages = """'5098-5104'""", - year = "'2000'", - url = "'http://kinetics.nist.gov/kinetics/Detail?id=2000HAH/LUT5098-5104:4'", + journal = ""'Phys. Chem. Chem. Phys.'"", + pages = ""'5098-5104'"", + year = ""'2000'"", + url = ""'http://kinetics.nist.gov/kinetics/Detail?id=2000HAH/LUT5098-5104:4'"", ), referenceType = "experiment", rank = 10, @@ -317,12 +317,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -343,12 +343,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -369,12 +369,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -395,12 +395,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -421,12 +421,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -447,12 +447,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = "'The Journal of Physical Chemistry A'", - volume = "'121 (48)'", - pages = """'9191-9200'""", - year = "'2017'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'121 (48)'"", + pages = ""'9191-9200'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -946,12 +946,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Hahn, D. K.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + authors = [""'Hahn, D. K.'"", ""'Klippenstein, S. J.'"", ""'Miller, J. A.'""], title = 'A theoretical analysis of the reaction between propargyl and molecular oxygen', - journal = "'Faraday Discussions'", - volume = "'119 (0)'", - pages = """'79-100'""", - year = "'2002'", + journal = ""'Faraday Discussions'"", + volume = ""'119 (0)'"", + pages = ""'79-100'"", + year = ""'2002'"", ), referenceType = "theory", rank = 5, @@ -972,12 +972,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Hahn, D. K.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + authors = [""'Hahn, D. K.'"", ""'Klippenstein, S. J.'"", ""'Miller, J. A.'""], title = 'A theoretical analysis of the reaction between propargyl and molecular oxygen', - journal = "'Faraday Discussions'", - volume = "'119 (0)'", - pages = """'79-100'""", - year = "'2002'", + journal = ""'Faraday Discussions'"", + volume = ""'119 (0)'"", + pages = ""'79-100'"", + year = ""'2002'"", ), referenceType = "theory", rank = 5, @@ -998,12 +998,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Harding, L. B.'", "'Klippenstein, S. J.'", "'Georgievskii, Y.'"], + authors = [""'Harding, L. B.'"", ""'Klippenstein, S. J.'"", ""'Georgievskii, Y.'""], title = 'On the Combination Reactions of Hydrogen Atoms with Resonance-Stabilized Hydrocarbon Radicals', - journal = "'The Journal of Physical Chemistry A'", - volume = "'111 (19)'", - pages = """'3789-3801'""", - year = "'2007'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'111 (19)'"", + pages = ""'3789-3801'"", + year = ""'2007'"", ), referenceType = "theory", rank = 9, @@ -1024,12 +1024,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Harding, L. B.'", "'Klippenstein, S. J.'", "'Georgievskii, Y.'"], + authors = [""'Harding, L. B.'"", ""'Klippenstein, S. J.'"", ""'Georgievskii, Y.'""], title = 'On the Combination Reactions of Hydrogen Atoms with Resonance-Stabilized Hydrocarbon Radicals', - journal = "'The Journal of Physical Chemistry A'", - volume = "'111 (19)'", - pages = """'3789-3801'""", - year = "'2007'", + journal = ""'The Journal of Physical Chemistry A'"", + volume = ""'111 (19)'"", + pages = ""'3789-3801'"", + year = ""'2007'"", ), referenceType = "theory", rank = 9, @@ -1050,12 +1050,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Georgievskii, Y.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + authors = [""'Georgievskii, Y.'"", ""'Miller, J. A.'"", ""'Klippenstein, S. J.'""], title = 'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'9 (31)'", - pages = """'4259-4268'""", - year = "'2007'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'9 (31)'"", + pages = ""'4259-4268'"", + year = ""'2007'"", ), referenceType = "theory", rank = 9, @@ -1076,12 +1076,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Georgievskii, Y.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + authors = [""'Georgievskii, Y.'"", ""'Miller, J. A.'"", ""'Klippenstein, S. J.'""], title = 'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'9 (31)'", - pages = """'4259-4268'""", - year = "'2007'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'9 (31)'"", + pages = ""'4259-4268'"", + year = ""'2007'"", ), referenceType = "theory", rank = 9, @@ -1102,12 +1102,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Georgievskii, Y.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + authors = [""'Georgievskii, Y.'"", ""'Miller, J. A.'"", ""'Klippenstein, S. J.'""], title = 'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', - journal = "'Physical Chemistry Chemical Physics'", - volume = "'9 (31)'", - pages = """'4259-4268'""", - year = "'2007'", + journal = ""'Physical Chemistry Chemical Physics'"", + volume = ""'9 (31)'"", + pages = ""'4259-4268'"", + year = ""'2007'"", ), referenceType = "theory", rank = 9, @@ -1128,12 +1128,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Huang, C.'", "'Yang, B.'", "'Zhang, F.'"], + authors = [""'Huang, C.'"", ""'Yang, B.'"", ""'Zhang, F.'""], title = 'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', - journal = "'Combustion and Flame'", - volume = "'184'", - pages = """'167-175'""", - year = "'2017'", + journal = ""'Combustion and Flame'"", + volume = ""'184'"", + pages = ""'167-175'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -1154,12 +1154,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Huang, C.'", "'Yang, B.'", "'Zhang, F.'"], + authors = [""'Huang, C.'"", ""'Yang, B.'"", ""'Zhang, F.'""], title = 'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', - journal = "'Combustion and Flame'", - volume = "'184'", - pages = """'167-175'""", - year = "'2017'", + journal = ""'Combustion and Flame'"", + volume = ""'184'"", + pages = ""'167-175'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -1180,12 +1180,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Huang, C.'", "'Yang, B.'", "'Zhang, F.'"], + authors = [""'Huang, C.'"", ""'Yang, B.'"", ""'Zhang, F.'""], title = 'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', - journal = "'Combustion and Flame'", - volume = "'184'", - pages = """'167-175'""", - year = "'2017'", + journal = ""'Combustion and Flame'"", + volume = ""'184'"", + pages = ""'167-175'"", + year = ""'2017'"", ), referenceType = "theory", rank = 4, @@ -1206,12 +1206,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Klippenstein, S. J.'", "'Harding, L. B.'", "'Georgievskii, Y.'"], + authors = [""'Klippenstein, S. J.'"", ""'Harding, L. B.'"", ""'Georgievskii, Y.'""], title = 'On the formation and decomposition of C7H8', - journal = "'Proceedings of the Combustion Institute'", - volume = "'31 (1)'", - pages = """'221-229'""", - year = "'2007'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'31 (1)'"", + pages = ""'221-229'"", + year = ""'2007'"", ), referenceType = "theory", rank = 5, @@ -1232,12 +1232,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Klippenstein, S. J.'", "'Harding, L. B.'", "'Georgievskii, Y.'"], + authors = [""'Klippenstein, S. J.'"", ""'Harding, L. B.'"", ""'Georgievskii, Y.'""], title = 'On the formation and decomposition of C7H8', - journal = "'Proceedings of the Combustion Institute'", - volume = "'31 (1)'", - pages = """'221-229'""", - year = "'2007'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'31 (1)'"", + pages = ""'221-229'"", + year = ""'2007'"", ), referenceType = "theory", rank = 5, @@ -1258,12 +1258,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Klippenstein, S. J.'", "'Harding, L. B.'", "'Georgievskii, Y.'"], + authors = [""'Klippenstein, S. J.'"", ""'Harding, L. B.'"", ""'Georgievskii, Y.'""], title = 'On the formation and decomposition of C7H8', - journal = "'Proceedings of the Combustion Institute'", - volume = "'31 (1)'", - pages = """'221-229'""", - year = "'2007'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'31 (1)'"", + pages = ""'221-229'"", + year = ""'2007'"", ), referenceType = "theory", rank = 5, @@ -1284,12 +1284,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["'Klippenstein, S. J.'", "'Harding, L. B.'", "'Georgievskii, Y.'"], + authors = [""'Klippenstein, S. J.'"", ""'Harding, L. B.'"", ""'Georgievskii, Y.'""], title = 'On the formation and decomposition of C7H8', - journal = "'Proceedings of the Combustion Institute'", - volume = "'31 (1)'", - pages = """'221-229'""", - year = "'2007'", + journal = ""'Proceedings of the Combustion Institute'"", + volume = ""'31 (1)'"", + pages = ""'221-229'"", + year = ""'2007'"", ), referenceType = "theory", rank = 5, @@ -1299,3 +1299,2539 @@ """, ) +entry( + index = 55, + label = "H + H <=> H2", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = +u""" +Converted to training reaction from rate rule: Y_rad;Y_rad +""", +) + +entry( + index = 56, + label = "H + H <=> H2", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (5.45e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (278, 'K'), + Tmax = (372, 'K'), + ), + rank = 11, + shortDesc = u"""Dingle et al. [167]""", + longDesc = +u""" +[167] Dingle, J.R.; Le Roy, D.J.; J. Chem. Phys. 1950, 18, 1632. + +Absolute value measured directly. Excitation: thermal. H + H --> H2 Bath gas: C2H2 + +NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1950DIN/LER1632-1637:1 +***high probability of inaccuracy*** +Checked by Greg Magoon; I suspect the parameters in the paper come from a different reaction (maybe H + C2H2 -> products?); (even if it was the correct reaction, the parameters used by NIST and RMG appear to be based off of values from the abstract, but p. 1637 seems to suggest that it may be more complicated, perhaps a collision theory-type form as alluded to in the abstract...p. 1637 states "In calculating E1 allowance was made for the term T^1/2 appearing in the frequency factor.";if this is the case, then the NIST record is inaccurate; almost all the other papers in NIST database report 3rd order rate constant, which is proportional to [M]; the best assessment I have found is Stace and Murrell, IJCK, v. 10, p. 197-212, which seems to suggest bimolecular rate constant of at least ~10^14 at high pressure (over 3 orders of magnitude higher than this value); this paper and Troe, Ann. Rev. Phys. Chem. 1978. 29: 223-250. make reference to "diffusion" limitations at very high pressure; another (relatively minor) consideration is that we will probably want to divide the reported rate coefficient by 2 to correctly account for stoichiometry + +Converted to training reaction from rate rule: H_rad;H_rad +""", +) + +entry( + index = 57, + label = "H + CH3 <=> CH4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.93e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (1.12968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""Takahashi et al. [168] Transition state theory.""", + longDesc = +u""" +[168] Takahashi, J.; Momose, T.; Shida, T. Bull. Chem. Soc. Jpn. 1994, 67, 74. + +H + CH3 --> CH4 + +CVTST calculation +NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1994TAK/MOM74-85:2 +Verified by Greg Magoon: RMG value agrees with NIST record, and the points in the NIST record agree with the values in Table 3 in the paper within 10%; note that a 3000K data point is also available in the paper, but doesn't seem to be considered in the NIST fit; also, note that a lot of other data for this reaction is available on the NIST site and in the paper + +Converted to training reaction from rate rule: H_rad;C_methyl +""", +) + +entry( + index = 58, + label = "H + C2H5 <=> C2H6-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)', '+|-', 1e+13), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 11, + shortDesc = u"""Sillensen et al [169]""", + longDesc = +u""" +[169] Sillesen , A.; Ratajczak, E.; Pagsberg, P. Chem. Phys. Lett. 1993, 201, 171. +Data derived from fitting to a complex mechanism. Excitation: radiolysis, analysis: IR absroption. Pressure 0.10 bar + +H + C2H5 (+ M) --> C2H6 (+ M) (Rxn. 2b) + +***NHP*** +Verified by Greg Magoon; I changed the DA uncertainty from (times/divide)1.1 to (+/-)1E13, as this is what the abstract reports (also, Table 3 mentions uncertainties in the range of 10%-20%) + +Converted to training reaction from rate rule: H_rad;C_rad/H2/Cs +""", +) + +entry( + index = 59, + label = "H + C3H7-2 <=> C3H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)', '*|/', 3.16), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 10, + shortDesc = u"""Warnatz [134] literature review.""", + longDesc = +u""" +[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. + +Converted to training reaction from rate rule: H_rad;C_rad/H/NonDeC +""", +) + +entry( + index = 60, + label = "H + C2H3 <=> C2H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+14, 'cm^3/(mol*s)', '+|-', 4.82e+13), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 6, + shortDesc = u"""Fahr et al. [171]""", + longDesc = +u""" +[171] Fahr, A.; Laufer, A.; Klein, R.; Braun, W. J. Phys. Chem. 1991, 95, 3218. +Absolute value measured directly. Excitation: flash photolysis, analysis : Vis-UV absorption. Pressure 0.13 atm. Original uncertainty 4.8E+13 + +H + C2H3 -> C2H4 (Rxn. VIIC) + +***NHP*** +Verified by Greg Magoon; note that the value in rateLibrary agrees with value reported in abstract, the value in Table III also includes contribution from Rxn. VIID, which apparently dominates at low pressures (p. 3222); DA uncertainty updated, as I have done elsewhere; also, for k, I calculate 1.2044E14 (which is very slightly different from 1.21 used here) + +Converted to training reaction from rate rule: H_rad;Cd_pri_rad +""", +) + +entry( + index = 61, + label = "H + C2H <=> C2H2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.81e+14, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +H + C2H --> C2H2 + +pg 1101, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 21,4. + +Verified by Karma James + +NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) + +pg. 1218-1219: Discussion on evaluated data + +Recommended data (k_inf) based on reverse rate and equilibrium constant + +Fall-off and collisional efficiencies are available in reference +(although we do not store them in RMG_database) +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: H_rad;Ct_rad/Ct +""", +) + +entry( + index = 62, + label = "H + C6H5 <=> C6H6-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.2e+14, 'cm^3/(mol*s)', '+|-', 8e+13), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1200, 'K'), + ), + rank = 6, + shortDesc = u"""Davis et al. [172] Ackermann et al. [173] Emdee et al. [172b]""", + longDesc = +u""" +[172] Davis, S. G.; Wang, H.; Brezinsky K.; Law C. K. Symp. Int. Combust. Proc. 1996, 26, 1025. +(1000-1200K, excitation : thermal, pressure 1.0 atm) + +[173] Ackerman, L.; Hippler, H.; Pagsberg, P.; Reihs, C.; Troe, J. J. Phys. Chem. 1990, 94, 5247. +(300K, absolute value measured directly, excitation : flash photolysis, analysis : VIS-UV absorption, pressure 0.01-0.99 atm) + +[172b] Emdee, J. L., Brezinsky, K., and Glassman, I., J. Phys. Chem. 96:21512161 (1992) DOI: 10.1021/j100184a025 +H + phenyl --> benzene (R1 in [172]) (Reaction 1 in [172b]) +Verified by Greg Magoon +[172]: reported rate coefficient is for k_inf (see Table 1); temperature range considered is 1000-1200 K; this paper cites: Emdee, J. L., Brezinsky, K., and Glassman, I., J. Phys. Chem. 96:21512161 (1992) DOI: 10.1021/j100184a025 (included as 172b, above), which, in turn, references [173] (Troe) paper...conditions for this paper are 1100 K - 1200 K +[173]: this contains the uncertainty estimate (see Table 2); I updated the DA uncertainty as I have done elsewhere; this seems to be the actual raw value that was subsequently interpreted/used in the paper cited by Ref. 172; conditions are 300 K and 1 bar, so apparently, the paper cited by Ref. 172 and/or Ref. 172 itself has assumed that it is in high-pressure limit and that it is temperature independent +[172b]: see Table III + +Converted to training reaction from rate rule: H_rad;Cb_rad +""", +) + +entry( + index = 63, + label = "H + CHO <=> CH2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.68e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (-18.9535, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (1500, 'K'), + Tmax = (1900, 'K'), + ), + rank = 10, + shortDesc = u"""Tsuboi et al. [174]""", + longDesc = +u""" +[174] Tsuboi, T.; Katoh, M.; Kikuchi, S.; Hashimoto, K. Jpn J. Appl. Phys. 1981, 20, 985. +Data is estimated. Pressure 7.0 atm. + +H + HCO (+M) --> H2CO (+M) (Rxn -9) + +***NHP*** possible improvement for A (for rho = 1E-4): 6.61E10 +Verified by Greg Magoon; three A factors have been reported (for 3 different densities); the value currently used in the rateLibrary appears to come from the middle density: 5E-5 (mol/cm^3, I think);I have assumed that the 2nd two columns in Table II are for the reverse reaction reference for this value is apparently in Japanese (see *** note in Table 2); minor issue: I calculate -19/4.184 = -4.54 kcal/mol (vs. -4.53 in rateLibrary) + +Converted to training reaction from rate rule: H_rad;CO_pri_rad +""", +) + +entry( + index = 64, + label = "H + OH <=> H2O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.62e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0.6276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2100, 'K'), + ), + rank = 6, + shortDesc = u"""Cobos et al. [106]""", + longDesc = +u""" +[106] Cobos, C. J.; Troe, J. J. Chem. Phys. 1985, 83, 1010. +Transition State Theory + +H + OH --> H2O + +Converted to training reaction from rate rule: H_rad;O_pri_rad +""", +) + +entry( + index = 65, + label = "CH3 + CH3 <=> C2H6-3", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (4.13e+17, 'cm^3/(mol*s)'), + n = -1.4, + Ea = (4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""Pesa et al. [175]""", + longDesc = +u""" +[175] Pesa, M. ; Pilling, M. J.; Robertson, S. H.; Wardlaw. J. Phys. Chem. A 1998, 102, 8526. +Canonical Flexible Transition State Theory + +CH3 + CH3 --> C2H6 (Same as 438) (Rxn. R1) + +NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1998PES/PIL8526-8536:1 +Verified by Greg Magoon; NIST record has slightly different parameters than RMG (it doesn't seem like best-fit parameters are reported in the paper); paper values for k_inf with alpha = 1 appear in Tables 5/11 and values for alpha = 0.7 appear in Tables 6/12; NIST parameters agree within 10% of k_inf values in the paper with alpha = 1 A^-1 (Tables 11) (though in paper, they seem to suggest that alpha = 0.7 A^-1 (Table 6/12) matches experimental data better); I am assuming that their k is for the reaction, as written, so that no factor of two correction is needed; RMG parameters seem to agree with Table 5 values within 10% (agreement may not be quite as good as NIST fit, though it is not immediately obvious which fit is better without looking closer/doing calculations) + +Converted to training reaction from rate rule: C_methyl;C_methyl +""", +) + +entry( + index = 66, + label = "CH3 + C2H5 <=> C3H8-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.37e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [94] literature review.""", + longDesc = +u""" +[94] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Frank, P.; Hayman, G.; Just, T.; Kerr, J. A.; +Murrells, T.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +CH3 + C2H5 --> C3H8 + +pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. + +RMG data matches reference data for k(infinity). + +Verified by Karma James + +pg.991: Discussion on evaluated data + +CH3+C2H5(+m) --> C3H8(+m): RMG stores the recommended high-pressure limit rate coefficient, + +k_inf. "The recommended value for k_inf is a weighted average of earlier experiments +in agreement with SACM calculations following Ref.10. A temperature independent value +of k_inf is assumed until more definite experimental information is available." +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_methyl;C_rad/H2/Cs +""", +) + +entry( + index = 67, + label = "CH3 + C3H7-2 <=> C4H10-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.64e+14, 'cm^3/(mol*s)'), + n = -0.57, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (713, 'K'), + Tmax = (1800, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [176] RRK(M) extrapolation.""", + longDesc = +u""" +[176] Tsang, W. Combust. Flame 1989, 78, 71. +RRK(M) extrapolation. + +CH3 + iso-C3H7 --> iso-C4H10 + +Verified by Greg Magoon; high-pressure rate constants are reported here; +I don't immediately see an explicit temperature range for the polynomial fits, +but the domain of the graphs agrees pretty well with the range in the rateLibrary +(though the graphs seem to go slightly higher, to 2000 K); the abstract says +"from room to combustion temperatures", so if anything, the range specified in +the rateLibrary is probably too narrow; minor: I calculate 1.1E-9*6.022141E23=6.624E14, +but rateLibrary has slightly different value of 6.64E14 + +Converted to training reaction from rate rule: C_methyl;C_rad/H/NonDeC +""", +) + +entry( + index = 68, + label = "CH3 + C4H9 <=> C5H12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.88e+15, 'cm^3/(mol*s)', '*|/', 2), + n = -1, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] literature review.""", + longDesc = +u""" +[92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. + +CH3 + tert-C4H9 --> neo-C5H12 + +pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 44,16. +Verified by Karma James + +NOTE: Data entry was not consistent w/recommended value in reference (pg. 36) + +MRH computes A=4.88E+15, n=-1, E=0, dA=*2.0 (11Aug2009) + +MRH interprets data in reference as 2.7E-11*(300/T)^-1, NOT 2.7E-11*exp(300/T) + +NOTE: kinetics.nist.gov has 2.7E-11*exp(300/T) expression in database + +kinetics.nist.gov also has A/n/E from 2006 paper by Klippenstein et al.; +the new rate expression matches Klippenstein's value better across the valid T range +pg.36: Discussion on evaluated data + +Entry 44,16(b) + +MRH computed geometric mean of CH3+CH3-->adduct (1.68x10^-9 * T^-0.64) and tC4H9+tC4H9-->adduct + +(4x10^-12 * (300/T)^1.5) to obtain: 5.909x10^-9 * T^-1.07. Setting the temperature +exponent equal to one and multiplying by 1 (*300/300) results in: 1.970x10^-11 * (300/T) +which is somewhat in agreement with the value recommended by Tsang. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_methyl;C_rad/Cs3 +""", +) + +entry( + index = 69, + label = "CH3 + C2H3 <=> C3H6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.23e+13, 'cm^3/(mol*s)', '+|-', 1.81e+13), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 6, + shortDesc = u"""Fahr et al. [171]""", + longDesc = +u""" +[171] Fahr, A.; Laufer, A.; Klein, R.; Braun, W. J. Phys. Chem. 1991, 95, 3218. +Absolute value measured directly. Excitation: flash photolysis, analysis : Vis-UV absorption. Pressure 0.13 atm. Original Uncertainty 1.8E+13 + +CH3. + .HC=CH2 --> CH3HC=CH2 (Rxn. IIIC) + +***NHP*** +Verified by Greg Magoon; DA uncertainty updated, as I have done elsewhere + +Converted to training reaction from rate rule: C_methyl;Cd_pri_rad +""", +) + +entry( + index = 70, + label = "CH3 + C6H5 <=> C7H8-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.38e+13, 'cm^3/(mol*s)', '+|-', 8e+11), + n = 0, + Ea = (0.192464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (980, 'K'), + ), + rank = 6, + shortDesc = u"""Tokmakov et al. [177]""", + longDesc = +u""" +[177] Tokmakov, I. V.; Park, J.; Gheyas, S. I.; Lin, M. C. J. Phys. Chem. A. 1999, 103, 3636. +Data Derived from detailed balance/reverse rate. Uncertainty 8.0E-2. + +CH3 + phenyl --> C6H5CH3 (Rxn. 2) (cf. #444, below) + +***NHP*** +Verified by Greg Magoon; 0.05 kcal barrier changed to 0.046 as reported in paper; uncertainties are in abstract; more precise values appear in Tables 3,4; however, note: in text on p. 3639, A factor uncertainty is expressed as additive on log scale...value is relatively small, so it probably doesn't make that much of a difference; DA uncertainty was added and DE0 uncertainty was refined + +Converted to training reaction from rate rule: C_methyl;Cb_rad +""", +) + +entry( + index = 71, + label = "CH3 + CHO <=> C2H4O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.81e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH3 + HCO --> CH3CHO + +pg 1095, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 16,15. + +Verified by Karma James + +pg. 1167: Discussion on evaluated data + +Recommended data calculated using reverse rate and equilibrium constant + +Authors note that their RRKM calculations suggest that rxn is very close +to high-P limit at low temperatures. +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C_methyl;CO_pri_rad +""", +) + +entry( + index = 72, + label = "CH3 + C2H3O <=> C3H6O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.2e+13, 'cm^3/(mol*s)', '+|-', 8.4e+12), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 10, + shortDesc = u"""Hassinen et al [179]""", + longDesc = +u""" +[179] Hassinen, E.; Kalliorinne, K; Koskikallio, J. Int. J. Chem. Kinet. 1990, 22, 741 +Data derived from fitting to a complex mechanism. Excitation : direct photolysis, analysis : GC. Pressure 96? and 99 kPa with He, 5.5 kPa and 25 kPa with CO2. + +CH3CO. + .CH3 --> (CH3)2CO (Rxn. 6) + +paper states reaction occurs close to high pressure limit (p. 742) +Verified by Greg Magoon; Note that the paper cites 4 other values for k6 from literature; perhaps uncertainty could be assigned based on these values; also, page 744 discusses "relatively large value of k6" potentially due to other reactions; p. 744: uncertainty estimated to be 20% -> I changed DA uncertainty from 0 to 8.4E+12 + +Converted to training reaction from rate rule: C_methyl;CO_rad/NonDe +""", +) + +entry( + index = 73, + label = "CH3 + OH <=> CH4O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.03e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [94] literature review.""", + longDesc = +u""" +[94] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Frank, P.; Hayman, G.; Just, T.; Kerr, J. A.; +Murrells, T.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. + +CH3 + .OH --> CH3OH + +pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. + +RMG data matches reference data for k(infinity). + +Verified by Karma James + +pg.933-934: Discussion of evaluated data + +OH+CH3(+m) --> CH3OH(+m): RMG stores the recommended high-pressure limit rate coefficient, + +k_inf. "The available database is still limited and more measurements are needed. +... The preferred k_inf is consistent with SACM estimates ..." +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_methyl;O_pri_rad +""", +) + +entry( + index = 74, + label = "CH3 + CH3O <=> C2H6O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+13, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH3 + CH3O --> (CH3)2O + +pg 1104, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,16. + +Verified by Karma James + +pg. 1247: Discussion on evaluated data + +Recommended data from study by Gray, Shaw, and Thynne (1967). Expression was + +estimated from rates of CH3+CH3=C2H6 and CH3O+CH3O=CH3OOCH3. +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C_methyl;O_rad/NonDe +""", +) + +entry( + index = 75, + label = "C2H5 + C2H5 <=> C4H10-3", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (5.75e+12, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1200, 'K'), + ), + rank = 10, + shortDesc = u"""Baulch et al. [95] literature review.""", + longDesc = +u""" +[95] Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, T.; Kerr, +J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. + +.C2H5 + .C2H5 --> n-C4H10 + +pg.707: Discussion on evaluated data + +C2H5+C2H5 --> nC4H10: "The preferred rate coefficient is the mean of the results of + +Parkes and Quinn, Adachi et al., Demissy and Lesclaux, Pacey and Wimalasena, +Munk et al., Arthur, and Anastasi and Arthur which are all in substantial +agreement." +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;C_rad/H2/Cs +""", +) + +entry( + index = 76, + label = "C2H5 + C3H7-2 <=> C5H12-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.15e+14, 'cm^3/(mol*s)', '*|/', 2), + n = -0.35, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] literature review.""", + longDesc = +u""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +C2H5 + iso-C3H7 --> iso-C5H12 + +pg 894, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,17. + +Verified by Karma James + +pg. 937-938: Discussion on evaluated data + +Entry 42,17 (a): No data available at the time. The author obtains the recommended + +rate coefficient expression by using the geometric mean rule (using the rxn rates +of C2H5+C2H5-->adduct and i-C3H7+i-C3H7-->adduct). +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;C_rad/H/NonDeC +""", +) + +entry( + index = 77, + label = "C2H5 + C4H9 <=> C6H14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.91e+14, 'cm^3/(mol*s)', '*|/', 2), + n = -0.75, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] literature review.""", + longDesc = +u""" +[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. +C2H5 + tert-C4H9 --> (CH3)3CCH2CH3 + +//DOES NOT MATCH! Reference: A = 9.6E+12, E0 = 0, n = -0.75, Database: A = 6.91E+14, E0 = 0, n = -0.75 + +//pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,17. + +//Verified by Karma James + +pg. 37 + +Data reported as kc = 1.6e-11 * (300/T)^0.75 + +When lumping the 1.6e-11 * 300^0.75, attain A=6.94e+14 +No experimental data, at the time + +Verified by MRH on 10Aug2009 + +pg.37: Discussion on evaluated data + +Entry 44,17(c): Recommended rate calculated by taking geometric mean of C2H5+C2H5-->adduct + +and tC4H9+tC4H9-->adduct rxns. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;C_rad/Cs3 +""", +) + +entry( + index = 78, + label = "C2H5 + CHO <=> C3H6O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.81e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H5 + HCO --> C2H5CHO + +pg 1097, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,15. + +Verified by Karma James + +pg. 1179: Discussion on evaluated data + +Recommended data is based on the rate expression for CH3+CHO-->H3CCHO + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;CO_pri_rad +""", +) + +entry( + index = 79, + label = "C2H5 + C2H3O <=> C4H8O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.12e+14, 'cm^3/(mol*s)', '*|/', 3), + n = -0.5, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H5 + CH3CO --> C2H5COCH3 + +pg 1103, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,17. + +Verified by Karma James + +pg. 1234: Discussion on evaluated data + +Recommended data is based on the rate expression for CH3+CH3CO-->(CH3)2CO + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H2/Cs;CO_rad/NonDe +""", +) + +entry( + index = 80, + label = "C2H5 + OH <=> C2H6O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.7e+13, 'cm^3/(mol*s)', '+|-', 1e+13), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (400, 'K'), + ), + rank = 10, + shortDesc = u"""Fagerstrom et al. [180]""", + longDesc = +u""" +[180] Fagerstrom, K.; Lund, A.; Mahmoud, G.; Jodkowski, J. T.; Ratajczak, E. Chem. Phys. Lett. 1993, 208, 321 +Excitation : radiolysis, analysis : VIS-UV absorption. Pressure 0.25-0.99 bar SF6. Original Uncertainty 1.0E+13. + +C2H5 + OH (+M) --> C2H5OH (+M) (Rxn. 1a) + +Verified by Greg Magoon; value reported for k1a,Infinity (high-pressure) appears to be theoretical rather than experimentally based; value in paper is 7.7+/-1.0E13 (rateLibrary originally had 7.69E13 with uncertainty of *1.1, so I changed it to match paper values); there doesn't seem to be an experimental value for k1a, but k(1a+1b) is slightly lower (6.5E13); experimentally, they say no pressure dependence observed in studied pressure range (p. 326) + +Converted to training reaction from rate rule: C_rad/H2/Cs;O_pri_rad +""", +) + +entry( + index = 81, + label = "C3H7-2 + C3H7-2 <=> C6H14-2", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (1.625e+14, 'cm^3/(mol*s)', '*|/', 2), + n = -0.7, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] literature review.""", + longDesc = +u""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +Iso-C3H7 + iso-C3H7 --> (CH3)2CHCH(CH3)2 + +pg 895, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,42. + +//NOTE: For A value, Database value = 3.25E+14 and Reference value = 6.023E+12 + +Verified by Karma James + +MRH computes reference A value = 3.26E+14 (11Aug2009) + +pg. 946-947: Discussion on evaluated data + +Entry 42,42 (a): Multiple data available at low T. Author fit experimentally reported + +data to obtain recommended rate coefficient expression. Note: the author states +that more high-Temperature data points are necessary (to ensure a reasonable +fit at high-T). +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/NonDeC;C_rad/H/NonDeC +""", +) + +entry( + index = 82, + label = "C3H7-2 + C4H9 <=> C7H16", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.12e+15, 'cm^3/(mol*s)', '*|/', 1.5), + n = -1.1, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] literature review.""", + longDesc = +u""" +[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. +Iso-C3H7 + tert-C4H9 --> 2,2,3-trimethyl-butane + +//DOES NOT MATCH! Reference: A = 7.83E+12, E0 = 0, n = -1.1, Database: A = 4.12E+15, E0 = 0, n = -1.1 + +//pg 8, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,42. + +//Verified by Karma James + +pg. 46 + +Data reported as kc = 1.3e-11 * (300/T)^1.1 + +When lumping the 1.3e-11 * 300^1.1, attain A=4.15e+15 +No experimental data, at the time + +Verified by MRH on 10Aug2009 + +Entry 44,42(c): Recommended rate computed using geometric mean of iC3H7+iC3H7-->adduct + +and tC4H9+tC4H9-->adduct rxns. +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/NonDeC;C_rad/Cs3 +""", +) + +entry( + index = 83, + label = "C3H7-2 + C2H3O <=> C5H10O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.64e+13, 'cm^3/(mol*s)', '*|/', 2), + n = -0.35, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] literature review.""", + longDesc = +u""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +Iso-C3H7 + CH3CO --> iso-C3H7COCH3 + +pg 895, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,22. + +//NOTE: For A value, Database value = 6.64E+13 and Reference value = 9.03E+12 + +Verified by Karma James + +MRH computes reference A value = 6.65E+13 (11Aug2009) + +pg. 943: Discussion on evaluated data + +Entry 42,22: No data available at the time. Author uses the geometrical mean rule + +(for the rxns i-C3H7+i-C3H7-->adduct and CH3CO+CH3CO-->adduct) to obtain +recommended rate coefficient expression +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/NonDeC;CO_rad/NonDe +""", +) + +entry( + index = 84, + label = "C3H7-2 + CH3O <=> C4H10O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [91] literature review.""", + longDesc = +u""" +[91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. +Iso-C3H7 + CH3O --> i-C3H7OCH3 + +pg 895, Chemical Kinetic Database For Combustion Chemistry, Part 3. Index of Reactions and Summary of Recommended Rate Expressions. No. 42,24. + +Verified by Karma James + +pg. 943: Discussion on evaluated data + +Entry 42,24 (b): No data available at the time. Author recommends rate coefficient + +based on CH3+CH3O-->adduct. +MRH 30-Aug-2009 + +Converted to training reaction from rate rule: C_rad/H/NonDeC;O_rad/NonDe +""", +) + +entry( + index = 85, + label = "C4H9 + C4H9 <=> C8H18", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (6.2e+15, 'cm^3/(mol*s)', '*|/', 2), + n = -1.5, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] literature review.""", + longDesc = +u""" +[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. +Tert-C4H9 + tert- C4H9 --> (CH3)3CC(CH3)3 + +//DOES NOT MATCH! Reference: A = 2.4E+12, E0 = 0, n = -1.5, Database: A = 1.24E+16, E0 = 0, n = -1.5 + +//pg 8, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,44. + +//Verified by Karma James + +pg. 47 + +Data reported as ka = 4e-12 * (300/T)^1.5 + +When lumping the 4e-12 * 300^1.5, attain A=1.25e+16 +Recommended data taken from expression computed by Parkes, Quinn (1976) + +Verified by MRH on 10Aug2009 + +Entry 44,44(a) + +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/Cs3;C_rad/Cs3 +""", +) + +entry( + index = 86, + label = "C4H9 + CHO <=> C5H10O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+13, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] literature review.""", + longDesc = +u""" +[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. +Tert-C4H9 + HCO --> tert-C4H9CHO + +pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 44,15. + +Verified by Karma James + +pg.36: Discussion on evaluated data + +Entry 44,15(b): No data available at the time. Recommended rate coefficient is based + +on rate of rxn tC4H9+CH3-->adduct, but "slightly smaller" +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/Cs3;CO_pri_rad +""", +) + +entry( + index = 87, + label = "C4H9 + C2H3O <=> C6H12O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.75e+14, 'cm^3/(mol*s)', '*|/', 2), + n = -0.75, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] literature review.""", + longDesc = +u""" +[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. +Tert-C4H9 + CH3CO --> tert-C4H9COCH3 + +//DOES NOT MATCH! Reference: A = 1.08E+13, E0 = 0, n = -0.75, Database: A = 7.75E+14, E0 = 0, n = -0.75 + +//pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +//Index of Reactions and Summary of Recommended Rate Expressions. No. 44,22. + +//Verified by Karma James + +pg. 42 + +Data reported as k = 1.8e-11 * (300/T)^0.75 + +When lumping the 1.8e-11 * 300^0.75, attain A=7.81e+14 +No experimental data, at the time + +Verified by MRH on 10Aug2009 + +Entry 44,22: Recommended rate coefficient computed using geometric mean rule of + +tC4H9+tC4H9-->adduct and CH3CO+CH3CO-->adduct rxns +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/Cs3;CO_rad/NonDe +""", +) + +entry( + index = 88, + label = "C4H9 + CH3O <=> C5H12O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.04e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [92] literature review.""", + longDesc = +u""" +[92] Tsang, W. J Phys. Chem. Ref. Data 1990, 19, 1. +Tert-C4H9 + CH3O --> tert-C4H9OCH3 + +pg 8, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. + +Index of Reactions and Summary of Recommended Rate Expressions. No. 44,24. + +Verified by Karma James + +pg.42-43: Discussion on evaluated data + +Entry 44,24(b): Rate coefficient calculated using geometric mean rule of tC4H9+tC4H9-->adduct + +and CH3O+CH3O-->adduct rxns +MRH 31-Aug-2009 + +Converted to training reaction from rate rule: C_rad/Cs3;O_rad/NonDe +""", +) + +entry( + index = 89, + label = "C2H3 + C2H3 <=> C4H6-4", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (3.615e+13, 'cm^3/(mol*s)', '+|-', 1.2e+13), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 10, + shortDesc = u"""Fahr et al. [171]""", + longDesc = +u""" +[171] Fahr, A.; Laufer, A.; Klein, R.; Braun, W. J. Phys. Chem. 1991, 95, 3218. +Absolute value measured directly. Excitation: flash photolysis, analysis : Vis-UV absorption. Original Uncertainty 1.2E+13. + +C2H3 + C2H3 --> (E)-CH2=CHCH=CH2 (Rxn. IIC) + +Verified by Greg Magoon; DA uncertainty updated, as I have done elsewhere; based on Eqs. 3, 6, it looks like a factor of two correction is not needed + +Converted to training reaction from rate rule: Cd_pri_rad;Cd_pri_rad +""", +) + +entry( + index = 90, + label = "C2H3 + C2H <=> C4H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (1300, 'K'), + ), + rank = 6, + shortDesc = u"""Duran et al. [165]""", + longDesc = +u""" +[165] Duran, R. P.; Amorebieta, V. T.; Colussi, A. J. J. Phys. Chem. 1988, 92, 636. +Ab initio. Pressure 0.10-1.0 atm. + +C2H3 +.C2H --> CH2=CHC=CH (Rxn. 25) + +NIST record: http://kinetics.nist.gov/kinetics/Detail?id=1988DUR/AMO636:4 +Verified by Greg Magoon; value confirmed from paper data in Table III; this is presumably high-pressure limit since no pressure-dependence is indicated in the table + +Converted to training reaction from rate rule: Cd_pri_rad;Ct_rad/Ct +""", +) + +entry( + index = 91, + label = "C2H3 + CHO <=> C3H4O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.81e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +C2H3 + HCO --> CH2=CHCHO + +pg 1099, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,15. + +Verified by Karma James + +pg. 1199: Discussion on evaluated data + +Recommended data based on rate expression for CH3+HCO-->CH3CHO + +Authors note that rate expression will be in fall-off region at high temperatures +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: Cd_pri_rad;CO_pri_rad +""", +) + +entry( + index = 92, + label = "C6H5 + C6H5 <=> C12H10", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (2.85e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (1100, 'K'), + Tmax = (1400, 'K'), + ), + rank = 6, + shortDesc = u"""Heckmann et al. [124]""", + longDesc = +u""" +[124] Heckmann, E.; Hippler, H.; Troe, J. Symp. Int. Combust. Proc.1996, 26, 543. +Absolute value measured directly. Excitation : thermal, analysis : Vis-UV absorption. + +Phenyl + Phenyl --> Biphenyl + +Converted to training reaction from rate rule: Cb_rad;Cb_rad +""", +) + +entry( + index = 93, + label = "CHO + CHO <=> C2H2O2", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (7.55e+12, 'cm^3/(mol*s)', '+|-', 6.02e+12), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + ), + rank = 6, + shortDesc = u"""Stoeckel et al. [182]""", + longDesc = +u""" +[182] Stoeckel, F.; Schuh, M. D.; Goldstein, N.; Atkinson, G.H. Chem. Phys. 1985, 95, 135 +Absolute value measured directly. Excitation : flash photolysis, abalysis : VIS-UV absorption. Original uncertainty 1.2E+13. Pressure: 10 Torr (this is total pressure; see p. 141) + +HCO + HCO --> (CHO)2 + +***NHP*** +Verified by Greg Magoon: the existing k in the rateLibrary appeared to be off by a factor of two, since the paper uses d[HCO]/dt=-k*[HCO]^2; they report k=(5+/-2)*10^-11 molecules^-1*cm^3/s (references 9, 19, and 20 in this paper could have better data); I think in rateLibrary, we should have half of this (2.5 +/- 1), so I have changed the value in the rateLibrary accordingly (with 2nd opinion to confirm from MRH) + +Converted to training reaction from rate rule: CO_pri_rad;CO_pri_rad +""", +) + +entry( + index = 94, + label = "CHO + C2H3O <=> C3H4O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.81e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +HCO + CH3CO --> CH3COCHO + +pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,15. + +Verified by Karma James + +pg. 1232: Discussion on evaluated data + +Recommended data is assigned a value of 3x10^-11 cm3/molecule*s (This appears to be + +the default value the authors assign for recombination rxns) +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: CO_pri_rad;CO_rad/NonDe +""", +) + +entry( + index = 95, + label = "C2H3O + C2H3O <=> C4H6O2", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (6.05e+12, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH3CO + CH3CO --> (CH3CO)2 + +pg 1103, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,22. + +Verified by Karma James + +pg. 1234-1235: Discussion on evaluated data + +Recommended data is assigned based on 5 reported direct measurements of rate coefficient + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: CO_rad/NonDe;CO_rad/NonDe +""", +) + +entry( + index = 96, + label = "OH + OH <=> H2O2", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (7.85e+12, 'cm^3/(mol*s)', '+|-', 6.02e+12), + n = (0, '', '+|-', 0.5), + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (400, 'K'), + ), + rank = 10, + shortDesc = u"""DeMore et al. [183] literature review.""", + longDesc = +u""" +[183] DeMore, W. B.; Sander, S. P.; Golden, D. M.; Hampson, R. F.; Kurylo, M.J.; +Howard, C. J.; Ravishankara, A. R.; Kolb, C. E.; Molina, M .J. JPL publication 97-4 1997, 1. + +(Rate constant is high pressure limit, original uncertainty 6.0E+12) + +[97] Atkinson, R.; Baulch, D. L.; Cox, R. A.; Hampson, R. F., jr.; Kerr, J. A.; Rossi, M. J.; Troe, J. + +J. Phys. Chem. Ref. Data 1997, 26, 1329 + +OH + OH --> H2O2 + +Literature review: OH + OH (+m) --> H2OH + +pg.126: Recommended low-pressure and high-pressure limit rate coefficient + +pg.130 B2: Discussion on evaluated data. + +Authors recommend the fits by Zellner et al. in N2 and by Forster et al. +in 1-150kbar He scaled to N2. RMG stores the high-pressure limit (k_inf) +rate coefficient. +*** High-pressure rate coefficient. *** + +MRH 1-Sept-2009 + +Converted to training reaction from rate rule: O_pri_rad;O_pri_rad +""", +) + +entry( + index = 97, + label = "CH3O + CH3O <=> C2H6O2", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (9.05e+11, 'cm^3/(mol*s)', '*|/', 5), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang [89] literature review.""", + longDesc = +u""" +[89] Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087. +CH3O + CH3O --> CH3OOCH3 + +pg 1105, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 24,24. + +Verified by Karma James + +pg. 1251: Discussion on evaluated data (in theory) + +Online reference does not contain pg. 1251. The following discussion is based +on the information provided in the table on pg. 1105 +Entry 24,24 (b) + +MRH 28-Aug-2009 + +Converted to training reaction from rate rule: O_rad/NonDe;O_rad/NonDe +""", +) + +entry( + index = 98, + label = "H + CH3 <=> CH4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's [8] estimation.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation, based on half that recommended by Allara and Shaw [146] for H (rad) and R (rad) recombination reactions + +Converted to training reaction from rate rule: H_rad;Cs_rad +""", +) + +entry( + index = 99, + label = "CH3 + C4H9 <=> C5H12", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.63e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (2.49366, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's [8] estimation.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation, based on recommendations of Tsang [92] for CH3 + tC4H9 + +Converted to training reaction from rate rule: C_methyl;C_ter_rad +""", +) + +entry( + index = 100, + label = "CH3 + C3H7-2 <=> C4H10-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.8e+14, 'cm^3/(mol*s)'), + n = -0.68, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's [8] estimation.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation based on half Tsang's [91] recommendation for CH3 + iC3H7 + +Converted to training reaction from rate rule: C_methyl;C_sec_rad +""", +) + +entry( + index = 101, + label = "C2H5 + C3H7-2 <=> C5H12-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.79e+14, 'cm^3/(mol*s)'), + n = -0.75, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's [8] estimation.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation for neoC5H11 + iC3H7, similar to tC4H9 + iC4H9 + +Converted to training reaction from rate rule: C_pri_rad;C_sec_rad +""", +) + +entry( + index = 102, + label = "C2H5 + C4H9 <=> C6H14", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.59e+14, 'cm^3/(mol*s)'), + n = -0.75, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's [8] estimation.""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. +Curran's estimation based on Tsang's [92] reccomendation for tC4H9 Curran's estimation. About a factor of 2 slower than other + +values from literature for smaller alkyl, based upon the consideration that rate constants decrease with the increasing size of R radical. + +Converted to training reaction from rate rule: C_pri_rad;C_ter_rad +""", +) + +entry( + index = 103, + label = "OH + CH3O <=> CH4O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran's [159] estimation.""", + longDesc = +u""" +[159] Curran, H.J.; Pitz, W.J.; Westbrook, C.K.; Dagaut, P.; Boettner, J.-C.; Cathonnet, M. Int. J. Chem. Kinet. 1998, 30, 229. +Curran's estimation in DME modeling for ketohydroperoxide decomposition + +Apparently the number comes from estimate for reverse of Rxn. 337: HO2CH2OCHO -> .OCH2OCHO + .OH (2E13) (p. 234); reverse of Rxn. 191 (p. 238) would also be informative, but it doesn't seem to be disucussed in paper +Verified by Greg Magoon; it is not immediately clear whether this rate constant is for high pressure limit, but based on other references to high pressure limit in the paper, I suspect that it is a high pressure limit value + +*NHP = Not necessarily at high pressure limit + +Converted to training reaction from rate rule: O_pri_rad;O_sec_rad +""", +) + +entry( + index = 104, + label = "O2 + H <=> HO2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.79e+10, 'cm^3/(mol*s)'), + n = 1, + Ea = (1.8828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + Tmax = (6000, 'K'), + ), + rank = 10, + shortDesc = u"""Duchovic et al. [142] RRK(M) extrapolation. Probably could do better.""", + longDesc = +u""" +[142] Duchovic,R.J; Pettigrew,J D; Welling B; Shipchandler,T. *J. Chem Phys.* **105**, 10367 (1996) http://dx.doi.org/10.1063/1.472992 + +RRK(M) extrapolation. H + O2 --> OH + O + +C.D.W. divided rate expression by 2, to get rate of addition per site. + +Values (4.395E+10 1.00 0 0.45) confirmed to fit table (divided by 2) +by rwest@mit.edu 7-Sep-2009 + +Agreement with experimental data from Cobos et al. +(C. J. Cobos, H. Hippler, and J. Troe, *J. Phys. Chem.* 89, 342, 1985) +was promising **at low pressures**, but +"Significant deviations are observed between theory and experiment as the +high-pressure limit is approached." + +E.g., at 298 K + + "However, the value of + the high-pressure limit rate coefficient at 298.15 K for the + termolecular process computed with TST, model I, and + model II does not agree with the estimated high-pressure + limit value of Cobos et al. at that temperature. TST, + model I, and model II agree with one another, predicting a + value of Log10(k)=-10.7 where the value of the limiting + high-pressure rate coefficient k=2E-11 cm3/molecule/s at 298.15 K, + while Cobos et al. estimate a value of Log10(k)=-10.12 + (that is, k=7.5E-11 cm3/molecule/s)" + +The calculations used the *ab initio* PES of Walch et al., which was the best available in 1991. +(63) Walch, S. P.; Rohlfing, C. M.; Melius, C. F.; Bauschlicher, C. W. J. Chem. Phys. 1988, 88, 6273. +(64) Walch, S. P.; Rohlfing, C. M. J. Chem. Phys. 1989, 91, 2373. +(67) Walch, S. P.; Duchovic, R. J. J. Chem. Phys. 1991, 94, 7068. + +Many extensions and improvements are suggested for future work, which may well +have happened since the paper was published in 1996. Revision of this rate is recommended. + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +Converted to training reaction from rate rule: O2_birad;H_rad +""", +) + +entry( + index = 105, + label = "HSS + CH3 <=> CH4S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.94e+09, 'cm^3/(mol*s)'), + n = 1.25, + Ea = (-3.09616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""A.G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: SsJ-S2s;C_methyl +""", +) + +entry( + index = 106, + label = "CH3S + CH3S <=> C2H6S2", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (5.3e+10, 'cm^3/(mol*s)'), + n = 1.21, + Ea = (-3.9748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""A.G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: SsJ-Cs;SsJ-Cs +""", +) + +entry( + index = 107, + label = "CH3S-2 + H <=> CH4S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5e+11, 'cm^3/(mol*s)'), + n = 0.65, + Ea = (-1.54808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""A.G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C_rad/H2/S;H_rad +""", +) + +entry( + index = 108, + label = "O2 + CH3 <=> CH3O2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.52e+12, 'cm^3/(mol*s)', '+|-', 4.2e+11), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K) (n-butyl not methyl)""", + longDesc = +u""" +We are using a primary R. radical as a methyl radical. The rate comes from n-butyl. + +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +In their study modelling iso-octane oxidation, Curran et al [8] chose to use the rate measured by Lenhardt et al [143] described below. + +[143] Lenhardt, T.M.; McDade, C.E.; Bayes, K.D.; *J. Chem. Phys.* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 + +Rates measurement of **n-butyl** + O2 at 300 K. High pressure limit from flash photolysis experiments. + +C.D.W. divided rate expression by 2, to get rate of addition rate per site, +giving (2.260.42)E12 cm3/mole/sec. + + Rate constants for the reaction of four different butyl radicals with molecular oxygen + have been measured **at room temperature**. The radicals were generated by flash photolysis + and their time decay was followed with a photoionization mass spectrometer. The radical + concentrations were kept low to avoid complications from radicalradical reactions. + Radical lifetimes were long, up to 50 msec, thus assuring that thermalized radicals were being studied. + + The rate constants, in units of 10E11 cm3/molecule/sec, are: + + * **n-butyl (0.750.14); (gives (2.260.42)E12 cm3/mole/sec when divided by 2 to get rate per site)** + * s-butyl (1.660.22); (gives (5.000.66)E12 cm3/mole/sec when divided by 2 to get rate per site) + * t-butyl (2.340.39); (gives (7.051.17)E12 cm3/mole/sec when divided by 2 to get rate per site) + * 3-hydroxy s-butyl (2.81.8). (gives (8.435.42)E12 cm3/mole/sec when divided by 2 to get rate per site) + + No pressure dependence of the rate constants was observed over the range 1 to 4 Torr. + +Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K +has been assigned although the rate was only measured at 300K. +rwest@mit.edu 7-Sep-2009 + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +Converted to training reaction from rate rule: O2_birad;C_methyl +""", +) + +entry( + index = 109, + label = "SH + H <=> H2S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.07e+12, 'cm^3/(mol*s)'), + n = 0.56, + Ea = (-0.33472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""A.G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: SsJ-H;H_rad +""", +) + +entry( + index = 110, + label = "O2 + C2H5 <=> C2H5O2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.52e+12, 'cm^3/(mol*s)', '+|-', 4.2e+11), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K)""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +In their study modelling iso-octane oxidation, Curran et al [8] chose to use the rate measured by Lenhardt et al [143] described below. + +[143] Lenhardt, T.M.; McDade, C.E.; Bayes, K.D.; *J. Chem. Phys.* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 + +Rates measurement of **n-butyl** + O2 at 300 K. High pressure limit from flash photolysis experiments. +C.D.W. divided rate expression by 2, to get rate of addition rate per site, +giving (2.260.42)E12 cm3/mole/sec. + + Rate constants for the reaction of four different butyl radicals with molecular oxygen + have been measured **at room temperature**. The radicals were generated by flash photolysis + and their time decay was followed with a photoionization mass spectrometer. The radical + concentrations were kept low to avoid complications from radicalradical reactions. + Radical lifetimes were long, up to 50 msec, thus assuring that thermalized radicals were being studied. + + The rate constants, in units of 10E11 cm3/molecule/sec, are: + + * n-butyl (0.750.14); (gives (2.260.42)E12 cm3/mole/sec when divided by 2 to get rate per site) + * s-butyl (1.660.22); (gives (5.000.66)E12 cm3/mole/sec when divided by 2 to get rate per site) + * t-butyl (2.340.39); (gives (7.051.17)E12 cm3/mole/sec when divided by 2 to get rate per site) + * 3-hydroxy s-butyl (2.81.8). (gives (8.435.42)E12 cm3/mole/sec when divided by 2 to get rate per site) + + No pressure dependence of the rate constants was observed over the range 1 to 4 Torr. + +Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K +has been assigned although the rate was only measured at 300K. + +rwest@mit.edu 7-Sep-2009 + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +Converted to training reaction from rate rule: O2_birad;C_pri_rad +""", +) + +entry( + index = 111, + label = "HSS + C4H9 <=> C4H10S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.94e+09, 'cm^3/(mol*s)'), + n = 1.25, + Ea = (-3.09616, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""A.G. Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: SsJ-S2s;C_rad/Cs3 +""", +) + +entry( + index = 112, + label = "O2 + C3H7-2 <=> C3H7O2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.54e+12, 'cm^3/(mol*s)', '+|-', 1e+12), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8]. (Estimated at 300K)""", + longDesc = +u""" +Lenhardt [143] measured (10.01.3)E12 cm3/mole/sec (at 300K, high pressure limit, from flash photolysis experiments.) +Atkinson [96], in their review, recommend 6.62E12 cm3/mole/sec. (according to Curran [8]). +Curran [8], in their modelling paper, refer to both these and chose and "intermediate" value of 7.54E12 cm3/mol/sec. + +Curran [8] is the rate adopted here, giving 3.77E+12 cm3/mole/sec when divided by two to give the rate of addition per site. +The uncertainty of 1E12 cm3/mole/sec was estimated from these values + + * [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X + * [96] Atkinson,R; Baulch,D. L.; Cox R.A.;Hampson,R.F.,Jr.;Kerr,J.A;Rossi,M.J.;Troe,J. *J Phys. Chem. Ref. Data* 1997,26,521. + * [143] Lenhardt,T.M.;McDade,C.E.;Bayes,K.D.; *J. Chem Phys* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 + +Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K +has been assigned although the rate was only measured/estimated at 300K. + +rwest@mit.edu 7-Sep-2009 + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +Converted to training reaction from rate rule: O2_birad;C_sec_rad +""", +) + +entry( + index = 113, + label = "CH3S + C2H5 <=> C3H8S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.94e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (-5.52288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""A.G. Vandeputte, calculated""", + longDesc = +u""" +Converted to training reaction from rate rule: SsJ-Cs;C_rad/H2/Cs +""", +) + +entry( + index = 114, + label = "O2 + C4H9 <=> C4H9O2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.41e+13, 'cm^3/(mol*s)', '+|-', 1.17e+12), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K)""", + longDesc = +u""" +[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. *Combust. Flame* 2002, 129, 253-280. http://dx.doi.org/10.1016/S0010-2180(01)00373-X + +In their study modelling iso-octane oxidation, Curran et al [8] chose to use the rate measured by Lenhardt et al [143] described below. + +[143] Lenhardt, T.M.; McDade, C.E.; Bayes, K.D.; *J. Chem. Phys.* 1980, 72,304 http://dx.doi.org/10.1063/1.438848 + +Rates measurement of **t-butyl** + O2 at 300 K. High pressure limit from flash photolysis experiments. +C.D.W. divided rate expression by 2, to get rate of addition rate per site, +giving (7.051.17)E12 cm3/mole/sec. + + Rate constants for the reaction of four different butyl radicals with molecular oxygen + have been measured **at room temperature**. The radicals were generated by flash photolysis + and their time decay was followed with a photoionization mass spectrometer. The radical + concentrations were kept low to avoid complications from radicalradical reactions. + Radical lifetimes were long, up to 50 msec, thus assuring that thermalized radicals were being studied. + + The rate constants, in units of 10E11 cm3/molecule/sec, are: + + * n-butyl (0.750.14); (gives (2.260.42)E12 cm3/mole/sec when divided by 2 to get rate per site) + * s-butyl (1.660.22); (gives (5.000.66)E12 cm3/mole/sec when divided by 2 to get rate per site) + * **t-butyl (2.340.39); (gives (7.051.17)E12 cm3/mole/sec when divided by 2 to get rate per site)** + * 3-hydroxy s-butyl (2.81.8). (gives (8.435.42)E12 cm3/mole/sec when divided by 2 to get rate per site) + + No pressure dependence of the rate constants was observed over the range 1 to 4 Torr. + +Because radical addition to a double bond is probably barrierless, the temperature range 300-1500K +has been assigned although the rate was only measured at 300K. + +rwest@mit.edu 7-Sep-2009 + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +Converted to training reaction from rate rule: O2_birad;C_ter_rad +""", +) + +entry( + index = 115, + label = "CH3S + CH3 <=> C2H6S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.94e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (-5.52288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""A.G. Vandeputte, calculated""", + longDesc = +u""" +Converted to training reaction from rate rule: SsJ-Cs;C_methyl +""", +) + +entry( + index = 116, + label = "O2 + C2H3 <=> C2H3O2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Bozzelli et al. [144] RRKM extrapolation ( adjusted to match data).""", + longDesc = +u""" +[144] Bozzelli,J.W. J phys. Chem 1993, 97,4427. +RRKM extrapolation (adjusted to match data).O2 +CH = CH2CHOO. C.D.W. divided rate expression by 2, to get rate of addition per site + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +Converted to training reaction from rate rule: O2_birad;Cd_pri_rad +""", +) + +entry( + index = 117, + label = "CH3S + C4H9 <=> C5H12S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.94e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (-5.52288, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 2, + shortDesc = u"""A.G. Vandeputte, calculated""", + longDesc = +u""" +Converted to training reaction from rate rule: SsJ-Cs;C_rad/Cs3 +""", +) + +entry( + index = 118, + label = "O2 + C6H5 <=> C6H5O2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 1.2), + n = 0, + Ea = (1.33888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (297, 'K'), + Tmax = (473, 'K'), + ), + rank = 6, + shortDesc = u"""Yu, T. and Lin, M.C. [145]""", + longDesc = +u""" +[145] Yu,T.; Lin, M.C.J. Am. Chem.Soc.1994,116,9571. +O2+ phenyl --> phenyl dioxy. Absolute value measured directly. Pressure 0.03-0.11 atm. Excitation: Flash photolysis, analysis: Vis- UV absorption. C.D.W. divided rate epxression by 2, to get rate of addition per site + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +Converted to training reaction from rate rule: O2_birad;Cb_rad +""", +) + +entry( + index = 119, + label = "O2 + CHO <=> CHO3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Bozzelli et al. [144] RRKM extrapolation.""", + longDesc = +u""" +[144] Bozzelli,J.W. J Phys. Chem. 1993, 97 , 4427. +RRKM extrapolation. O2 +HCO -->HC(O)O2. C.D.W. divided rate expression by 2, to get rate of addition per site + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +Converted to training reaction from rate rule: O2_birad;CO_pri_rad +""", +) + +entry( + index = 120, + label = "O2 + C2H3O <=> C2H3O3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.01e+12, 'cm^3/(mol*s)', '*|/', 3.16), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (300, 'K'), + ), + rank = 10, + shortDesc = u"""Atkinson et al [96] literature review.""", + longDesc = +u""" +[96] Atkinson,R; Baulch,D. L.; Cox R.A.;Hampson,R.F.,Jr.;Kerr,J.A;Rossi,M.J.;Troe,J.J Phys. Chem. Ref. Data 1997,26,521. +literature review. Rate constant is high pressure limit. O2+ CH3CO --> CH3C(O)OO C.D.W. divided rate expression by 2, to get rate of addition per site + +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. + +Converted to training reaction from rate rule: O2_birad;CO_rad/NonDe +""", +) + +entry( + index = 121, + label = "H + C3H5 <=> C3H6-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.84e+13, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (0.518816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""Harding et al. (2007HAR/KLI3789-3801), value devided by 2 to account for two addition sites""", + longDesc = +u""" +Converted to training reaction from rate rule: H_rad;C_rad/H2/Cd +""", +) + +entry( + index = 122, + label = "H + C4H7 <=> C4H8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.92e+13, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (0.518816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""Estimated by 495""", + longDesc = +u""" +Converted to training reaction from rate rule: H_rad;C_rad/H/OneDeC +""", +) + +entry( + index = 123, + label = "H + C5H9 <=> C5H10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.92e+13, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (0.518816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""Estimated by 495""", + longDesc = +u""" +Converted to training reaction from rate rule: H_rad;C_rad/OneDe +""", +) + +entry( + index = 124, + label = "H + C6H9 <=> C6H10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.92e+13, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (0.518816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""Estimated by 495""", + longDesc = +u""" +Converted to training reaction from rate rule: H_rad;C_rad/TwoDe +""", +) + +entry( + index = 125, + label = "C3H5 + C3H5 <=> C6H10-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.04e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1.08784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", + longDesc = +u""" +Converted to training reaction from rate rule: C_rad/H2/Cd;C_rad/H2/Cd +""", +) + +entry( + index = 126, + label = "C3H5 + C2H5 <=> C5H10-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", + longDesc = +u""" +Converted to training reaction from rate rule: C_rad/H2/Cd;C_rad/H2/Cs +""", +) + +entry( + index = 127, + label = "C3H5 + CH3 <=> C4H8-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.04e+14, 'cm^3/(mol*s)'), + n = -0.32, + Ea = (-0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", + longDesc = +u""" +Converted to training reaction from rate rule: C_rad/H2/Cd;C_methyl +""", +) + +entry( + index = 128, + label = "C3H5 + C3H7-2 <=> C6H12", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.3e+14, 'cm^3/(mol*s)'), + n = -0.35, + Ea = (-0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", + longDesc = +u""" +Converted to training reaction from rate rule: C_rad/H2/Cd;C_rad/H/NonDeC +""", +) + +entry( + index = 129, + label = "C3H5 + C4H9 <=> C7H14", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.448e+15, 'cm^3/(mol*s)'), + n = -0.75, + Ea = (-0.54392, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", + longDesc = +u""" +Converted to training reaction from rate rule: C_rad/H2/Cd;C_rad/Cs3 +""", +) + +entry( + index = 130, + label = "C3H5 + C5H7 <=> C8H12", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.04e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1.08784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""Better estimate then averaging out, Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", + longDesc = +u""" +Converted to training reaction from rate rule: C_rad/H2/Cd;C_rad/H/CdCd +""", +) + +entry( + index = 131, + label = "C3H3-2 + C3H3-2 <=> C6H6", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (2.145e+09, 'cm^3/(mol*s)'), + n = 0.8, + Ea = (-4.30952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 6, + shortDesc = u"""2007GEO/MIL4259-4268""", + longDesc = +u""" +A. G. Vandeputte +Some estimated values for propyne recombination reactions + +Converted to training reaction from rate rule: Cd_allenic;Cd_allenic +""", +) + +entry( + index = 132, + label = "C3H3-2 + CH3 <=> C4H6-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""1987WU/KER6291""", + longDesc = +u""" +Estimated value, agrees with 1987WU/KER6291 + +Converted to training reaction from rate rule: Cd_allenic;C_methyl +""", +) + +entry( + index = 133, + label = "C3H3-2 + H <=> C3H4-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""A. G. Vandeputte estimated value""", + longDesc = +u""" +Converted to training reaction from rate rule: Cd_allenic;H_rad +""", +) + +entry( + index = 134, + label = "C5H5 + H <=> C5H6", + degeneracy = 5.0, + kinetics = Arrhenius( + A = (2.5e+15, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 6, + shortDesc = u"""From 2001 Roy IJCK high-P value""", + longDesc = +u""" +Converted to training reaction from rate rule: C_rad_cyclopentadiene;H_rad +""", +) + +entry( + index = 135, + label = "C5H5 + CH3 <=> C6H8", + degeneracy = 5.0, + kinetics = Arrhenius( + A = (4.17e+16, 'cm^3/(mol*s)'), + n = -0.7, + Ea = (2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""Sharma J. Phys. Chem. A 113 8871 - 8882 (2009)""", + longDesc = +u""" +Converted to training reaction from rate rule: C_rad_cyclopentadiene;C_methyl +""", +) + +entry( + index = 136, + label = "C5H5 + C5H5 <=> C10H10-6", + degeneracy = 12.5, + kinetics = Arrhenius( + A = (6.25e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 11, + shortDesc = u"""A. G. Vandeputte estimated value""", + longDesc = +u""" +Converted to training reaction from rate rule: C_rad_cyclopentadiene;C_rad_cyclopentadiene +""", +) + +entry( + index = 137, + label = "H + C5H7 <=> C5H8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""A. G. Vandeputte estimated value""", + longDesc = +u""" +Converted to training reaction from rate rule: H_rad;C_rad/H/CdCd +""", +) + +entry( + index = 138, + label = "NO2 + OH <=> HNO3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.5e+12, 'cm^3/(mol*s)'), + n = 0.24, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 2, + shortDesc = u"""Experimental, J. Hahn, K. Luther and J. Troe""", + longDesc = +u""" +J. Hahn, K. Luther and J. Troe +Experimental and theoretical study of the temperature and pressure dependences of the recombination reactions O + NO2 (+M) = NO2 (+M) and NO2 + NO3 (+M) = N2O5 (+M) +Phys. Chem. Chem. Phys., 2000, 2, 5098-5104 +DOI: 10.1039/B005756H + +NO2 + O < = > NO3 + +Also appears in the Nitrogen_Glarborg_Zhang_et_al library (index 712) +and in the Nitrogen_Glarborg_Gimenez_et_al library (index 936) + +The high-pressure limit kinetics was taken. Troe coefficients are: + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.5e+12, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.5e+20, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.71, + T3 = (1e-30, 'K'), + T1 = (1700, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), + +Converted to training reaction from rate rule: N5dc-OdOs;O_rad +""", +) + +entry( + index = 139, + label = "NO2 + OH <=> HNO3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 6, + shortDesc = u"""J. Troe""", + longDesc = +u""" +J. Troe +Analysis of the temperature and pressure dependence of the reaction HO + NO2 + M = HONO2 + M +International Journal of Chemical Kinetics, Volume 33, Issue 12 December 2001 Pages 878-889 +DOI: 10.1002/kin.10019 + +NO2 + OH <=> HONO2; T range: 50 to 1400 K, P range: 10E-4 to 10E3 bar + +Also appears in the Nitrogen_Glarborg_Zhang_et_al library (index 713) +and in the Nitrogen_Glarborg_Gimenez_et_al library (index 937) + +The high-pressure limit kinetics was taken. Troe coefficients are: + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.938e+25, 'cm^6/(mol^2*s)'), n=-3, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.4, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), + +Converted to training reaction from rate rule: N5dc-OdOs;O_pri_rad +""", +) + +entry( + index = 140, + label = "H + SH <=> H2S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.77e+15, 'cm^3/(mol*s)'), + n = 0, + Ea = (1.79912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""GA Jonas x 3 for spinorbit""", + longDesc = +u""" +Converted to training reaction from rate rule: H_rad;SsJ-H +""", +) + From 79f8f41545944b352b37d0f4db572931ebb43389 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 13:03:38 -0400 Subject: [PATCH 33/68] Substitution_O rules to training reactions --- .../families/Substitution_O/groups.py | 1193 ++++---- .../kinetics/families/Substitution_O/rules.py | 1940 +----------- .../Substitution_O/training/dictionary.txt | 1846 ++++++++++++ .../Substitution_O/training/reactions.py | 2608 +++++++++++++++++ 4 files changed, 5061 insertions(+), 2526 deletions(-) diff --git a/input/kinetics/families/Substitution_O/groups.py b/input/kinetics/families/Substitution_O/groups.py index 7f109b3bd2..db38f8d6d8 100644 --- a/input/kinetics/families/Substitution_O/groups.py +++ b/input/kinetics/families/Substitution_O/groups.py @@ -10,6 +10,7 @@ template(reactants=["O-RR_or_RRrad", "YJ"], products=["O-RR_or_RRrad", "YJ"], ownReverse=True) reversible = True + recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -84,12 +85,12 @@ label = "O-Cs(NonDe)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [H,Cs] u0 {3,S} -6 [H,Cs] u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 [H,Cs] u0 {1,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -99,12 +100,12 @@ label = "O-Cs(HHH)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -114,12 +115,12 @@ label = "O-Cs(CsHH)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -129,12 +130,12 @@ label = "O-Cs(CsCsH)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -144,12 +145,12 @@ label = "O-Cs(CsCsCs)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -159,12 +160,12 @@ label = "O-Cs(OneDe)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [H,Cs] u0 {3,S} -6 [Cd,CO,CS,Ct,Cb] u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 [H,Cs] u0 {1,S} +4 [H,Cs] u0 {1,S} +5 [Cd,CO,CS,Ct,Cb] u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -174,12 +175,12 @@ label = "O-Cs(CdHH)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Cd u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -189,12 +190,12 @@ label = "O-Cs(CdCsH)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Cd u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -204,12 +205,12 @@ label = "O-Cs(CdCsCs)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Cd u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -219,12 +220,12 @@ label = "O-Cs(CtHH)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -234,12 +235,12 @@ label = "O-Cs(CtCsH)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -249,12 +250,12 @@ label = "O-Cs(CtCsCs)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -264,12 +265,12 @@ label = "O-Cs(TwoDe)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [Cd,CO,CS,Ct,Cb] u0 {3,S} -6 [Cd,CO,CS,Ct,Cb] u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 [H,Cs] u0 {1,S} +4 [Cd,CO,CS,Ct,Cb] u0 {1,S} +5 [Cd,CO,CS,Ct,Cb] u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -279,12 +280,12 @@ label = "O-Cs(ThreeDe)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [Cd,CO,CS,Ct,Cb] u0 {3,S} -5 [Cd,CO,CS,Ct,Cb] u0 {3,S} -6 [Cd,CO,CS,Ct,Cb] u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 [Cd,CO,CS,Ct,Cb] u0 {1,S} +4 [Cd,CO,CS,Ct,Cb] u0 {1,S} +5 [Cd,CO,CS,Ct,Cb] u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -343,9 +344,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 Cd u0 {1,S} {4,D} +3 *2 H u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -355,11 +356,11 @@ label = "O-Cds(H)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +1 Cd u0 {2,S} {3,D} {4,S} +2 *1 O2s u0 {1,S} {5,S} +3 C u0 {1,D} +4 H u0 {1,S} +5 *2 H u0 {2,S} """, kinetics = None, ) @@ -369,11 +370,11 @@ label = "O-Cds(Cs)H", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +1 Cd u0 {2,S} {3,D} {4,S} +2 *1 O2s u0 {1,S} {5,S} +3 C u0 {1,D} +4 Cs u0 {1,S} +5 *2 H u0 {2,S} """, kinetics = None, ) @@ -407,12 +408,12 @@ label = "O-HCs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [H,Cs] u0 {3,S} -6 [H,Cs] u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 [H,Cs] u0 {1,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -422,12 +423,12 @@ label = "O-HCs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -437,12 +438,12 @@ label = "O-HCs(CsHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -452,12 +453,12 @@ label = "O-HCs(CsCsH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -467,12 +468,12 @@ label = "O-HCs(CsCsCs)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -482,12 +483,12 @@ label = "O-HCs(OneDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [H,Cs] u0 {3,S} -6 [Cd,CO,CS,Ct,Cb] u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 [H,Cs] u0 {1,S} +4 [H,Cs] u0 {1,S} +5 [Cd,CO,CS,Ct,Cb] u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -497,12 +498,12 @@ label = "O-HCs(CdHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Cd u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -512,12 +513,12 @@ label = "O-HCs(CdCsH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Cd u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -527,12 +528,12 @@ label = "O-HCs(CdCsCs)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Cd u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -542,12 +543,12 @@ label = "O-HCs(CtHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -557,12 +558,12 @@ label = "O-HCs(CtCsH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -572,12 +573,12 @@ label = "O-HCs(CtCsCs)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -587,12 +588,12 @@ label = "O-HCs(TwoDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [Cd,CO,CS,Ct,Cb] u0 {3,S} -6 [Cd,CO,CS,Ct,Cb] u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 [H,Cs] u0 {1,S} +4 [Cd,CO,CS,Ct,Cb] u0 {1,S} +5 [Cd,CO,CS,Ct,Cb] u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -602,12 +603,12 @@ label = "O-HCs(ThreeDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [Cd,CO,CS,Ct,Cb] u0 {3,S} -5 [Cd,CO,CS,Ct,Cb] u0 {3,S} -6 [Cd,CO,CS,Ct,Cb] u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 O2s u0 {1,S} {6,S} +3 [Cd,CO,CS,Ct,Cb] u0 {1,S} +4 [Cd,CO,CS,Ct,Cb] u0 {1,S} +5 [Cd,CO,CS,Ct,Cb] u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -666,9 +667,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 H u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -678,11 +679,11 @@ label = "O-HCds(H)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +1 *2 Cd u0 {2,S} {3,D} {4,S} +2 *1 O2s u0 {1,S} {5,S} +3 C u0 {1,D} +4 H u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -692,11 +693,11 @@ label = "O-HCds(Cs)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +1 *2 Cd u0 {2,S} {3,D} {4,S} +2 *1 O2s u0 {1,S} {5,S} +3 C u0 {1,D} +4 Cs u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -730,15 +731,15 @@ label = "O-Cs(NonDe)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [H,Cs] u0 {3,S} -8 [H,Cs] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [H,Cs] u0 {2,S} +8 [H,Cs] u0 {2,S} +9 [H,Cs] u0 {2,S} """, kinetics = None, ) @@ -748,15 +749,15 @@ label = "O-Cs(HHH)Cs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -766,15 +767,15 @@ label = "O-Cs(HHH)Cs(CsHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -784,15 +785,15 @@ label = "O-Cs(CsHH)Cs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -802,15 +803,15 @@ label = "O-Cs(HHH)Cs(CsCsH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -820,15 +821,15 @@ label = "O-Cs(CsCsH)Cs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -838,15 +839,15 @@ label = "O-Cs(HHH)Cs(CsCsCs)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -856,15 +857,15 @@ label = "O-Cs(CsCsCs)Cs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -874,15 +875,15 @@ label = "O-Cs(CsHH)Cs(CsHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -892,15 +893,15 @@ label = "O-Cs(CsHH)Cs(CsCsH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -910,15 +911,15 @@ label = "O-Cs(CsCsH)Cs(CsHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1036,15 +1037,15 @@ label = "O-Cs(NonDe)Cs(De)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 R u0 {3,S} -9 R u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 R u0 {2,S} +9 R u0 {2,S} """, kinetics = None, ) @@ -1054,15 +1055,15 @@ label = "O-Cs(NonDe)Cs(OneDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 [H,Cs] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 [H,Cs] u0 {2,S} +9 [H,Cs] u0 {2,S} """, kinetics = None, ) @@ -1072,15 +1073,15 @@ label = "O-Cs(HHH)Cs(CdHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cd u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1090,15 +1091,15 @@ label = "O-Cs(HHH)Cs(CdCsH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cd u0 {2,S} +8 Cs u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1108,15 +1109,15 @@ label = "O-Cs(HHH)Cs(CdCsCs)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cd u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {2,S} """, kinetics = None, ) @@ -1126,15 +1127,15 @@ label = "O-Cs(HHH)Cs(CtHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Ct u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1144,15 +1145,15 @@ label = "O-Cs(HHH)Cs(CtCsH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Ct u0 {2,S} +8 Cs u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1162,15 +1163,15 @@ label = "O-Cs(HHH)Cs(CtCsCs)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Ct u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {2,S} """, kinetics = None, ) @@ -1180,15 +1181,15 @@ label = "O-Cs(NonDe)Cs(TwoDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 [Cd,Ct,Cb,CO,CS] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 [H,Cs] u0 {2,S} """, kinetics = None, ) @@ -1198,15 +1199,15 @@ label = "O-Cs(NonDe)Cs(ThreeDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 [Cd,Ct,Cb,CO,CS] u0 {3,S} -9 [Cd,Ct,Cb,CO,CS] u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1216,15 +1217,15 @@ label = "O-Cs(De)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 R u0 {3,S} -9 R u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 R u0 {2,S} +9 R u0 {2,S} """, kinetics = None, ) @@ -1234,15 +1235,15 @@ label = "O-Cs(OneDe)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 [H,Cs] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 [H,Cs] u0 {2,S} +9 [H,Cs] u0 {2,S} """, kinetics = None, ) @@ -1252,15 +1253,15 @@ label = "O-Cs(CdHH)Cs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cd u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1270,15 +1271,15 @@ label = "O-Cs(CdCsH)Cs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cd u0 {2,S} +8 Cs u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1288,15 +1289,15 @@ label = "O-Cs(CdCsCs)Cs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cd u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {2,S} """, kinetics = None, ) @@ -1306,15 +1307,15 @@ label = "O-Cs(CtHH)Cs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Ct u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1324,15 +1325,15 @@ label = "O-Cs(CtCsH)Cs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Ct u0 {2,S} +8 Cs u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1342,15 +1343,15 @@ label = "O-Cs(CtCsCs)Cs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Ct u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {2,S} """, kinetics = None, ) @@ -1360,15 +1361,15 @@ label = "O-Cs(TwoDe)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 [Cd,Ct,Cb,CO,CS] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 [H,Cs] u0 {2,S} """, kinetics = None, ) @@ -1378,15 +1379,15 @@ label = "O-Cs(ThreeDe)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 [Cd,Ct,Cb,CO,CS] u0 {3,S} -9 [Cd,Ct,Cb,CO,CS] u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 O2s u0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1913,14 +1914,14 @@ label = "O-Cs(HHH)Cds(H)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cd u0 {3,S} {7,D} {8,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 C u0 {2,D} +8 H u0 {2,S} """, kinetics = None, ) @@ -1930,14 +1931,14 @@ label = "O-Cs(CsHH)Cds(H)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cd u0 {3,S} {7,D} {8,S} +3 *1 O2s u0 {1,S} {2,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 C u0 {2,D} +8 H u0 {2,S} """, kinetics = None, ) @@ -1981,14 +1982,14 @@ label = "O-Cs(HHH)Cds(Cs)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cd u0 {3,S} {7,D} {8,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 C u0 {2,D} +8 Cs u0 {2,S} """, kinetics = None, ) @@ -2062,14 +2063,14 @@ label = "O-Cds(H)Cs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cd u0 {3,S} {7,D} {8,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 C u0 {2,D} +8 H u0 {2,S} """, kinetics = None, ) @@ -2079,14 +2080,14 @@ label = "O-Cds(H)Cs(CsHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cd u0 {3,S} {7,D} {8,S} +3 *1 O2s u0 {1,S} {2,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 C u0 {2,D} +8 H u0 {2,S} """, kinetics = None, ) @@ -2130,14 +2131,14 @@ label = "O-Cds(Cs)Cs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cd u0 {3,S} {7,D} {8,S} +3 *1 O2s u0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 C u0 {2,D} +8 Cs u0 {2,S} """, kinetics = None, ) @@ -2212,9 +2213,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 Ct u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -2238,9 +2239,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 Cb u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -2277,9 +2278,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 CO u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -2290,9 +2291,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 CS u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -2340,12 +2341,12 @@ label = "O-Cs(HHH)O2s(H)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O2s u0 {1,S} {3,S} +3 *2 O2s u0 {2,S} {7,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} 7 H u0 {3,S} """, kinetics = None, @@ -2356,12 +2357,12 @@ label = "O-Cs(CsHH)O2s(H)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O2s u0 {1,S} {3,S} +3 *2 O2s u0 {2,S} {7,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} 7 H u0 {3,S} """, kinetics = None, @@ -2404,13 +2405,13 @@ label = "O-Cs(HHH)O2s(Cs)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O2s u0 {1,S} {3,S} +3 *2 O2s u0 {2,S} {7,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {3,S} """, kinetics = None, ) @@ -2468,13 +2469,13 @@ label = "O-Cs(HHH)O2s(O2s)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 O2s u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O2s u0 {1,S} {3,S} +3 *2 O2s u0 {2,S} {7,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 O2s u0 {3,S} """, kinetics = None, ) @@ -2581,9 +2582,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 O2s u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 Cd u0 {1,S} {4,D} +3 *2 O2s u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -2731,12 +2732,12 @@ label = "O-O2s(H)Cs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O2s u0 {1,S} {3,S} +3 O2s u0 {2,S} {7,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} 7 H u0 {3,S} """, kinetics = None, @@ -2747,12 +2748,12 @@ label = "O-O2s(H)Cs(CsHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O2s u0 {1,S} {3,S} +3 O2s u0 {2,S} {7,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} 7 H u0 {3,S} """, kinetics = None, @@ -2795,13 +2796,13 @@ label = "O-O2s(Cs)Cs(HHH)", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *2 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O2s u0 {1,S} {3,S} +3 O2s u0 {2,S} {7,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {3,S} """, kinetics = None, ) @@ -3087,9 +3088,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 O2s u0 {1,S} {4,S} -4 H u0 {3,S} +2 O2s u0 {1,S} {4,S} +3 *2 H u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -3100,9 +3101,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} +2 O2s u0 {1,S} {4,S} +3 *2 H u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) @@ -3138,9 +3139,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 O2s u0 {1,S} {4,S} -4 H u0 {3,S} +2 *2 O2s u0 {1,S} {4,S} +3 H u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -3151,9 +3152,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} +2 *2 O2s u0 {1,S} {4,S} +3 H u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) @@ -3164,9 +3165,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 O2s u0 {1,S} {4,S} -4 O2s u0 {3,S} +2 *2 O2s u0 {1,S} {4,S} +3 H u0 {1,S} +4 O2s u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Substitution_O/rules.py b/input/kinetics/families/Substitution_O/rules.py index 8fb3eecce5..aaa317bb5c 100644 --- a/input/kinetics/families/Substitution_O/rules.py +++ b/input/kinetics/families/Substitution_O/rules.py @@ -7,1933 +7,13 @@ """ entry( - index = 1, - label = "O-HCs(HHH);HJ", - kinetics = ArrheniusEP( - A = (39.0416, 'cm^3/(mol*s)'), - n = 4.3597, - alpha = 0, - E0 = (19.0981, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 2, - label = "O-HCs(CsHH);HJ", - kinetics = ArrheniusEP( - A = (5567.88, 'cm^3/(mol*s)'), - n = 3.20344, - alpha = 0, - E0 = (20.4702, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 3, - label = "O-HCs(CsCsH);HJ", - kinetics = ArrheniusEP( - A = (114441, 'cm^3/(mol*s)'), - n = 2.92889, - alpha = 0, - E0 = (21.7186, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 4, - label = "O-HCs(CsCsCs);HJ", - kinetics = ArrheniusEP( - A = (1.20136e+07, 'cm^3/(mol*s)'), - n = 2.47266, - alpha = 0, - E0 = (21.4759, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 5, - label = "O-HCds(H);HJ", - kinetics = ArrheniusEP( - A = (211470, 'cm^3/(mol*s)'), - n = 2.48131, - alpha = 0, - E0 = (28.7488, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 6, - label = "O-HCds(Cs);HJ", - kinetics = ArrheniusEP( - A = (1.77054e+06, 'cm^3/(mol*s)'), - n = 2.2995, - alpha = 0, - E0 = (27.1044, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 7, - label = "O-HCs(CdHH);HJ", - kinetics = ArrheniusEP( - A = (8.34234, 'cm^3/(mol*s)'), - n = 3.69086, - alpha = 0, - E0 = (14.8008, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 8, - label = "O-HCs(CdCsH);HJ", - kinetics = ArrheniusEP( - A = (86.3518, 'cm^3/(mol*s)'), - n = 3.29954, - alpha = 0, - E0 = (15.4575, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 9, - label = "O-HCs(CdCsCs);HJ", - kinetics = ArrheniusEP( - A = (61645, 'cm^3/(mol*s)'), - n = 2.05568, - alpha = 0, - E0 = (17.7975, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 10, - label = "O-HCs(CtHH);HJ", - kinetics = ArrheniusEP( - A = (389.816, 'cm^3/(mol*s)'), - n = 3.3844, - alpha = 0, - E0 = (15.9483, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 11, - label = "O-HCs(CtCsH);HJ", - kinetics = ArrheniusEP( - A = (135928, 'cm^3/(mol*s)'), - n = 2.59024, - alpha = 0, - E0 = (16.4688, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 12, - label = "O-HCs(CtCsCs);HJ", - kinetics = ArrheniusEP( - A = (178246, 'cm^3/(mol*s)'), - n = 2.81287, - alpha = 0, - E0 = (16.6331, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 13, - label = "O-Cs(HHH)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (33825, 'cm^3/(mol*s)'), - n = 2.90685, - alpha = 0, - E0 = (24.375, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)""", -) - -entry( - index = 14, - label = "O-Cs(HHH)Cs(CsHH);HJ", - kinetics = ArrheniusEP( - A = (552923, 'cm^3/(mol*s)'), - n = 2.23663, - alpha = 0, - E0 = (23.2701, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 15, - label = "O-Cs(HHH)Cs(CsCsH);HJ", - kinetics = ArrheniusEP( - A = (7919.31, 'cm^3/(mol*s)'), - n = 2.85451, - alpha = 0, - E0 = (22.9407, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 16, - label = "O-Cs(HHH)Cs(CsCsCs);HJ", - kinetics = ArrheniusEP( - A = (5310.83, 'cm^3/(mol*s)'), - n = 3.32233, - alpha = 0, - E0 = (21.1912, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 17, - label = "O-Cs(HHH)Cds(H);HJ", - kinetics = ArrheniusEP( - A = (5.84382e+09, 'cm^3/(mol*s)'), - n = 0.40855, - alpha = 0, - E0 = (30.3592, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 18, - label = "O-Cs(HHH)Cds(Cs);HJ", - kinetics = ArrheniusEP( - A = (2.01997e+11, 'cm^3/(mol*s)'), - n = 0.59721, - alpha = 0, - E0 = (31.5375, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 19, - label = "O-Cs(HHH)Cs(CdHH);HJ", - kinetics = ArrheniusEP( - A = (0.271178, 'cm^3/(mol*s)'), - n = 4.39592, - alpha = 0, - E0 = (14.8451, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 20, - label = "O-Cs(HHH)Cs(CdCsH);HJ", - kinetics = ArrheniusEP( - A = (39.8648, 'cm^3/(mol*s)'), - n = 3.10695, - alpha = 0, - E0 = (14.9909, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 21, - label = "O-Cs(HHH)Cs(CdCsCs);HJ", - kinetics = ArrheniusEP( - A = (7.27488, 'cm^3/(mol*s)'), - n = 3.93967, - alpha = 0, - E0 = (18.6481, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)""", -) - -entry( - index = 22, - label = "O-Cs(HHH)Cs(CtHH);HJ", - kinetics = ArrheniusEP( - A = (74.6326, 'cm^3/(mol*s)'), - n = 3.47951, - alpha = 0, - E0 = (16.8647, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 23, - label = "O-Cs(HHH)Cs(CtCsH);HJ", - kinetics = ArrheniusEP( - A = (2084.17, 'cm^3/(mol*s)'), - n = 2.71832, - alpha = 0, - E0 = (18.1929, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 24, - label = "O-Cs(HHH)Cs(CtCsCs);HJ", - kinetics = ArrheniusEP( - A = (3599.97, 'cm^3/(mol*s)'), - n = 3.2324, - alpha = 0, - E0 = (18.0013, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 26, - label = "O-Cs(CsHH)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (8855.14, 'cm^3/(mol*s)'), - n = 2.87556, - alpha = 0, - E0 = (22.3008, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 27, - label = "O-Cs(CsCsH)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (4.31229, 'cm^3/(mol*s)'), - n = 3.87313, - alpha = 0, - E0 = (22.7174, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 28, - label = "O-Cs(CsCsCs)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (1.02268, 'cm^3/(mol*s)'), - n = 4.01774, - alpha = 0, - E0 = (21.6109, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 29, - label = "O-Cds(H)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (20.283, 'cm^3/(mol*s)'), - n = 3.09138, - alpha = 0, - E0 = (24.8334, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 30, - label = "O-Cds(Cs)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (12.5685, 'cm^3/(mol*s)'), - n = 3.66046, - alpha = 0, - E0 = (26.2118, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 31, - label = "O-Cs(CdHH)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (131.885, 'cm^3/(mol*s)'), - n = 3.52145, - alpha = 0, - E0 = (21.8758, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 32, - label = "O-Cs(CdCsH)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (0.0459721, 'cm^3/(mol*s)'), - n = 4.358, - alpha = 0, - E0 = (20.8632, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 33, - label = "O-Cs(CdCsCs)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (0.000646694, 'cm^3/(mol*s)'), - n = 4.90628, - alpha = 0, - E0 = (24.5808, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)""", -) - -entry( - index = 35, - label = "O-Cs(CtCsH)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (0.731898, 'cm^3/(mol*s)'), - n = 4.2888, - alpha = 0, - E0 = (22.1527, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 37, - label = "O-HCs(HHH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (11.2231, 'cm^3/(mol*s)'), - n = 3.62912, - alpha = 0, - E0 = (39.2015, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 38, - label = "O-HCs(CsHH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (39.3494, 'cm^3/(mol*s)'), - n = 4.19271, - alpha = 0, - E0 = (40.7447, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 39, - label = "O-HCs(CsCsH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (1798.65, 'cm^3/(mol*s)'), - n = 3.18285, - alpha = 0, - E0 = (40.2407, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 40, - label = "O-HCs(CsCsCs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (747648, 'cm^3/(mol*s)'), - n = 2.3481, - alpha = 0, - E0 = (41.1119, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 41, - label = "O-HCds(H);CsJ-HHH", - kinetics = ArrheniusEP( - A = (3250.38, 'cm^3/(mol*s)'), - n = 3.24041, - alpha = 0, - E0 = (49.8535, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 42, - label = "O-HCds(Cs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (3.51813e+06, 'cm^3/(mol*s)'), - n = 1.59641, - alpha = 0, - E0 = (48.0894, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 43, - label = "O-HCs(CdHH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (0.0537217, 'cm^3/(mol*s)'), - n = 3.93783, - alpha = 0, - E0 = (32.0065, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 44, - label = "O-HCs(CdCsH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (1.29521e-08, 'cm^3/(mol*s)'), - n = 5.86437, - alpha = 0, - E0 = (38.1609, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 45, - label = "O-HCs(CdCsCs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (3.49022e-09, 'cm^3/(mol*s)'), - n = 6.15234, - alpha = 0, - E0 = (38.6267, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 46, - label = "O-HCs(CtHH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (401.198, 'cm^3/(mol*s)'), - n = 3.12619, - alpha = 0, - E0 = (33.2665, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 47, - label = "O-HCs(CtCsH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (2115.14, 'cm^3/(mol*s)'), - n = 3.15487, - alpha = 0, - E0 = (33.8102, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 48, - label = "O-HCs(CtCsCs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (76057.9, 'cm^3/(mol*s)'), - n = 1.88123, - alpha = 0, - E0 = (33.2447, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 51, - label = "O-HOs(H);HJ", - kinetics = ArrheniusEP( - A = (1.28437e+08, 'cm^3/(mol*s)'), - n = 1.83697, - alpha = 0, - E0 = (4.77337, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 52, - label = "O-Cs(HHH)O2s(H);HJ", - kinetics = ArrheniusEP( - A = (8.01017e+06, 'cm^3/(mol*s)'), - n = 1.98323, - alpha = 0, - E0 = (6.78234, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 53, - label = "O-HOs(Cs);HJ", - kinetics = ArrheniusEP( - A = (6.59061e+07, 'cm^3/(mol*s)'), - n = 1.81476, - alpha = 0, - E0 = (4.54109, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 54, - label = "O-Cs(HHH)O2s(Cs);HJ", - kinetics = ArrheniusEP( - A = (7.02751e+10, 'cm^3/(mol*s)'), - n = 0.29359, - alpha = 0, - E0 = (6.33989, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 55, - label = "O-HOs(H);CsJ-HHH", - kinetics = ArrheniusEP( - A = (44559.9, 'cm^3/(mol*s)'), - n = 2.58699, - alpha = 0, - E0 = (9.86623, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 56, - label = "O-HOs(Cs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (26526.7, 'cm^3/(mol*s)'), - n = 2.4453, - alpha = 0, - E0 = (9.7718, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 57, - label = "O-Cs(HHH)O2s(H);CsJ-HHH", - kinetics = ArrheniusEP( - A = (20989.5, 'cm^3/(mol*s)'), - n = 2.47358, - alpha = 0, - E0 = (13.6473, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)""", -) - -entry( - index = 58, - label = "O-Cs(HHH)O2s(Cs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (1.2996e+07, 'cm^3/(mol*s)'), - n = 1.07449, - alpha = 0, - E0 = (12.8322, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)""", -) - -entry( - index = 59, - label = "O-O2s(H)O2s(H);HJ", - kinetics = ArrheniusEP( - A = (3.73772e+06, 'cm^3/(mol*s)'), - n = 2.13626, - alpha = 0, - E0 = (8.88506, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 60, - label = "O-HOs(O2s);HJ", - kinetics = ArrheniusEP( - A = (7.17266e+08, 'cm^3/(mol*s)'), - n = 1.4407, - alpha = 0, - E0 = (4.33812, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 61, - label = "O-O2s(Cs)O2s(H);HJ", - kinetics = ArrheniusEP( - A = (2.95051e+06, 'cm^3/(mol*s)'), - n = 2.54316, - alpha = 0, - E0 = (8.72631, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 62, - label = "O-Cs(HHH)O2s(O2s);HJ", - kinetics = ArrheniusEP( - A = (9.56529e+07, 'cm^3/(mol*s)'), - n = 2.045, - alpha = 0, - E0 = (7.70275, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 64, - label = "O-O2s(H)O2s(Cs);HJ", - kinetics = ArrheniusEP( - A = (1.2409e+06, 'cm^3/(mol*s)'), - n = 2.35959, - alpha = 0, - E0 = (8.92478, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 67, - label = "O-O2s(Cs)O2s(Cs);HJ", - kinetics = ArrheniusEP( - A = (7.95424e+06, 'cm^3/(mol*s)'), - n = 2.71236, - alpha = 0, - E0 = (9.11699, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 69, - label = "O-O2s(H)O2s(H);CsJ-HHH", - kinetics = ArrheniusEP( - A = (1119.49, 'cm^3/(mol*s)'), - n = 3.06029, - alpha = 0, - E0 = (13.8761, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 70, - label = "O-HOs(O2s);CsJ-HHH", - kinetics = ArrheniusEP( - A = (17942.7, 'cm^3/(mol*s)'), - n = 2.60187, - alpha = 0, - E0 = (8.41087, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 71, - label = "O-O2s(H)O2s(Cs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (152659, 'cm^3/(mol*s)'), - n = 2.22409, - alpha = 0, - E0 = (14.0442, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 72, - label = "O-Cs(HHH)O2s(O2s);CsJ-HHH", - kinetics = ArrheniusEP( - A = (101433, 'cm^3/(mol*s)'), - n = 2.72306, - alpha = 0, - E0 = (13.7891, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 73, - label = "O-O2s(Cs)O2s(H);CsJ-HHH", - kinetics = ArrheniusEP( - A = (26016.1, 'cm^3/(mol*s)'), - n = 2.61392, - alpha = 0, - E0 = (15.0158, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 75, - label = "O-O2s(Cs)O2s(Cs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (98402.5, 'cm^3/(mol*s)'), - n = 2.87073, - alpha = 0, - E0 = (13.9466, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 77, - label = "O-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (0.00708537, 'cm^3/(mol*s)'), - n = 5.12614, - alpha = 0, - E0 = (44.8893, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 78, - label = "O-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (0.452921, 'cm^3/(mol*s)'), - n = 3.53834, - alpha = 0, - E0 = (44.5143, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 79, - label = "O-HH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (2.40815e-05, 'cm^3/(mol*s)'), - n = 5.13525, - alpha = 0, - E0 = (43.9651, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 80, - label = "O-HH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (6.87045e-06, 'cm^3/(mol*s)'), - n = 5.03769, - alpha = 0, - E0 = (41.7182, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 81, - label = "O-HH;CdsJ-H", - kinetics = ArrheniusEP( - A = (0.0147515, 'cm^3/(mol*s)'), - n = 4.11084, - alpha = 0, - E0 = (37.881, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 82, - label = "O-HH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (0.014133, 'cm^3/(mol*s)'), - n = 4.04095, - alpha = 0, - E0 = (37.0712, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 83, - label = "O-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (0.000337211, 'cm^3/(mol*s)'), - n = 4.79715, - alpha = 0, - E0 = (54.0636, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 84, - label = "O-HH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (0.000106961, 'cm^3/(mol*s)'), - n = 4.07435, - alpha = 0, - E0 = (51.1252, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 85, - label = "O-HH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (5.39936e-06, 'cm^3/(mol*s)'), - n = 4.75792, - alpha = 0, - E0 = (54.0086, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 86, - label = "O-HH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (0.000900586, 'cm^3/(mol*s)'), - n = 4.62782, - alpha = 0, - E0 = (52.544, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 87, - label = "O-HH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (0.000266769, 'cm^3/(mol*s)'), - n = 4.5494, - alpha = 0, - E0 = (50.9634, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 88, - label = "O-HH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (9.15707e-07, 'cm^3/(mol*s)'), - n = 5.48115, - alpha = 0, - E0 = (50.1267, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 89, - label = "O-Cs(HHH)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (2.02386e-06, 'cm^3/(mol*s)'), - n = 5.80487, - alpha = 0, - E0 = (41.8043, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 90, - label = "O-Cs(HHH)H;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (8.43164e-05, 'cm^3/(mol*s)'), - n = 4.81746, - alpha = 0, - E0 = (42.4259, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 91, - label = "O-Cs(HHH)H;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (2.62031e-09, 'cm^3/(mol*s)'), - n = 6.05127, - alpha = 0, - E0 = (41.1164, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 92, - label = "O-Cs(HHH)H;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (4.95558e-11, 'cm^3/(mol*s)'), - n = 6.18012, - alpha = 0, - E0 = (39.6262, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 93, - label = "O-Cs(HHH)H;CdsJ-H", - kinetics = ArrheniusEP( - A = (0.0166055, 'cm^3/(mol*s)'), - n = 3.78744, - alpha = 0, - E0 = (32.9424, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 94, - label = "O-Cs(HHH)H;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (0.00341995, 'cm^3/(mol*s)'), - n = 3.88799, - alpha = 0, - E0 = (33.7851, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 95, - label = "O-Cs(HHH)H;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (1.76802e-08, 'cm^3/(mol*s)'), - n = 6.23988, - alpha = 0, - E0 = (48.9367, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 96, - label = "O-Cs(HHH)H;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (1.44203e-07, 'cm^3/(mol*s)'), - n = 4.39147, - alpha = 0, - E0 = (47.0848, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 97, - label = "O-Cs(HHH)H;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (2.78109e-13, 'cm^3/(mol*s)'), - n = 7.37017, - alpha = 0, - E0 = (50.092, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)""", -) - -entry( - index = 98, - label = "O-Cs(HHH)H;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1.01409e-07, 'cm^3/(mol*s)'), - n = 5.81184, - alpha = 0, - E0 = (48.4515, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 99, - label = "O-Cs(HHH)H;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (1.75102e-08, 'cm^3/(mol*s)'), - n = 5.1553, - alpha = 0, - E0 = (47.0894, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 100, - label = "O-Cs(HHH)H;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (3.82635e-11, 'cm^3/(mol*s)'), - n = 6.50124, - alpha = 0, - E0 = (47.3836, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 102, - label = "O-Cs(CsHH)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (3.01263e-06, 'cm^3/(mol*s)'), - n = 5.88794, - alpha = 0, - E0 = (43.2039, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 103, - label = "O-Cs(CsCsH)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (1.23057e-06, 'cm^3/(mol*s)'), - n = 5.62998, - alpha = 0, - E0 = (44.4379, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 104, - label = "O-Cs(CsCsCs)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (3.02826e-06, 'cm^3/(mol*s)'), - n = 5.07693, - alpha = 0, - E0 = (45.5946, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 105, - label = "O-Cds(H)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (1.49946e-07, 'cm^3/(mol*s)'), - n = 5.60717, - alpha = 0, - E0 = (44.4058, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 106, - label = "O-Cds(Cs)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (4.83798e-09, 'cm^3/(mol*s)'), - n = 5.97622, - alpha = 0, - E0 = (43.9536, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 107, - label = "O-Cs(CdHH)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (3.1701e-05, 'cm^3/(mol*s)'), - n = 4.92691, - alpha = 0, - E0 = (41.6393, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 108, - label = "O-Cs(CdCsH)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (2.30403e-08, 'cm^3/(mol*s)'), - n = 5.77538, - alpha = 0, - E0 = (43.2947, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 109, - label = "O-Cs(CdCsCs)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (1.76943e-10, 'cm^3/(mol*s)'), - n = 6.31699, - alpha = 0, - E0 = (44.7354, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)""", -) - -entry( - index = 111, - label = "O-Cs(CtCsH)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (1.04813e-07, 'cm^3/(mol*s)'), - n = 5.68858, - alpha = 0, - E0 = (42.2366, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 113, - label = "O-HCs(HHH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (11.2231, 'cm^3/(mol*s)'), - n = 3.62912, - alpha = 0, - E0 = (39.2015, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 114, - label = "O-HCs(HHH);CsJ-CsHH", - kinetics = ArrheniusEP( - A = (17.6374, 'cm^3/(mol*s)'), - n = 3.76118, - alpha = 0, - E0 = (38.9976, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 115, - label = "O-HCs(HHH);CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (0.00208552, 'cm^3/(mol*s)'), - n = 4.62276, - alpha = 0, - E0 = (36.696, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 116, - label = "O-HCs(HHH);CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (0.002356, 'cm^3/(mol*s)'), - n = 4.14669, - alpha = 0, - E0 = (35.5629, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 117, - label = "O-HCs(HHH);CdsJ-H", - kinetics = ArrheniusEP( - A = (1.24935, 'cm^3/(mol*s)'), - n = 4.10349, - alpha = 0, - E0 = (33.1943, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 118, - label = "O-HCs(HHH);CdsJ-Cs", - kinetics = ArrheniusEP( - A = (154.741, 'cm^3/(mol*s)'), - n = 2.57143, - alpha = 0, - E0 = (32.2648, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 119, - label = "O-HCs(HHH);CsJ-CdHH", - kinetics = ArrheniusEP( - A = (0.0119654, 'cm^3/(mol*s)'), - n = 4.27768, - alpha = 0, - E0 = (45.4778, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 120, - label = "O-HCs(HHH);CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (8.84018e-11, 'cm^3/(mol*s)'), - n = 5.87274, - alpha = 0, - E0 = (48.0373, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 121, - label = "O-HCs(HHH);CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (1.68446e-15, 'cm^3/(mol*s)'), - n = 8.08814, - alpha = 0, - E0 = (49.0466, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 122, - label = "O-HCs(HHH);CsJ-CtHH", - kinetics = ArrheniusEP( - A = (5.10728, 'cm^3/(mol*s)'), - n = 3.60317, - alpha = 0, - E0 = (44.071, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 123, - label = "O-HCs(HHH);CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (0.0228734, 'cm^3/(mol*s)'), - n = 4.3476, - alpha = 0, - E0 = (42.5136, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 124, - label = "O-HCs(HHH);CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (0.00215301, 'cm^3/(mol*s)'), - n = 3.78307, - alpha = 0, - E0 = (40.9472, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 127, - label = "O-HH;OsJ-H", - kinetics = ArrheniusEP( - A = (14521.4, 'cm^3/(mol*s)'), - n = 2.91678, - alpha = 0, - E0 = (72.6138, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 128, - label = "O-Cs(HHH)H;OsJ-H", - kinetics = ArrheniusEP( - A = (11.0699, 'cm^3/(mol*s)'), - n = 3.50482, - alpha = 0, - E0 = (66.0387, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 129, - label = "O-HH;OsJ-Cs", - kinetics = ArrheniusEP( - A = (561.118, 'cm^3/(mol*s)'), - n = 3.18249, - alpha = 0, - E0 = (77.5712, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 130, - label = "O-Cs(HHH)H;OsJ-Cs", - kinetics = ArrheniusEP( - A = (1.05378, 'cm^3/(mol*s)'), - n = 3.66741, - alpha = 0, - E0 = (71.5519, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 131, - label = "O-HCs(HHH);OsJ-H", - kinetics = ArrheniusEP( - A = (27760.5, 'cm^3/(mol*s)'), - n = 2.90036, - alpha = 0, - E0 = (51.4343, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 132, - label = "O-HCs(HHH);OsJ-Cs", - kinetics = ArrheniusEP( - A = (1244.45, 'cm^3/(mol*s)'), - n = 3.04659, - alpha = 0, - E0 = (57.0105, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 133, - label = "O-Cs(HHH)Cs(HHH);OsJ-H", - kinetics = ArrheniusEP( - A = (2.32644e+07, 'cm^3/(mol*s)'), - n = 1.47906, - alpha = 0, - E0 = (52.3415, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)""", -) - -entry( - index = 134, - label = "O-Cs(HHH)Cs(HHH);OsJ-Cs", - kinetics = ArrheniusEP( - A = (117221, 'cm^3/(mol*s)'), - n = 1.9322, - alpha = 0, - E0 = (57.3728, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)""", -) - -entry( - index = 135, - label = "O-O2s(H)H;OsJ-H", - kinetics = ArrheniusEP( - A = (0.00278991, 'cm^3/(mol*s)'), - n = 4.75128, - alpha = 0, - E0 = (60.749, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 136, - label = "O-HH;OsJ-O2s", - kinetics = ArrheniusEP( - A = (0.0267498, 'cm^3/(mol*s)'), - n = 4.5091, - alpha = 0, - E0 = (87.3616, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 137, - label = "O-O2s(Cs)H;OsJ-H", - kinetics = ArrheniusEP( - A = (0.000781287, 'cm^3/(mol*s)'), - n = 5.15922, - alpha = 0, - E0 = (59.9826, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 138, - label = "O-Cs(HHH)H;OsJ-O2s", - kinetics = ArrheniusEP( - A = (1.54686e-05, 'cm^3/(mol*s)'), - n = 5.55622, - alpha = 0, - E0 = (82.0155, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 140, - label = "O-O2s(H)H;OsJ-Cs", - kinetics = ArrheniusEP( - A = (2.47435e-05, 'cm^3/(mol*s)'), - n = 5.26357, - alpha = 0, - E0 = (65.8518, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 143, - label = "O-O2s(Cs)H;OsJ-Cs", - kinetics = ArrheniusEP( - A = (2.92558e-06, 'cm^3/(mol*s)'), - n = 5.89053, - alpha = 0, - E0 = (65.4297, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 145, - label = "O-O2s(H)Cs(HHH);OsJ-H", - kinetics = ArrheniusEP( - A = (0.376691, 'cm^3/(mol*s)'), - n = 4.46709, - alpha = 0, - E0 = (48.0516, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 146, - label = "O-HCs(HHH);OsJ-O2s", - kinetics = ArrheniusEP( - A = (0.00368718, 'cm^3/(mol*s)'), - n = 4.90384, - alpha = 0, - E0 = (65.6429, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 147, - label = "O-O2s(H)Cs(HHH);OsJ-Cs", - kinetics = ArrheniusEP( - A = (1.37223, 'cm^3/(mol*s)'), - n = 3.91986, - alpha = 0, - E0 = (53.283, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", -) - -entry( - index = 148, - label = "O-Cs(HHH)Cs(HHH);OsJ-O2s", - kinetics = ArrheniusEP( - A = (13.1108, 'cm^3/(mol*s)'), - n = 3.71859, - alpha = 0, - E0 = (67.9505, 'kcal/mol'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CB0-QB3 (1DHR)""", -) - -entry( - index = 149, - label = "O-O2s(Cs)Cs(HHH);OsJ-H", + index = 37, + label = "O-HCs(HHH);CsJ-HHH", kinetics = ArrheniusEP( - A = (21552.6, 'cm^3/(mol*s)'), - n = 2.45745, + A = (11.2231, 'cm^3/(mol*s)'), + n = 3.62912, alpha = 0, - E0 = (48.299, 'kcal/mol'), + E0 = (39.2015, 'kcal/mol'), Tmin = (500, 'K'), Tmax = (2000, 'K'), ), @@ -1942,13 +22,13 @@ ) entry( - index = 151, - label = "O-O2s(Cs)Cs(HHH);OsJ-Cs", + index = 113, + label = "O-HCs(HHH);CsJ-HHH", kinetics = ArrheniusEP( - A = (0.0036016, 'cm^3/(mol*s)'), - n = 5.31614, + A = (11.2231, 'cm^3/(mol*s)'), + n = 3.62912, alpha = 0, - E0 = (16.0093, 'kcal/mol'), + E0 = (39.2015, 'kcal/mol'), Tmin = (500, 'K'), Tmax = (2000, 'K'), ), diff --git a/input/kinetics/families/Substitution_O/training/dictionary.txt b/input/kinetics/families/Substitution_O/training/dictionary.txt index e69de29bb2..42d84e28d9 100644 --- a/input/kinetics/families/Substitution_O/training/dictionary.txt +++ b/input/kinetics/families/Substitution_O/training/dictionary.txt @@ -0,0 +1,1846 @@ +H +multiplicity 2 +1 *3 H u1 p0 c0 + +CH4O +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +H2O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H6O +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H8O +1 *1 O u0 p2 c0 {2,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C4H10O +1 *1 O u0 p2 c0 {2,S} {15,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C2H4O +1 *1 O u0 p2 c0 {2,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C3H6O +1 *1 O u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H6O-2 +1 *1 O u0 p2 c0 {2,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C4H8O +1 *1 O u0 p2 c0 {2,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H10O +1 *1 O u0 p2 c0 {2,S} {16,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C5H9 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C3H4O +1 *1 O u0 p2 c0 {2,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} + +C3H3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C4H6O +1 *1 O u0 p2 c0 {2,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} + +C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C5H8O +1 *1 O u0 p2 c0 {2,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} + +C5H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +C2H6O-2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CH4O-2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} + +C3H8O-2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H10O-2 +1 *1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C5H12O +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C3H6O-3 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H8O-2 +1 *1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C4H8O-3 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C5H10O-2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C6H12O +1 *1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C4H6O-2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +C5H8O-2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C6H10O +1 *1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +C3H8O-3 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C2H6O-3 +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} + +C4H10O-3 +1 *1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C3H8O-4 +1 *1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 H u0 p0 c0 {1,S} + +C5H12O-2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C4H10O-4 +1 *1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {1,S} + +C3H6O-4 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C2H4O-2 +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {1,S} + +C4H8O-4 +1 *1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C3H6O-5 +1 *1 O u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {1,S} + +C4H8O-5 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C3H6O-6 +1 *1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {1,S} + +C5H10O-3 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C4H8O-6 +1 *1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {1,S} + +C6H12O-2 +1 *1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C5H10O-4 +1 *1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 *3 H u0 p0 c0 {1,S} + +C5H8O-3 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C4H6O-3 +1 *1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} + +CH3-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4O-3 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +H2O2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} + +HO +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH4O2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CH4O2-2 +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H6O2 +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C2H6O-4 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +H2O3 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *2 O u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +H2O2-2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H2O3-2 +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH4O3 +1 O u0 p2 c0 {2,S} {4,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 *2 O u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +CH4O2-3 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {2,S} + +CH4O3-2 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +CH4O3-3 +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +C2H6O3 +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 *1 O u0 p2 c0 {1,S} {2,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CH4O2-4 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +C2H6O2-2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +H2O-2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H-2 +multiplicity 2 +1 *2 H u1 p0 c0 + +C2H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H6O-5 +1 *1 O u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C3H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C3H8O-5 +1 *1 O u0 p2 c0 {2,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C4H9-2 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C4H10O-5 +1 *1 O u0 p2 c0 {2,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C2H3-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H4O-3 +1 *1 O u0 p2 c0 {2,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +C3H5-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H6O-7 +1 *1 O u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H5-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H6O-8 +1 *1 O u0 p2 c0 {2,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C4H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H8O-7 +1 *1 O u0 p2 c0 {2,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C5H9-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H10O-5 +1 *1 O u0 p2 c0 {2,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C3H3-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C3H4O-2 +1 *1 O u0 p2 c0 {2,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C4H6O-4 +1 *1 O u0 p2 c0 {2,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} + +C5H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +C5H8O-4 +1 *1 O u0 p2 c0 {2,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} + +CH4O-4 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} + +C3H8O-6 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H10O-6 +1 *1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C5H12O-3 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C3H6O-9 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H8O-8 +1 *1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C4H8O-9 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C5H10O-6 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C6H12O-3 +1 *1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C4H6O-5 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +C5H8O-5 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C6H10O-2 +1 *1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +C2H6O-6 +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} + +C3H8O-7 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C3H8O-8 +1 *1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *2 H u0 p0 c0 {1,S} + +C4H10O-7 +1 *1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C4H10O-8 +1 *1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *2 H u0 p0 c0 {1,S} + +C5H12O-4 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C2H4O-4 +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {1,S} + +C3H6O-10 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C3H6O-11 +1 *1 O u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {1,S} + +C4H8O-10 +1 *1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C3H6O-12 +1 *1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {1,S} + +C4H8O-11 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C4H8O-12 +1 *1 O u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {1,S} + +C5H10O-7 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C5H10O-8 +1 *1 O u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 *2 H u0 p0 c0 {1,S} + +C6H12O-4 +1 *1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C4H6O-6 +1 *1 O u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} + +C5H8O-6 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +HO-2 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O2-3 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH4O2-5 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CH3O-2 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH4O2-6 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +C2H6O2-3 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +H2O2-4 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H2O3-3 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 O u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +HO2-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2O3-4 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *1 O u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +CH4O2-7 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {2,S} + +CH4O3-4 +1 O u0 p2 c0 {2,S} {4,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 *3 O u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +CH4O3-5 +1 *1 O u0 p2 c0 {2,S} {4,S} +2 *3 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +CH4O3-6 +1 *3 O u0 p2 c0 {2,S} {4,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +C2H6O3-2 +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 *1 O u0 p2 c0 {1,S} {2,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CH4O2-8 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +C2H6O2-4 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/Substitution_O/training/reactions.py b/input/kinetics/families/Substitution_O/training/reactions.py index 788a50cdbf..9cf2946a42 100644 --- a/input/kinetics/families/Substitution_O/training/reactions.py +++ b/input/kinetics/families/Substitution_O/training/reactions.py @@ -7,3 +7,2611 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "H + CH4O <=> H2O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (39.0416, 'cm^3/(mol*s)'), + n = 4.3597, + Ea = (79.9065, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(HHH);HJ +""", +) + +entry( + index = 2, + label = "H + C2H6O <=> H2O + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5567.88, 'cm^3/(mol*s)'), + n = 3.20344, + Ea = (85.6473, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CsHH);HJ +""", +) + +entry( + index = 3, + label = "H + C3H8O <=> H2O + C3H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (114441, 'cm^3/(mol*s)'), + n = 2.92889, + Ea = (90.8706, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CsCsH);HJ +""", +) + +entry( + index = 4, + label = "H + C4H10O <=> H2O + C4H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.20136e+07, 'cm^3/(mol*s)'), + n = 2.47266, + Ea = (89.8552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CsCsCs);HJ +""", +) + +entry( + index = 5, + label = "H + C2H4O <=> H2O + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (211470, 'cm^3/(mol*s)'), + n = 2.48131, + Ea = (120.285, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCds(H);HJ +""", +) + +entry( + index = 6, + label = "H + C3H6O <=> H2O + C3H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.77054e+06, 'cm^3/(mol*s)'), + n = 2.2995, + Ea = (113.405, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCds(Cs);HJ +""", +) + +entry( + index = 7, + label = "H + C3H6O-2 <=> H2O + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.34234, 'cm^3/(mol*s)'), + n = 3.69086, + Ea = (61.9265, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CdHH);HJ +""", +) + +entry( + index = 8, + label = "H + C4H8O <=> H2O + C4H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (86.3518, 'cm^3/(mol*s)'), + n = 3.29954, + Ea = (64.6742, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CdCsH);HJ +""", +) + +entry( + index = 9, + label = "H + C5H10O <=> H2O + C5H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (61645, 'cm^3/(mol*s)'), + n = 2.05568, + Ea = (74.4647, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CdCsCs);HJ +""", +) + +entry( + index = 10, + label = "H + C3H4O <=> H2O + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (389.816, 'cm^3/(mol*s)'), + n = 3.3844, + Ea = (66.7277, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CtHH);HJ +""", +) + +entry( + index = 11, + label = "H + C4H6O <=> H2O + C4H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (135928, 'cm^3/(mol*s)'), + n = 2.59024, + Ea = (68.9055, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CtCsH);HJ +""", +) + +entry( + index = 12, + label = "H + C5H8O <=> H2O + C5H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (178246, 'cm^3/(mol*s)'), + n = 2.81287, + Ea = (69.5929, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CtCsCs);HJ +""", +) + +entry( + index = 13, + label = "H + C2H6O-2 <=> CH4O-2 + CH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (67650, 'cm^3/(mol*s)'), + n = 2.90685, + Ea = (101.985, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)Cs(HHH);HJ +""", +) + +entry( + index = 14, + label = "H + C3H8O-2 <=> CH4O-2 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (552923, 'cm^3/(mol*s)'), + n = 2.23663, + Ea = (97.3621, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)Cs(CsHH);HJ +""", +) + +entry( + index = 15, + label = "H + C4H10O-2 <=> CH4O-2 + C3H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7919.31, 'cm^3/(mol*s)'), + n = 2.85451, + Ea = (95.9839, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)Cs(CsCsH);HJ +""", +) + +entry( + index = 16, + label = "H + C5H12O <=> CH4O-2 + C4H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5310.83, 'cm^3/(mol*s)'), + n = 3.32233, + Ea = (88.664, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)Cs(CsCsCs);HJ +""", +) + +entry( + index = 17, + label = "H + C3H6O-3 <=> CH4O-2 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.84382e+09, 'cm^3/(mol*s)'), + n = 0.40855, + Ea = (127.023, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)Cds(H);HJ +""", +) + +entry( + index = 18, + label = "H + C4H8O-2 <=> CH4O-2 + C3H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.01997e+11, 'cm^3/(mol*s)'), + n = 0.59721, + Ea = (131.953, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)Cds(Cs);HJ +""", +) + +entry( + index = 19, + label = "H + C4H8O-3 <=> CH4O-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.271178, 'cm^3/(mol*s)'), + n = 4.39592, + Ea = (62.1119, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)Cs(CdHH);HJ +""", +) + +entry( + index = 20, + label = "H + C5H10O-2 <=> CH4O-2 + C4H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (39.8648, 'cm^3/(mol*s)'), + n = 3.10695, + Ea = (62.7219, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)Cs(CdCsH);HJ +""", +) + +entry( + index = 21, + label = "H + C6H12O <=> CH4O-2 + C5H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.27488, 'cm^3/(mol*s)'), + n = 3.93967, + Ea = (78.0237, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)Cs(CdCsCs);HJ +""", +) + +entry( + index = 22, + label = "H + C4H6O-2 <=> CH4O-2 + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (74.6326, 'cm^3/(mol*s)'), + n = 3.47951, + Ea = (70.5619, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)Cs(CtHH);HJ +""", +) + +entry( + index = 23, + label = "H + C5H8O-2 <=> CH4O-2 + C4H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2084.17, 'cm^3/(mol*s)'), + n = 2.71832, + Ea = (76.1191, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)Cs(CtCsH);HJ +""", +) + +entry( + index = 24, + label = "H + C6H10O <=> CH4O-2 + C5H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3599.97, 'cm^3/(mol*s)'), + n = 3.2324, + Ea = (75.3174, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)Cs(CtCsCs);HJ +""", +) + +entry( + index = 25, + label = "H + C3H8O-3 <=> C2H6O-3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8855.14, 'cm^3/(mol*s)'), + n = 2.87556, + Ea = (93.3065, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(CsHH)Cs(HHH);HJ +""", +) + +entry( + index = 26, + label = "H + C4H10O-3 <=> C3H8O-4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.31229, 'cm^3/(mol*s)'), + n = 3.87313, + Ea = (95.0496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(CsCsH)Cs(HHH);HJ +""", +) + +entry( + index = 27, + label = "H + C5H12O-2 <=> C4H10O-4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.02268, 'cm^3/(mol*s)'), + n = 4.01774, + Ea = (90.42, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(CsCsCs)Cs(HHH);HJ +""", +) + +entry( + index = 28, + label = "H + C3H6O-4 <=> C2H4O-2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (20.283, 'cm^3/(mol*s)'), + n = 3.09138, + Ea = (103.903, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cds(H)Cs(HHH);HJ +""", +) + +entry( + index = 29, + label = "H + C4H8O-4 <=> C3H6O-5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (12.5685, 'cm^3/(mol*s)'), + n = 3.66046, + Ea = (109.67, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cds(Cs)Cs(HHH);HJ +""", +) + +entry( + index = 30, + label = "H + C4H8O-5 <=> C3H6O-6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (131.885, 'cm^3/(mol*s)'), + n = 3.52145, + Ea = (91.5283, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(CdHH)Cs(HHH);HJ +""", +) + +entry( + index = 31, + label = "H + C5H10O-3 <=> C4H8O-6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0459721, 'cm^3/(mol*s)'), + n = 4.358, + Ea = (87.2916, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(CdCsH)Cs(HHH);HJ +""", +) + +entry( + index = 32, + label = "H + C6H12O-2 <=> C5H10O-4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000646694, 'cm^3/(mol*s)'), + n = 4.90628, + Ea = (102.846, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(CdCsCs)Cs(HHH);HJ +""", +) + +entry( + index = 33, + label = "H + C5H8O-3 <=> C4H6O-3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.731898, 'cm^3/(mol*s)'), + n = 4.2888, + Ea = (92.6869, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(CtCsH)Cs(HHH);HJ +""", +) + +entry( + index = 34, + label = "C2H6O + CH3-2 <=> CH4O-3 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (39.3494, 'cm^3/(mol*s)'), + n = 4.19271, + Ea = (170.476, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CsHH);CsJ-HHH +""", +) + +entry( + index = 35, + label = "C3H8O + CH3-2 <=> CH4O-3 + C3H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1798.65, 'cm^3/(mol*s)'), + n = 3.18285, + Ea = (168.367, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CsCsH);CsJ-HHH +""", +) + +entry( + index = 36, + label = "C4H10O + CH3-2 <=> CH4O-3 + C4H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (747648, 'cm^3/(mol*s)'), + n = 2.3481, + Ea = (172.012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CsCsCs);CsJ-HHH +""", +) + +entry( + index = 37, + label = "C2H4O + CH3-2 <=> CH4O-3 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3250.38, 'cm^3/(mol*s)'), + n = 3.24041, + Ea = (208.587, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCds(H);CsJ-HHH +""", +) + +entry( + index = 38, + label = "C3H6O + CH3-2 <=> CH4O-3 + C3H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.51813e+06, 'cm^3/(mol*s)'), + n = 1.59641, + Ea = (201.206, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCds(Cs);CsJ-HHH +""", +) + +entry( + index = 39, + label = "C3H6O-2 + CH3-2 <=> CH4O-3 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0537217, 'cm^3/(mol*s)'), + n = 3.93783, + Ea = (133.915, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CdHH);CsJ-HHH +""", +) + +entry( + index = 40, + label = "C4H8O + CH3-2 <=> CH4O-3 + C4H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.29521e-08, 'cm^3/(mol*s)'), + n = 5.86437, + Ea = (159.665, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CdCsH);CsJ-HHH +""", +) + +entry( + index = 41, + label = "C5H10O + CH3-2 <=> CH4O-3 + C5H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.49022e-09, 'cm^3/(mol*s)'), + n = 6.15234, + Ea = (161.614, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CdCsCs);CsJ-HHH +""", +) + +entry( + index = 42, + label = "C3H4O + CH3-2 <=> CH4O-3 + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (401.198, 'cm^3/(mol*s)'), + n = 3.12619, + Ea = (139.187, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CtHH);CsJ-HHH +""", +) + +entry( + index = 43, + label = "C4H6O + CH3-2 <=> CH4O-3 + C4H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2115.14, 'cm^3/(mol*s)'), + n = 3.15487, + Ea = (141.462, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CtCsH);CsJ-HHH +""", +) + +entry( + index = 44, + label = "C5H8O + CH3-2 <=> CH4O-3 + C5H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (76057.9, 'cm^3/(mol*s)'), + n = 1.88123, + Ea = (139.096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(CtCsCs);CsJ-HHH +""", +) + +entry( + index = 45, + label = "H + H2O2 <=> H2O + HO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.56874e+08, 'cm^3/(mol*s)'), + n = 1.83697, + Ea = (19.9718, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HOs(H);HJ +""", +) + +entry( + index = 46, + label = "H + CH4O2 <=> CH4O-2 + HO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.01017e+06, 'cm^3/(mol*s)'), + n = 1.98323, + Ea = (28.3773, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)O2s(H);HJ +""", +) + +entry( + index = 47, + label = "H + CH4O2-2 <=> H2O + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.59061e+07, 'cm^3/(mol*s)'), + n = 1.81476, + Ea = (18.9999, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HOs(Cs);HJ +""", +) + +entry( + index = 48, + label = "H + C2H6O2 <=> CH4O-2 + CH3O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.4055e+11, 'cm^3/(mol*s)'), + n = 0.29359, + Ea = (26.5261, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)O2s(Cs);HJ +""", +) + +entry( + index = 49, + label = "H2O2 + CH3-2 <=> CH4O-3 + HO", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (89119.8, 'cm^3/(mol*s)'), + n = 2.58699, + Ea = (41.2803, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HOs(H);CsJ-HHH +""", +) + +entry( + index = 50, + label = "CH4O2-2 + CH3-2 <=> CH4O-3 + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (26526.7, 'cm^3/(mol*s)'), + n = 2.4453, + Ea = (40.8852, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HOs(Cs);CsJ-HHH +""", +) + +entry( + index = 51, + label = "CH4O2 + CH3-2 <=> C2H6O-4 + HO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (20989.5, 'cm^3/(mol*s)'), + n = 2.47358, + Ea = (57.1003, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)O2s(H);CsJ-HHH +""", +) + +entry( + index = 52, + label = "CH3-2 + C2H6O2 <=> C2H6O-4 + CH3O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.5992e+07, 'cm^3/(mol*s)'), + n = 1.07449, + Ea = (53.6899, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)O2s(Cs);CsJ-HHH +""", +) + +entry( + index = 53, + label = "H + H2O3 <=> H2O2-2 + HO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.73772e+06, 'cm^3/(mol*s)'), + n = 2.13626, + Ea = (37.1751, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(H)O2s(H);HJ +""", +) + +entry( + index = 54, + label = "H + H2O3-2 <=> H2O + HO2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.17266e+08, 'cm^3/(mol*s)'), + n = 1.4407, + Ea = (18.1507, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-HOs(O2s);HJ +""", +) + +entry( + index = 55, + label = "H + CH4O3 <=> CH4O2-3 + HO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.95051e+06, 'cm^3/(mol*s)'), + n = 2.54316, + Ea = (36.5109, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(Cs)O2s(H);HJ +""", +) + +entry( + index = 56, + label = "H + CH4O3-2 <=> CH4O-2 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.56529e+07, 'cm^3/(mol*s)'), + n = 2.045, + Ea = (32.2283, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-Cs(HHH)O2s(O2s);HJ +""", +) + +entry( + index = 57, + label = "H + CH4O3-3 <=> H2O2-2 + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2409e+06, 'cm^3/(mol*s)'), + n = 2.35959, + Ea = (37.3413, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(H)O2s(Cs);HJ +""", +) + +entry( + index = 58, + label = "H + C2H6O3 <=> CH4O2-3 + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.95424e+06, 'cm^3/(mol*s)'), + n = 2.71236, + Ea = (38.1455, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(Cs)O2s(Cs);HJ +""", +) + +entry( + index = 59, + label = "H2O3 + CH3-2 <=> CH4O2-4 + HO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1119.49, 'cm^3/(mol*s)'), + n = 3.06029, + Ea = (58.0576, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(H)O2s(H);CsJ-HHH +""", +) + +entry( + index = 60, + label = "H2O3-2 + CH3-2 <=> CH4O-3 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17942.7, 'cm^3/(mol*s)'), + n = 2.60187, + Ea = (35.1911, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-HOs(O2s);CsJ-HHH +""", +) + +entry( + index = 61, + label = "CH4O3-3 + CH3-2 <=> CH4O2-4 + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (152659, 'cm^3/(mol*s)'), + n = 2.22409, + Ea = (58.7609, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(H)O2s(Cs);CsJ-HHH +""", +) + +entry( + index = 62, + label = "CH4O3-2 + CH3-2 <=> C2H6O-4 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (101433, 'cm^3/(mol*s)'), + n = 2.72306, + Ea = (57.6936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-Cs(HHH)O2s(O2s);CsJ-HHH +""", +) + +entry( + index = 63, + label = "CH4O3 + CH3-2 <=> C2H6O2-2 + HO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (26016.1, 'cm^3/(mol*s)'), + n = 2.61392, + Ea = (62.8261, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(Cs)O2s(H);CsJ-HHH +""", +) + +entry( + index = 64, + label = "CH3-2 + C2H6O3 <=> C2H6O2-2 + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (98402.5, 'cm^3/(mol*s)'), + n = 2.87073, + Ea = (58.3526, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(Cs)O2s(Cs);CsJ-HHH +""", +) + +entry( + index = 65, + label = "H2O-2 + CH3-2 <=> CH4O-3 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0141707, 'cm^3/(mol*s)'), + n = 5.12614, + Ea = (187.817, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HH;CsJ-HHH +""", +) + +entry( + index = 66, + label = "H2O-2 + C2H5-2 <=> C2H6O-5 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.905842, 'cm^3/(mol*s)'), + n = 3.53834, + Ea = (186.248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HH;CsJ-CsHH +""", +) + +entry( + index = 67, + label = "H2O-2 + C3H7-2 <=> C3H8O-5 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.8163e-05, 'cm^3/(mol*s)'), + n = 5.13525, + Ea = (183.95, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HH;CsJ-CsCsH +""", +) + +entry( + index = 68, + label = "H2O-2 + C4H9-2 <=> C4H10O-5 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.37409e-05, 'cm^3/(mol*s)'), + n = 5.03769, + Ea = (174.549, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HH;CsJ-CsCsCs +""", +) + +entry( + index = 69, + label = "H2O-2 + C2H3-2 <=> C2H4O-3 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.029503, 'cm^3/(mol*s)'), + n = 4.11084, + Ea = (158.494, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HH;CdsJ-H +""", +) + +entry( + index = 70, + label = "H2O-2 + C3H5-3 <=> C3H6O-7 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.028266, 'cm^3/(mol*s)'), + n = 4.04095, + Ea = (155.106, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HH;CdsJ-Cs +""", +) + +entry( + index = 71, + label = "H2O-2 + C3H5-4 <=> C3H6O-8 + H-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (0.00134884, 'cm^3/(mol*s)'), + n = 4.79715, + Ea = (226.202, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HH;CsJ-CdHH +""", +) + +entry( + index = 72, + label = "H2O-2 + C4H7-2 <=> C4H8O-7 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000213922, 'cm^3/(mol*s)'), + n = 4.07435, + Ea = (213.908, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HH;CsJ-CdCsH +""", +) + +entry( + index = 73, + label = "H2O-2 + C5H9-2 <=> C5H10O-5 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.07987e-05, 'cm^3/(mol*s)'), + n = 4.75792, + Ea = (225.972, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HH;CsJ-CdCsCs +""", +) + +entry( + index = 74, + label = "H2O-2 + C3H3-2 <=> C3H4O-2 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00180117, 'cm^3/(mol*s)'), + n = 4.62782, + Ea = (219.844, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HH;CsJ-CtHH +""", +) + +entry( + index = 75, + label = "H2O-2 + C4H5-2 <=> C4H6O-4 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000533538, 'cm^3/(mol*s)'), + n = 4.5494, + Ea = (213.231, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HH;CsJ-CtCsH +""", +) + +entry( + index = 76, + label = "H2O-2 + C5H7-2 <=> C5H8O-4 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.83141e-06, 'cm^3/(mol*s)'), + n = 5.48115, + Ea = (209.73, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HH;CsJ-CtCsCs +""", +) + +entry( + index = 77, + label = "CH4O-4 + CH3-2 <=> C2H6O-4 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.02386e-06, 'cm^3/(mol*s)'), + n = 5.80487, + Ea = (174.909, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)H;CsJ-HHH +""", +) + +entry( + index = 78, + label = "CH4O-4 + C2H5-2 <=> C3H8O-6 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.43164e-05, 'cm^3/(mol*s)'), + n = 4.81746, + Ea = (177.51, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)H;CsJ-CsHH +""", +) + +entry( + index = 79, + label = "CH4O-4 + C3H7-2 <=> C4H10O-6 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.62031e-09, 'cm^3/(mol*s)'), + n = 6.05127, + Ea = (172.031, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)H;CsJ-CsCsH +""", +) + +entry( + index = 80, + label = "CH4O-4 + C4H9-2 <=> C5H12O-3 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.95558e-11, 'cm^3/(mol*s)'), + n = 6.18012, + Ea = (165.796, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)H;CsJ-CsCsCs +""", +) + +entry( + index = 81, + label = "C2H3-2 + CH4O-4 <=> C3H6O-9 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0166055, 'cm^3/(mol*s)'), + n = 3.78744, + Ea = (137.831, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)H;CdsJ-H +""", +) + +entry( + index = 82, + label = "CH4O-4 + C3H5-3 <=> C4H8O-8 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00341995, 'cm^3/(mol*s)'), + n = 3.88799, + Ea = (141.357, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)H;CdsJ-Cs +""", +) + +entry( + index = 83, + label = "CH4O-4 + C3H5-4 <=> C4H8O-9 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.53604e-08, 'cm^3/(mol*s)'), + n = 6.23988, + Ea = (204.751, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)H;CsJ-CdHH +""", +) + +entry( + index = 84, + label = "CH4O-4 + C4H7-2 <=> C5H10O-6 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.44203e-07, 'cm^3/(mol*s)'), + n = 4.39147, + Ea = (197.003, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)H;CsJ-CdCsH +""", +) + +entry( + index = 85, + label = "CH4O-4 + C5H9-2 <=> C6H12O-3 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.78109e-13, 'cm^3/(mol*s)'), + n = 7.37017, + Ea = (209.585, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)H;CsJ-CdCsCs +""", +) + +entry( + index = 86, + label = "C3H3-2 + CH4O-4 <=> C4H6O-5 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.01409e-07, 'cm^3/(mol*s)'), + n = 5.81184, + Ea = (202.721, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)H;CsJ-CtHH +""", +) + +entry( + index = 87, + label = "C4H5-2 + CH4O-4 <=> C5H8O-5 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.75102e-08, 'cm^3/(mol*s)'), + n = 5.1553, + Ea = (197.022, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)H;CsJ-CtCsH +""", +) + +entry( + index = 88, + label = "C5H7-2 + CH4O-4 <=> C6H10O-2 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.82635e-11, 'cm^3/(mol*s)'), + n = 6.50124, + Ea = (198.253, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)H;CsJ-CtCsCs +""", +) + +entry( + index = 89, + label = "C2H6O-6 + CH3-2 <=> C3H8O-7 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.01263e-06, 'cm^3/(mol*s)'), + n = 5.88794, + Ea = (180.765, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(CsHH)H;CsJ-HHH +""", +) + +entry( + index = 90, + label = "C3H8O-8 + CH3-2 <=> C4H10O-7 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.23057e-06, 'cm^3/(mol*s)'), + n = 5.62998, + Ea = (185.928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(CsCsH)H;CsJ-HHH +""", +) + +entry( + index = 91, + label = "C4H10O-8 + CH3-2 <=> C5H12O-4 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.02826e-06, 'cm^3/(mol*s)'), + n = 5.07693, + Ea = (190.768, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(CsCsCs)H;CsJ-HHH +""", +) + +entry( + index = 92, + label = "C2H4O-4 + CH3-2 <=> C3H6O-10 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.49946e-07, 'cm^3/(mol*s)'), + n = 5.60717, + Ea = (185.794, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cds(H)H;CsJ-HHH +""", +) + +entry( + index = 93, + label = "C3H6O-11 + CH3-2 <=> C4H8O-10 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.83798e-09, 'cm^3/(mol*s)'), + n = 5.97622, + Ea = (183.902, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cds(Cs)H;CsJ-HHH +""", +) + +entry( + index = 94, + label = "C3H6O-12 + CH3-2 <=> C4H8O-11 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.1701e-05, 'cm^3/(mol*s)'), + n = 4.92691, + Ea = (174.219, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(CdHH)H;CsJ-HHH +""", +) + +entry( + index = 95, + label = "C4H8O-12 + CH3-2 <=> C5H10O-7 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.30403e-08, 'cm^3/(mol*s)'), + n = 5.77538, + Ea = (181.145, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(CdCsH)H;CsJ-HHH +""", +) + +entry( + index = 96, + label = "C5H10O-8 + CH3-2 <=> C6H12O-4 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.76943e-10, 'cm^3/(mol*s)'), + n = 6.31699, + Ea = (187.173, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(CdCsCs)H;CsJ-HHH +""", +) + +entry( + index = 97, + label = "C4H6O-6 + CH3-2 <=> C5H8O-6 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.04813e-07, 'cm^3/(mol*s)'), + n = 5.68858, + Ea = (176.718, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(CtCsH)H;CsJ-HHH +""", +) + +entry( + index = 98, + label = "CH4O + C2H5-2 <=> C2H6O-5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17.6374, 'cm^3/(mol*s)'), + n = 3.76118, + Ea = (163.166, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(HHH);CsJ-CsHH +""", +) + +entry( + index = 99, + label = "CH4O + C3H7-2 <=> C3H8O-5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00208552, 'cm^3/(mol*s)'), + n = 4.62276, + Ea = (153.536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(HHH);CsJ-CsCsH +""", +) + +entry( + index = 100, + label = "CH4O + C4H9-2 <=> C4H10O-5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.002356, 'cm^3/(mol*s)'), + n = 4.14669, + Ea = (148.795, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(HHH);CsJ-CsCsCs +""", +) + +entry( + index = 101, + label = "C2H3-2 + CH4O <=> C2H4O-3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.24935, 'cm^3/(mol*s)'), + n = 4.10349, + Ea = (138.885, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(HHH);CdsJ-H +""", +) + +entry( + index = 102, + label = "CH4O + C3H5-3 <=> C3H6O-7 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (154.741, 'cm^3/(mol*s)'), + n = 2.57143, + Ea = (134.996, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(HHH);CdsJ-Cs +""", +) + +entry( + index = 103, + label = "CH4O + C3H5-4 <=> C3H6O-8 + CH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0239308, 'cm^3/(mol*s)'), + n = 4.27768, + Ea = (190.279, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(HHH);CsJ-CdHH +""", +) + +entry( + index = 104, + label = "CH4O + C4H7-2 <=> C4H8O-7 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.84018e-11, 'cm^3/(mol*s)'), + n = 5.87274, + Ea = (200.988, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(HHH);CsJ-CdCsH +""", +) + +entry( + index = 105, + label = "CH4O + C5H9-2 <=> C5H10O-5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.68446e-15, 'cm^3/(mol*s)'), + n = 8.08814, + Ea = (205.211, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(HHH);CsJ-CdCsCs +""", +) + +entry( + index = 106, + label = "C3H3-2 + CH4O <=> C3H4O-2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.10728, 'cm^3/(mol*s)'), + n = 3.60317, + Ea = (184.393, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(HHH);CsJ-CtHH +""", +) + +entry( + index = 107, + label = "C4H5-2 + CH4O <=> C4H6O-4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0228734, 'cm^3/(mol*s)'), + n = 4.3476, + Ea = (177.877, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(HHH);CsJ-CtCsH +""", +) + +entry( + index = 108, + label = "C5H7-2 + CH4O <=> C5H8O-4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00215301, 'cm^3/(mol*s)'), + n = 3.78307, + Ea = (171.323, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(HHH);CsJ-CtCsCs +""", +) + +entry( + index = 109, + label = "HO-2 + H2O-2 <=> H2O2-3 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (29042.8, 'cm^3/(mol*s)'), + n = 2.91678, + Ea = (303.816, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HH;OsJ-H +""", +) + +entry( + index = 110, + label = "HO-2 + CH4O-4 <=> CH4O2-5 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11.0699, 'cm^3/(mol*s)'), + n = 3.50482, + Ea = (276.306, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)H;OsJ-H +""", +) + +entry( + index = 111, + label = "H2O-2 + CH3O-2 <=> CH4O2-6 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1122.24, 'cm^3/(mol*s)'), + n = 3.18249, + Ea = (324.558, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HH;OsJ-Cs +""", +) + +entry( + index = 112, + label = "CH4O-4 + CH3O-2 <=> C2H6O2-3 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.05378, 'cm^3/(mol*s)'), + n = 3.66741, + Ea = (299.373, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)H;OsJ-Cs +""", +) + +entry( + index = 113, + label = "HO-2 + CH4O <=> H2O2-3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (27760.5, 'cm^3/(mol*s)'), + n = 2.90036, + Ea = (215.201, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(HHH);OsJ-H +""", +) + +entry( + index = 114, + label = "CH4O + CH3O-2 <=> CH4O2-6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1244.45, 'cm^3/(mol*s)'), + n = 3.04659, + Ea = (238.532, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Converted to training reaction from rate rule: O-HCs(HHH);OsJ-Cs +""", +) + +entry( + index = 115, + label = "HO-2 + C2H6O-2 <=> CH4O2-5 + CH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.65288e+07, 'cm^3/(mol*s)'), + n = 1.47906, + Ea = (218.997, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)Cs(HHH);OsJ-H +""", +) + +entry( + index = 116, + label = "CH3O-2 + C2H6O-2 <=> C2H6O2-3 + CH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (234442, 'cm^3/(mol*s)'), + n = 1.9322, + Ea = (240.048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)""", + longDesc = +u""" +Converted to training reaction from rate rule: O-Cs(HHH)Cs(HHH);OsJ-Cs +""", +) + +entry( + index = 117, + label = "HO-2 + H2O2-4 <=> H2O3-3 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00278991, 'cm^3/(mol*s)'), + n = 4.75128, + Ea = (254.174, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(H)H;OsJ-H +""", +) + +entry( + index = 118, + label = "HO2-2 + H2O-2 <=> H2O3-4 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0267498, 'cm^3/(mol*s)'), + n = 4.5091, + Ea = (365.521, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-HH;OsJ-O2s +""", +) + +entry( + index = 119, + label = "HO-2 + CH4O2-7 <=> CH4O3-4 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000781287, 'cm^3/(mol*s)'), + n = 5.15922, + Ea = (250.967, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(Cs)H;OsJ-H +""", +) + +entry( + index = 120, + label = "HO2-2 + CH4O-4 <=> CH4O3-5 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.54686e-05, 'cm^3/(mol*s)'), + n = 5.55622, + Ea = (343.153, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-Cs(HHH)H;OsJ-O2s +""", +) + +entry( + index = 121, + label = "H2O2-4 + CH3O-2 <=> CH4O3-6 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.47435e-05, 'cm^3/(mol*s)'), + n = 5.26357, + Ea = (275.524, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(H)H;OsJ-Cs +""", +) + +entry( + index = 122, + label = "CH4O2-7 + CH3O-2 <=> C2H6O3-2 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.92558e-06, 'cm^3/(mol*s)'), + n = 5.89053, + Ea = (273.758, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(Cs)H;OsJ-Cs +""", +) + +entry( + index = 123, + label = "HO-2 + CH4O2-8 <=> H2O3-3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.376691, 'cm^3/(mol*s)'), + n = 4.46709, + Ea = (201.048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(H)Cs(HHH);OsJ-H +""", +) + +entry( + index = 124, + label = "HO2-2 + CH4O <=> H2O3-4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00368718, 'cm^3/(mol*s)'), + n = 4.90384, + Ea = (274.65, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-HCs(HHH);OsJ-O2s +""", +) + +entry( + index = 125, + label = "CH4O2-8 + CH3O-2 <=> CH4O3-6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.37223, 'cm^3/(mol*s)'), + n = 3.91986, + Ea = (222.936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(H)Cs(HHH);OsJ-Cs +""", +) + +entry( + index = 126, + label = "HO2-2 + C2H6O-2 <=> CH4O3-5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13.1108, 'cm^3/(mol*s)'), + n = 3.71859, + Ea = (284.305, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-Cs(HHH)Cs(HHH);OsJ-O2s +""", +) + +entry( + index = 127, + label = "HO-2 + C2H6O2-4 <=> CH4O3-4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21552.6, 'cm^3/(mol*s)'), + n = 2.45745, + Ea = (202.083, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(Cs)Cs(HHH);OsJ-H +""", +) + +entry( + index = 128, + label = "CH3O-2 + C2H6O2-4 <=> C2H6O3-2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0036016, 'cm^3/(mol*s)'), + n = 5.31614, + Ea = (66.9829, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: O-O2s(Cs)Cs(HHH);OsJ-Cs +""", +) + From e848551c3de4bd131a12bae013f02e9212edd5e9 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 13:03:53 -0400 Subject: [PATCH 34/68] SubstitutionS rules to training reactions --- .../kinetics/families/SubstitutionS/groups.py | 1239 +++---- .../kinetics/families/SubstitutionS/rules.py | 2420 +------------- .../SubstitutionS/training/dictionary.txt | 2049 ++++++++++++ .../SubstitutionS/training/reactions.py | 2940 +++++++++++++++++ 4 files changed, 5619 insertions(+), 3029 deletions(-) diff --git a/input/kinetics/families/SubstitutionS/groups.py b/input/kinetics/families/SubstitutionS/groups.py index 839c5b2508..9c8765e4a6 100644 --- a/input/kinetics/families/SubstitutionS/groups.py +++ b/input/kinetics/families/SubstitutionS/groups.py @@ -10,6 +10,7 @@ template(reactants=["S-RR_or_RRrad", "YJ"], products=["S-RR_or_RRrad", "YJ"], ownReverse=True) reversible = True + recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -84,12 +85,12 @@ label = "S-Cs(NonDe)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [H,Cs] u0 {3,S} -6 [H,Cs] u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 [H,Cs] u0 {1,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -99,12 +100,12 @@ label = "S-Cs(HHH)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -114,12 +115,12 @@ label = "S-Cs(CsHH)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -129,12 +130,12 @@ label = "S-Cs(CsCsH)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -144,12 +145,12 @@ label = "S-Cs(CsCsCs)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -159,12 +160,12 @@ label = "S-Cs(OneDe)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [H,Cs] u0 {3,S} -6 [Cd,CO,CS,Ct,Cb] u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 [H,Cs] u0 {1,S} +4 [H,Cs] u0 {1,S} +5 [Cd,CO,CS,Ct,Cb] u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -174,12 +175,12 @@ label = "S-Cs(CdHH)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Cd u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -189,12 +190,12 @@ label = "S-Cs(CdCsH)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Cd u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -204,12 +205,12 @@ label = "S-Cs(CdCsCs)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Cd u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -219,12 +220,12 @@ label = "S-Cs(CtHH)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -234,12 +235,12 @@ label = "S-Cs(CtCsH)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -249,12 +250,12 @@ label = "S-Cs(CtCsCs)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -264,12 +265,12 @@ label = "S-Cs(TwoDe)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [Cd,CO,CS,Ct,Cb] u0 {3,S} -6 [Cd,CO,CS,Ct,Cb] u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 [H,Cs] u0 {1,S} +4 [Cd,CO,CS,Ct,Cb] u0 {1,S} +5 [Cd,CO,CS,Ct,Cb] u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -279,12 +280,12 @@ label = "S-Cs(ThreeDe)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [Cd,CO,CS,Ct,Cb] u0 {3,S} -5 [Cd,CO,CS,Ct,Cb] u0 {3,S} -6 [Cd,CO,CS,Ct,Cb] u0 {3,S} +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 [Cd,CO,CS,Ct,Cb] u0 {1,S} +4 [Cd,CO,CS,Ct,Cb] u0 {1,S} +5 [Cd,CO,CS,Ct,Cb] u0 {1,S} +6 *2 H u0 {2,S} """, kinetics = None, ) @@ -295,9 +296,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 Cd u0 {1,S} {4,D} +3 *2 H u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -307,11 +308,11 @@ label = "S-Cds(H)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +1 Cd u0 {2,S} {3,D} {4,S} +2 *1 S2s u0 p2 c0 {1,S} {5,S} +3 C u0 {1,D} +4 H u0 {1,S} +5 *2 H u0 {2,S} """, kinetics = None, ) @@ -321,11 +322,11 @@ label = "S-Cds(Cs)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +1 Cd u0 {2,S} {3,D} {4,S} +2 *1 S2s u0 p2 c0 {1,S} {5,S} +3 C u0 {1,D} +4 Cs u0 {1,S} +5 *2 H u0 {2,S} """, kinetics = None, ) @@ -407,12 +408,12 @@ label = "S-HCs(NonDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs,O2s,S2s] u0 {3,S} -5 [H,Cs,O2s,S2s] u0 {3,S} -6 [H,Cs,O2s,S2s] u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 [H,Cs,O2s,S2s] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -422,12 +423,12 @@ label = "S-HCs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -437,12 +438,12 @@ label = "S-HCs(CsHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -452,12 +453,12 @@ label = "S-HCs(CsCsH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -467,12 +468,12 @@ label = "S-HCs(CsCsCs)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -482,12 +483,12 @@ label = "S-HCs(CsOsH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 O2s u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Cs u0 {1,S} +4 O2s u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -512,12 +513,12 @@ label = "S-HCs(OneDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [H,Cs] u0 {3,S} -6 [Cd,CO,CS,Ct,Cb] u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 [H,Cs] u0 {1,S} +4 [H,Cs] u0 {1,S} +5 [Cd,CO,CS,Ct,Cb] u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -527,12 +528,12 @@ label = "S-HCs(CdHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Cd u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -542,12 +543,12 @@ label = "S-HCs(CdCsH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Cd u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -557,12 +558,12 @@ label = "S-HCs(CdCsCs)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Cd u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -572,12 +573,12 @@ label = "S-HCs(CtHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -587,12 +588,12 @@ label = "S-HCs(CtCsH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -602,12 +603,12 @@ label = "S-HCs(CtCsCs)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -617,12 +618,12 @@ label = "S-HCs(TwoDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [Cd,CO,CS,Ct,Cb] u0 {3,S} -6 [Cd,CO,CS,Ct,Cb] u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 [H,Cs] u0 {1,S} +4 [Cd,CO,CS,Ct,Cb] u0 {1,S} +5 [Cd,CO,CS,Ct,Cb] u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -632,12 +633,12 @@ label = "S-HCs(ThreeDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [Cd,CO,CS,Ct,Cb] u0 {3,S} -5 [Cd,CO,CS,Ct,Cb] u0 {3,S} -6 [Cd,CO,CS,Ct,Cb] u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *1 S2s u0 p2 c0 {1,S} {6,S} +3 [Cd,CO,CS,Ct,Cb] u0 {1,S} +4 [Cd,CO,CS,Ct,Cb] u0 {1,S} +5 [Cd,CO,CS,Ct,Cb] u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -648,9 +649,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 H u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -660,11 +661,11 @@ label = "S-HCds(H)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +1 *2 Cd u0 {2,S} {3,D} {4,S} +2 *1 S2s u0 p2 c0 {1,S} {5,S} +3 C u0 {1,D} +4 H u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -674,11 +675,11 @@ label = "S-HCds(Cs)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +1 *2 Cd u0 {2,S} {3,D} {4,S} +2 *1 S2s u0 p2 c0 {1,S} {5,S} +3 C u0 {1,D} +4 Cs u0 {1,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -725,9 +726,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 CO u0 {1,S} {4,S} -4 H u0 {3,S} +2 *2 CO u0 {1,S} {4,S} +3 H u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -773,15 +774,15 @@ label = "S-Cs(NonDe)Cs(NonDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [H,Cs] u0 {3,S} -8 [H,Cs] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [H,Cs] u0 {2,S} +8 [H,Cs] u0 {2,S} +9 [H,Cs] u0 {2,S} """, kinetics = None, ) @@ -791,15 +792,15 @@ label = "S-Cs(HHH)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -809,15 +810,15 @@ label = "S-Cs(HHH)Cs(CsHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -827,15 +828,15 @@ label = "S-Cs(CsHH)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -845,15 +846,15 @@ label = "S-Cs(HHH)Cs(CsCsH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -863,15 +864,15 @@ label = "S-Cs(CsCsH)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -881,15 +882,15 @@ label = "S-Cs(HHH)Cs(CsCsCs)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -899,15 +900,15 @@ label = "S-Cs(CsCsCs)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {1,S} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -917,15 +918,15 @@ label = "S-Cs(CsHH)Cs(CsHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -935,15 +936,15 @@ label = "S-Cs(CsHH)Cs(CsCsH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -953,15 +954,15 @@ label = "S-Cs(CsCsH)Cs(CsHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1079,15 +1080,15 @@ label = "S-Cs(NonDe)Cs(De)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 R u0 {3,S} -9 R u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 R u0 {2,S} +9 R u0 {2,S} """, kinetics = None, ) @@ -1097,15 +1098,15 @@ label = "S-Cs(NonDe)Cs(OneDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 [H,Cs] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 [H,Cs] u0 {2,S} +9 [H,Cs] u0 {2,S} """, kinetics = None, ) @@ -1115,15 +1116,15 @@ label = "S-Cs(HHH)Cs(CdHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cd u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1133,15 +1134,15 @@ label = "S-Cs(HHH)Cs(CdCsH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cd u0 {2,S} +8 Cs u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1151,33 +1152,33 @@ label = "S-Cs(HHH)Cs(CdCsCs)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cd u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 77, - label = "S-Cs(HHH)Cs(CtHH)", - group = -""" -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} + index = 77, + label = "S-Cs(HHH)Cs(CtHH)", + group = +""" +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Ct u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1187,15 +1188,15 @@ label = "S-Cs(HHH)Cs(CtCsH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Ct u0 {2,S} +8 Cs u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1205,15 +1206,15 @@ label = "S-Cs(HHH)Cs(CtCsCs)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Ct u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {2,S} """, kinetics = None, ) @@ -1223,15 +1224,15 @@ label = "S-Cs(NonDe)Cs(TwoDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 [Cd,Ct,Cb,CO,CS] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 [H,Cs] u0 {2,S} """, kinetics = None, ) @@ -1241,15 +1242,15 @@ label = "S-Cs(NonDe)Cs(ThreeDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 [Cd,Ct,Cb,CO,CS] u0 {3,S} -9 [Cd,Ct,Cb,CO,CS] u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1259,15 +1260,15 @@ label = "S-Cs(De)Cs(NonDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 R u0 {3,S} -9 R u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 R u0 {2,S} +9 R u0 {2,S} """, kinetics = None, ) @@ -1277,15 +1278,15 @@ label = "S-Cs(OneDe)Cs(NonDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 [H,Cs] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 [H,Cs] u0 {2,S} +9 [H,Cs] u0 {2,S} """, kinetics = None, ) @@ -1295,15 +1296,15 @@ label = "S-Cs(CdHH)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cd u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1313,15 +1314,15 @@ label = "S-Cs(CdCsH)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cd u0 {2,S} +8 Cs u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1331,15 +1332,15 @@ label = "S-Cs(CdCsCs)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cd u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {2,S} """, kinetics = None, ) @@ -1349,15 +1350,15 @@ label = "S-Cs(CtHH)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Ct u0 {2,S} +8 H u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1367,15 +1368,15 @@ label = "S-Cs(CtCsH)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Ct u0 {2,S} +8 Cs u0 {2,S} +9 H u0 {2,S} """, kinetics = None, ) @@ -1385,15 +1386,15 @@ label = "S-Cs(CtCsCs)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Ct u0 {2,S} +8 Cs u0 {2,S} +9 Cs u0 {2,S} """, kinetics = None, ) @@ -1403,15 +1404,15 @@ label = "S-Cs(TwoDe)Cs(NonDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 [Cd,Ct,Cb,CO,CS] u0 {3,S} -9 [H,Cs] u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 [H,Cs] u0 {2,S} """, kinetics = None, ) @@ -1421,15 +1422,15 @@ label = "S-Cs(ThreeDe)Cs(NonDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 [H,Cs] u0 {2,S} -5 [H,Cs] u0 {2,S} -6 [H,Cs] u0 {2,S} -7 [Cd,Ct,Cb,CO,CS] u0 {3,S} -8 [Cd,Ct,Cb,CO,CS] u0 {3,S} -9 [Cd,Ct,Cb,CO,CS] u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {7,S} {8,S} {9,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 [H,Cs] u0 {1,S} +5 [H,Cs] u0 {1,S} +6 [H,Cs] u0 {1,S} +7 [Cd,Ct,Cb,CO,CS] u0 {2,S} +8 [Cd,Ct,Cb,CO,CS] u0 {2,S} +9 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) @@ -1452,14 +1453,14 @@ label = "S-Cs(HHH)Cds(H)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cd u0 {3,S} {7,D} {8,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 C u0 {2,D} +8 H u0 {2,S} """, kinetics = None, ) @@ -1469,14 +1470,14 @@ label = "S-Cs(CsHH)Cds(H)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cd u0 {3,S} {7,D} {8,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 C u0 {2,D} +8 H u0 {2,S} """, kinetics = None, ) @@ -1520,14 +1521,14 @@ label = "S-Cs(HHH)Cds(Cs)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 *2 Cd u0 {3,S} {7,D} {8,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 C u0 {2,D} +8 Cs u0 {2,S} """, kinetics = None, ) @@ -1601,14 +1602,14 @@ label = "S-Cds(H)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cd u0 {3,S} {7,D} {8,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 C u0 {2,D} +8 H u0 {2,S} """, kinetics = None, ) @@ -1618,14 +1619,14 @@ label = "S-Cds(H)Cs(CsHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cd u0 {3,S} {7,D} {8,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 C u0 {2,D} +8 H u0 {2,S} """, kinetics = None, ) @@ -1669,14 +1670,14 @@ label = "S-Cds(Cs)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *2 Cs u0 {3,S} {4,S} {5,S} {6,S} +2 Cd u0 {3,S} {7,D} {8,S} +3 *1 S2s u0 p2 c0 {1,S} {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 C u0 {2,D} +8 Cs u0 {2,S} """, kinetics = None, ) @@ -2101,9 +2102,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 Ct u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -2127,9 +2128,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 Cb u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -2153,9 +2154,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 CO u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -2179,9 +2180,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 CS u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -2407,12 +2408,12 @@ label = "S-Cs(HHH)S2s(H)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 S2s u0 p2 c0 {1,S} {3,S} +3 *2 S2s u0 p2 c0 {2,S} {7,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} 7 H u0 {3,S} """, kinetics = None, @@ -2423,12 +2424,12 @@ label = "S-Cs(CsHH)S2s(H)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 S2s u0 p2 c0 {1,S} {3,S} +3 *2 S2s u0 p2 c0 {2,S} {7,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} 7 H u0 {3,S} """, kinetics = None, @@ -2471,13 +2472,13 @@ label = "S-Cs(HHH)S2s(Cs)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 S2s u0 p2 c0 {1,S} {3,S} +3 *2 S2s u0 p2 c0 {2,S} {7,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {3,S} """, kinetics = None, ) @@ -2535,13 +2536,13 @@ label = "S-Cs(HHH)S2s(S2s)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 S2s u0 p2 c0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 S2s u0 p2 c0 {1,S} {3,S} +3 *2 S2s u0 p2 c0 {2,S} {7,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 S2s u0 p2 c0 {3,S} """, kinetics = None, ) @@ -2600,9 +2601,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 S2s u0 p2 c0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 Cd u0 {1,S} {4,D} +3 *2 S2s u0 p2 c0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) @@ -2774,12 +2775,12 @@ label = "S-S2s(H)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 S2s u0 p2 c0 {1,S} {3,S} +3 S2s u0 p2 c0 {2,S} {7,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} 7 H u0 {3,S} """, kinetics = None, @@ -2790,12 +2791,12 @@ label = "S-S2s(H)Cs(CsHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +1 *2 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 S2s u0 p2 c0 {1,S} {3,S} +3 S2s u0 p2 c0 {2,S} {7,S} +4 Cs u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} 7 H u0 {3,S} """, kinetics = None, @@ -2838,13 +2839,13 @@ label = "S-S2s(Cs)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *2 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 S2s u0 p2 c0 {1,S} {3,S} +3 S2s u0 p2 c0 {2,S} {7,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 Cs u0 {3,S} """, kinetics = None, ) @@ -2902,13 +2903,13 @@ label = "S-S2s(S2s)Cs(HHH)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 S2s u0 p2 c0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 S2s u0 p2 c0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +1 *2 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 *1 S2s u0 p2 c0 {1,S} {3,S} +3 S2s u0 p2 c0 {2,S} {7,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +7 S2s u0 p2 c0 {3,S} """, kinetics = None, ) @@ -3130,9 +3131,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 S2s u0 p2 c0 {1,S} {4,S} -4 H u0 {3,S} +2 S2s u0 p2 c0 {1,S} {4,S} +3 *2 H u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -3143,9 +3144,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 S2s u0 p2 c0 {1,S} {4,S} -4 Cs u0 {3,S} +2 S2s u0 p2 c0 {1,S} {4,S} +3 *2 H u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) @@ -3156,9 +3157,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 S2s u0 p2 c0 {1,S} {4,S} -4 S2s u0 p2 c0 {3,S} +2 S2s u0 p2 c0 {1,S} {4,S} +3 *2 H u0 {1,S} +4 S2s u0 p2 c0 {2,S} """, kinetics = None, ) @@ -3181,9 +3182,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 S2s u0 p2 c0 {1,S} {4,S} -4 H u0 {3,S} +2 *2 S2s u0 p2 c0 {1,S} {4,S} +3 H u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) @@ -3194,9 +3195,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 S2s u0 p2 c0 {1,S} {4,S} -4 Cs u0 {3,S} +2 *2 S2s u0 p2 c0 {1,S} {4,S} +3 H u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) @@ -3207,9 +3208,9 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 S2s u0 p2 c0 {1,S} {4,S} -4 S2s u0 p2 c0 {3,S} +2 *2 S2s u0 p2 c0 {1,S} {4,S} +3 H u0 {1,S} +4 S2s u0 p2 c0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/SubstitutionS/rules.py b/input/kinetics/families/SubstitutionS/rules.py index 0678dfd72a..170aa1c957 100644 --- a/input/kinetics/families/SubstitutionS/rules.py +++ b/input/kinetics/families/SubstitutionS/rules.py @@ -22,2278 +22,13 @@ ) entry( - index = 1, - label = "S-HCs(HHH);HJ", - kinetics = ArrheniusEP( - A = (4.04e+08, 'cm^3/(mol*s)'), - n = 1.49, - alpha = 0, - E0 = (3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 2, - label = "S-HCs(CsHH);HJ", - kinetics = ArrheniusEP( - A = (3.06e+07, 'cm^3/(mol*s)'), - n = 2.13, - alpha = 0, - E0 = (3.69, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CAC CBS-QB3 1dhr""", -) - -entry( - index = 3, - label = "S-HCs(CsCsH);HJ", - kinetics = ArrheniusEP( - A = (2.84e+08, 'cm^3/(mol*s)'), - n = 1.59, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 4, - label = "S-HCs(CsCsCs);HJ", - kinetics = ArrheniusEP( - A = (2.79e+08, 'cm^3/(mol*s)'), - n = 1.63, - alpha = 0, - E0 = (2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 5, - label = "S-HCds(H);HJ", - kinetics = ArrheniusEP( - A = (2.9e+08, 'cm^3/(mol*s)'), - n = 1.54, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 6, - label = "S-HCds(Cs);HJ", - kinetics = ArrheniusEP( - A = (1.19e+06, 'cm^3/(mol*s)'), - n = 2.44, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 7, - label = "S-HCs(CdHH);HJ", - kinetics = ArrheniusEP( - A = (1.42e+08, 'cm^3/(mol*s)'), - n = 1.66, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 8, - label = "S-HCs(CdCsH);HJ", - kinetics = ArrheniusEP( - A = (2.93e+08, 'cm^3/(mol*s)'), - n = 1.57, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 9, - label = "S-HCs(CdCsCs);HJ", - kinetics = ArrheniusEP( - A = (6.66e+08, 'cm^3/(mol*s)'), - n = 1.56, - alpha = 0, - E0 = (1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 10, - label = "S-HCs(CtHH);HJ", - kinetics = ArrheniusEP( - A = (2.81e+08, 'cm^3/(mol*s)'), - n = 1.57, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 11, - label = "S-HCs(CtCsH);HJ", - kinetics = ArrheniusEP( - A = (7.79e+08, 'cm^3/(mol*s)'), - n = 1.49, - alpha = 0, - E0 = (2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 12, - label = "S-HCs(CtCsCs);HJ", - kinetics = ArrheniusEP( - A = (4.76e+08, 'cm^3/(mol*s)'), - n = 1.51, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 13, - label = "S-Cs(HHH)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (1.64e+08, 'cm^3/(mol*s)'), - n = 1.52, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 14, - label = "S-Cs(HHH)Cs(CsHH);HJ", - kinetics = ArrheniusEP( - A = (1.98e+08, 'cm^3/(mol*s)'), - n = 1.51, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 15, - label = "S-Cs(HHH)Cs(CsCsH);HJ", - kinetics = ArrheniusEP( - A = (3.68e+08, 'cm^3/(mol*s)'), - n = 1.48, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 16, - label = "S-Cs(HHH)Cs(CsCsCs);HJ", - kinetics = ArrheniusEP( - A = (3.14e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 17, - label = "S-Cs(HHH)Cds(H);HJ", - kinetics = ArrheniusEP( - A = (2.38e+10, 'cm^3/(mol*s)'), - n = 0.79, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 18, - label = "S-Cs(HHH)Cds(Cs);HJ", - kinetics = ArrheniusEP( - A = (2.81e+09, 'cm^3/(mol*s)'), - n = 1.15, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 19, - label = "S-Cs(HHH)Cs(CdHH);HJ", - kinetics = ArrheniusEP( - A = (2.53e+08, 'cm^3/(mol*s)'), - n = 1.54, - alpha = 0, - E0 = (2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 20, - label = "S-Cs(HHH)Cs(CdCsH);HJ", - kinetics = ArrheniusEP( - A = (4.05e+08, 'cm^3/(mol*s)'), - n = 1.49, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 21, - label = "S-Cs(HHH)Cs(CdCsCs);HJ", - kinetics = ArrheniusEP( - A = (1.92e+08, 'cm^3/(mol*s)'), - n = 1.57, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 22, - label = "S-Cs(HHH)Cs(CtHH);HJ", - kinetics = ArrheniusEP( - A = (1.33e+08, 'cm^3/(mol*s)'), - n = 1.62, - alpha = 0, - E0 = (2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 23, - label = "S-Cs(HHH)Cs(CtCsH);HJ", - kinetics = ArrheniusEP( - A = (1.87e+08, 'cm^3/(mol*s)'), - n = 1.62, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 24, - label = "S-Cs(HHH)Cs(CtCsCs);HJ", - kinetics = ArrheniusEP( - A = (1.36e+08, 'cm^3/(mol*s)'), - n = 1.63, - alpha = 0, - E0 = (1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 25, - label = "S-Cs(HHH)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (1.64e+08, 'cm^3/(mol*s)'), - n = 1.52, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 26, - label = "S-Cs(CsHH)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (6.81e+07, 'cm^3/(mol*s)'), - n = 1.48, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 27, - label = "S-Cs(CsCsH)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (6.57e+07, 'cm^3/(mol*s)'), - n = 1.45, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 28, - label = "S-Cs(CsCsCs)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (8.66e+07, 'cm^3/(mol*s)'), - n = 1.54, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 29, - label = "S-Cds(H)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (8.62e+07, 'cm^3/(mol*s)'), - n = 1.53, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 30, - label = "S-Cds(Cs)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (7.81e+07, 'cm^3/(mol*s)'), - n = 1.6, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 31, - label = "S-Cs(CdHH)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (1.61e+08, 'cm^3/(mol*s)'), - n = 1.54, - alpha = 0, - E0 = (3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 32, - label = "S-Cs(CdCsH)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (1.34e+08, 'cm^3/(mol*s)'), - n = 1.43, - alpha = 0, - E0 = (4.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 33, - label = "S-Cs(CdCsCs)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (1.31e+08, 'cm^3/(mol*s)'), - n = 1.52, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 34, - label = "S-Cs(CtHH)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (1.21e+08, 'cm^3/(mol*s)'), - n = 1.54, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 35, - label = "S-Cs(CtCsH)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (1.42e+08, 'cm^3/(mol*s)'), - n = 1.47, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 36, - label = "S-Cs(CtCsCs)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (7.68e+07, 'cm^3/(mol*s)'), - n = 1.59, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 37, - label = "S-HCs(HHH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (5130, 'cm^3/(mol*s)'), - n = 2.54, - alpha = 0, - E0 = (13.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 38, - label = "S-HCs(CsHH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (9810, 'cm^3/(mol*s)'), - n = 2.55, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 39, - label = "S-HCs(CsCsH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (5340, 'cm^3/(mol*s)'), - n = 2.54, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 40, - label = "S-HCs(CsCsCs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (1.38e+06, 'cm^3/(mol*s)'), - n = 1.59, - alpha = 0, - E0 = (9.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 41, - label = "S-HCds(H);CsJ-HHH", - kinetics = ArrheniusEP( - A = (43200, 'cm^3/(mol*s)'), - n = 2.43, - alpha = 0, - E0 = (16.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 42, - label = "S-HCds(Cs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (96.1, 'cm^3/(mol*s)'), - n = 3.24, - alpha = 0, - E0 = (14.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 43, - label = "S-HCs(CdHH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (2720, 'cm^3/(mol*s)'), - n = 2.64, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 44, - label = "S-HCs(CdCsH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (3420, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (7.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 45, - label = "S-HCs(CdCsCs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (9750, 'cm^3/(mol*s)'), - n = 2.63, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 46, - label = "S-HCs(CtHH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (3470, 'cm^3/(mol*s)'), - n = 2.64, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 47, - label = "S-HCs(CtCsH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (7000, 'cm^3/(mol*s)'), - n = 2.65, - alpha = 0, - E0 = (7.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 48, - label = "S-HCs(CtCsCs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (2910, 'cm^3/(mol*s)'), - n = 2.6, - alpha = 0, - E0 = (6.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 49, - label = "S-S2s(H)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (9.44e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 50, - label = "S-S2s(Cs)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (7.47e+07, 'cm^3/(mol*s)'), - n = 1.66, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 51, - label = "S-HSs(H);HJ", - kinetics = ArrheniusEP( - A = (5.43e+08, 'cm^3/(mol*s)'), - n = 1.56, - alpha = 0, - E0 = (0.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 52, - label = "S-Cs(HHH)S2s(H);HJ", - kinetics = ArrheniusEP( - A = (4.07e+08, 'cm^3/(mol*s)'), - n = 1.6, - alpha = 0, - E0 = (0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 53, - label = "S-HSs(Cs);HJ", - kinetics = ArrheniusEP( - A = (1.03e+09, 'cm^3/(mol*s)'), - n = 1.54, - alpha = 0, - E0 = (0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 54, - label = "S-Cs(HHH)S2s(Cs);HJ", - kinetics = ArrheniusEP( - A = (5.31e+08, 'cm^3/(mol*s)'), - n = 1.6, - alpha = 0, - E0 = (0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 55, - label = "S-HSs(H);CsJ-HHH", - kinetics = ArrheniusEP( - A = (293000, 'cm^3/(mol*s)'), - n = 1.72, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 56, - label = "S-HSs(Cs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (3570, 'cm^3/(mol*s)'), - n = 2.63, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 57, - label = "S-Cs(HHH)S2s(H);CsJ-HHH", - kinetics = ArrheniusEP( - A = (2020, 'cm^3/(mol*s)'), - n = 2.72, - alpha = 0, - E0 = (3.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 58, - label = "S-Cs(HHH)S2s(Cs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (5130, 'cm^3/(mol*s)'), - n = 2.66, - alpha = 0, - E0 = (4.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 59, - label = "S-S2s(H)S2s(H);HJ", - kinetics = ArrheniusEP( - A = (3.47e+08, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 60, - label = "S-HSs(S2s);HJ", - kinetics = ArrheniusEP( - A = (2.34e+09, 'cm^3/(mol*s)'), - n = 1.56, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 61, - label = "S-S2s(Cs)S2s(H);HJ", - kinetics = ArrheniusEP( - A = (6.14e+08, 'cm^3/(mol*s)'), - n = 1.63, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 62, - label = "S-Cs(HHH)S2s(S2s);HJ", - kinetics = ArrheniusEP( - A = (5.07e+08, 'cm^3/(mol*s)'), - n = 1.58, - alpha = 0, - E0 = (1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 63, - label = "S-S2s(S2s)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (8.23e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 64, - label = "S-S2s(H)S2s(Cs);HJ", - kinetics = ArrheniusEP( - A = (1.8e+08, 'cm^3/(mol*s)'), - n = 1.66, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 65, - label = "S-HSs(S2s);HJ", - kinetics = ArrheniusEP( - A = (2.9e+09, 'cm^3/(mol*s)'), - n = 1.58, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 66, - label = "S-S2s(S2s)Cs(HHH);HJ", - kinetics = ArrheniusEP( - A = (6.95e+07, 'cm^3/(mol*s)'), - n = 1.64, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 67, - label = "S-S2s(Cs)S2s(Cs);HJ", - kinetics = ArrheniusEP( - A = (3.96e+08, 'cm^3/(mol*s)'), - n = 1.66, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 68, - label = "S-Cs(HHH)S2s(S2s);HJ", - kinetics = ArrheniusEP( - A = (7.39e+08, 'cm^3/(mol*s)'), - n = 1.61, - alpha = 0, - E0 = (0.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 69, - label = "S-S2s(H)S2s(H);CsJ-HHH", - kinetics = ArrheniusEP( - A = (2410, 'cm^3/(mol*s)'), - n = 2.7, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 70, - label = "S-HSs(S2s);CsJ-HHH", - kinetics = ArrheniusEP( - A = (10700, 'cm^3/(mol*s)'), - n = 2.68, - alpha = 0, - E0 = (1.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 71, - label = "S-S2s(H)S2s(Cs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (3560, 'cm^3/(mol*s)'), - n = 2.61, - alpha = 0, - E0 = (5.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 72, - label = "S-Cs(HHH)S2s(S2s);CsJ-HHH", - kinetics = ArrheniusEP( - A = (3850, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (1.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 73, - label = "S-S2s(Cs)S2s(H);CsJ-HHH", - kinetics = ArrheniusEP( - A = (2490, 'cm^3/(mol*s)'), - n = 2.69, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 74, - label = "S-Cs(HHH)S2s(S2s);CsJ-HHH", - kinetics = ArrheniusEP( - A = (6060, 'cm^3/(mol*s)'), - n = 2.68, - alpha = 0, - E0 = (3.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 75, - label = "S-S2s(Cs)S2s(Cs);CsJ-HHH", - kinetics = ArrheniusEP( - A = (3710, 'cm^3/(mol*s)'), - n = 2.65, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 76, - label = "S-Cs(HHH)S2s(S2s);CsJ-HHH", - kinetics = ArrheniusEP( - A = (5430, 'cm^3/(mol*s)'), - n = 2.68, - alpha = 0, - E0 = (3.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 77, - label = "S-HH;CsJ-HHH", - kinetics = ArrheniusEP( - A = (1480, 'cm^3/(mol*s)'), - n = 2.72, - alpha = 0, - E0 = (19.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 78, - label = "S-HH;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (10.2, 'cm^3/(mol*s)'), - n = 2.96, - alpha = 0, - E0 = (18.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 79, - label = "S-HH;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (0.482, 'cm^3/(mol*s)'), - n = 3.24, - alpha = 0, - E0 = (18.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 80, - label = "S-HH;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (0.0839, 'cm^3/(mol*s)'), - n = 3.51, - alpha = 0, - E0 = (18.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 81, - label = "S-HH;CdsJ-H", - kinetics = ArrheniusEP( - A = (6.43, 'cm^3/(mol*s)'), - n = 3.21, - alpha = 0, - E0 = (8.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 82, - label = "S-HH;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (0.717, 'cm^3/(mol*s)'), - n = 3.37, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 83, - label = "S-HH;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (15.5, 'cm^3/(mol*s)'), - n = 3.29, - alpha = 0, - E0 = (31.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 84, - label = "S-HH;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (2.54, 'cm^3/(mol*s)'), - n = 3.35, - alpha = 0, - E0 = (32.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 85, - label = "S-HH;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (0.46, 'cm^3/(mol*s)'), - n = 3.41, - alpha = 0, - E0 = (32.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 86, - label = "S-HH;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (29.3, 'cm^3/(mol*s)'), - n = 3.13, - alpha = 0, - E0 = (31.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 87, - label = "S-HH;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (2.46, 'cm^3/(mol*s)'), - n = 3.23, - alpha = 0, - E0 = (31.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 88, - label = "S-HH;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (0.205, 'cm^3/(mol*s)'), - n = 3.46, - alpha = 0, - E0 = (31.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 89, - label = "S-Cs(HHH)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (41.9, 'cm^3/(mol*s)'), - n = 2.89, - alpha = 0, - E0 = (15.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 90, - label = "S-Cs(HHH)H;CsJ-CsHH", - kinetics = ArrheniusEP( - A = (0.963, 'cm^3/(mol*s)'), - n = 3.09, - alpha = 0, - E0 = (15.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 91, - label = "S-Cs(HHH)H;CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (0.0719, 'cm^3/(mol*s)'), - n = 3.31, - alpha = 0, - E0 = (16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 92, - label = "S-Cs(HHH)H;CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (0.00752, 'cm^3/(mol*s)'), - n = 3.43, - alpha = 0, - E0 = (16.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 93, - label = "S-Cs(HHH)H;CdsJ-H", - kinetics = ArrheniusEP( - A = (34.6, 'cm^3/(mol*s)'), - n = 2.64, - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 94, - label = "S-Cs(HHH)H;CdsJ-Cs", - kinetics = ArrheniusEP( - A = (0.807, 'cm^3/(mol*s)'), - n = 3.02, - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 95, - label = "S-Cs(HHH)H;CsJ-CdHH", - kinetics = ArrheniusEP( - A = (1.78, 'cm^3/(mol*s)'), - n = 3.29, - alpha = 0, - E0 = (28.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 96, - label = "S-Cs(HHH)H;CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (0.25, 'cm^3/(mol*s)'), - n = 3.4, - alpha = 0, - E0 = (28.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 97, - label = "S-Cs(HHH)H;CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (0.0101, 'cm^3/(mol*s)'), - n = 3.51, - alpha = 0, - E0 = (28.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 98, - label = "S-Cs(HHH)H;CsJ-CtHH", - kinetics = ArrheniusEP( - A = (1.33, 'cm^3/(mol*s)'), - n = 3.3, - alpha = 0, - E0 = (27, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 99, - label = "S-Cs(HHH)H;CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (0.0674, 'cm^3/(mol*s)'), - n = 3.5, - alpha = 0, - E0 = (26.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 100, - label = "S-Cs(HHH)H;CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (0.00339, 'cm^3/(mol*s)'), - n = 3.67, - alpha = 0, - E0 = (27.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 101, - label = "S-Cs(HHH)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (41.9, 'cm^3/(mol*s)'), - n = 2.89, - alpha = 0, - E0 = (15.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 102, - label = "S-Cs(CsHH)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (48.5, 'cm^3/(mol*s)'), - n = 2.83, - alpha = 0, - E0 = (15.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 103, - label = "S-Cs(CsCsH)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (26.7, 'cm^3/(mol*s)'), - n = 2.86, - alpha = 0, - E0 = (16.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 104, - label = "S-Cs(CsCsCs)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (25.1, 'cm^3/(mol*s)'), - n = 2.82, - alpha = 0, - E0 = (17.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 105, - label = "S-Cds(H)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (21.6, 'cm^3/(mol*s)'), - n = 2.93, - alpha = 0, - E0 = (15.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 106, - label = "S-Cds(Cs)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (17, 'cm^3/(mol*s)'), - n = 2.82, - alpha = 0, - E0 = (17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 107, - label = "S-Cs(CdHH)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (38.7, 'cm^3/(mol*s)'), - n = 2.87, - alpha = 0, - E0 = (15.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 108, - label = "S-Cs(CdCsH)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (35, 'cm^3/(mol*s)'), - n = 2.79, - alpha = 0, - E0 = (16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 109, - label = "S-Cs(CdCsCs)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (37, 'cm^3/(mol*s)'), - n = 2.83, - alpha = 0, - E0 = (17, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 110, - label = "S-Cs(CtHH)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (45, 'cm^3/(mol*s)'), - n = 2.88, - alpha = 0, - E0 = (15.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 111, - label = "S-Cs(CtCsH)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (60.8, 'cm^3/(mol*s)'), - n = 2.83, - alpha = 0, - E0 = (15.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 112, - label = "S-Cs(CtCsCs)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (16.6, 'cm^3/(mol*s)'), - n = 2.91, - alpha = 0, - E0 = (16.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 113, - label = "S-HCs(HHH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (5540, 'cm^3/(mol*s)'), - n = 2.52, - alpha = 0, - E0 = (13.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 114, - label = "S-HCs(HHH);CsJ-CsHH", - kinetics = ArrheniusEP( - A = (73.3, 'cm^3/(mol*s)'), - n = 2.76, - alpha = 0, - E0 = (11.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 115, - label = "S-HCs(HHH);CsJ-CsCsH", - kinetics = ArrheniusEP( - A = (2.62, 'cm^3/(mol*s)'), - n = 2.96, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 116, - label = "S-HCs(HHH);CsJ-CsCsCs", - kinetics = ArrheniusEP( - A = (39.6, 'cm^3/(mol*s)'), - n = 2.74, - alpha = 0, - E0 = (9.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 117, - label = "S-HCs(HHH);CdsJ-H", - kinetics = ArrheniusEP( - A = (245, 'cm^3/(mol*s)'), - n = 2.88, - alpha = 0, - E0 = (5.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 118, - label = "S-HCs(HHH);CdsJ-Cs", - kinetics = ArrheniusEP( - A = (13.4, 'cm^3/(mol*s)'), - n = 2.97, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 119, - label = "S-HCs(HHH);CsJ-CdHH", - kinetics = ArrheniusEP( - A = (84.6, 'cm^3/(mol*s)'), - n = 3.04, - alpha = 0, - E0 = (22.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 120, - label = "S-HCs(HHH);CsJ-CdCsH", - kinetics = ArrheniusEP( - A = (8.56, 'cm^3/(mol*s)'), - n = 3.23, - alpha = 0, - E0 = (21.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 121, - label = "S-HCs(HHH);CsJ-CdCsCs", - kinetics = ArrheniusEP( - A = (1.93, 'cm^3/(mol*s)'), - n = 3.25, - alpha = 0, - E0 = (22, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 122, - label = "S-HCs(HHH);CsJ-CtHH", - kinetics = ArrheniusEP( - A = (103, 'cm^3/(mol*s)'), - n = 2.96, - alpha = 0, - E0 = (21.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 123, - label = "S-HCs(HHH);CsJ-CtCsH", - kinetics = ArrheniusEP( - A = (6.33, 'cm^3/(mol*s)'), - n = 3.16, - alpha = 0, - E0 = (20.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 124, - label = "S-HCs(HHH);CsJ-CtCsCs", - kinetics = ArrheniusEP( - A = (0.36, 'cm^3/(mol*s)'), - n = 3.32, - alpha = 0, - E0 = (20.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 125, - label = "S-S2s(H)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (44.4, 'cm^3/(mol*s)'), - n = 3.04, - alpha = 0, - E0 = (16.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 126, - label = "S-S2s(Cs)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (11.3, 'cm^3/(mol*s)'), - n = 3.03, - alpha = 0, - E0 = (16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 127, - label = "S-HH;SsJ-H", - kinetics = ArrheniusEP( - A = (804, 'cm^3/(mol*s)'), - n = 3.08, - alpha = 0, - E0 = (26.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 128, - label = "S-Cs(HHH)H;SsJ-H", - kinetics = ArrheniusEP( - A = (75.2, 'cm^3/(mol*s)'), - n = 3.3, - alpha = 0, - E0 = (22.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 129, - label = "S-HH;SsJ-Cs", - kinetics = ArrheniusEP( - A = (1.25, 'cm^3/(mol*s)'), - n = 4.01, - alpha = 0, - E0 = (24.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 130, - label = "S-Cs(HHH)H;SsJ-Cs", - kinetics = ArrheniusEP( - A = (0.0263, 'cm^3/(mol*s)'), - n = 4.22, - alpha = 0, - E0 = (20.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 131, - label = "S-HCs(HHH);SsJ-H", - kinetics = ArrheniusEP( - A = (999, 'cm^3/(mol*s)'), - n = 3.08, - alpha = 0, - E0 = (13.09, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CAC calc CBS-QB3 1dhr""", -) - -entry( - index = 131, - label = "S-HCs(HHH);SsJ-H", - kinetics = ArrheniusEP( - A = (1180, 'cm^3/(mol*s)'), - n = 3, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 132, - label = "S-HCs(HHH);SsJ-Cs", - kinetics = ArrheniusEP( - A = (1.28, 'cm^3/(mol*s)'), - n = 3.85, - alpha = 0, - E0 = (12.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 133, - label = "S-Cs(HHH)Cs(HHH);SsJ-H", - kinetics = ArrheniusEP( - A = (1770, 'cm^3/(mol*s)'), - n = 3.03, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 134, - label = "S-Cs(HHH)Cs(HHH);SsJ-Cs", - kinetics = ArrheniusEP( - A = (1.17, 'cm^3/(mol*s)'), - n = 3.89, - alpha = 0, - E0 = (12, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 135, - label = "S-S2s(H)H;SsJ-H", - kinetics = ArrheniusEP( - A = (26.7, 'cm^3/(mol*s)'), - n = 3.36, - alpha = 0, - E0 = (21.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 136, - label = "S-HH;SsJ-S2s", - kinetics = ArrheniusEP( - A = (0.859, 'cm^3/(mol*s)'), - n = 3.89, - alpha = 0, - E0 = (37.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 137, - label = "S-S2s(Cs)H;SsJ-H", - kinetics = ArrheniusEP( - A = (83.6, 'cm^3/(mol*s)'), - n = 3.33, - alpha = 0, - E0 = (20.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 138, - label = "S-Cs(HHH)H;SsJ-S2s", - kinetics = ArrheniusEP( - A = (0.0413, 'cm^3/(mol*s)'), - n = 4.06, - alpha = 0, - E0 = (32.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 139, - label = "S-S2s(S2s)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (68.5, 'cm^3/(mol*s)'), - n = 3.02, - alpha = 0, - E0 = (15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 140, - label = "S-S2s(H)H;SsJ-Cs", - kinetics = ArrheniusEP( - A = (0.0202, 'cm^3/(mol*s)'), - n = 4.3, - alpha = 0, - E0 = (19, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 141, - label = "S-HH;SsJ-S2s", - kinetics = ArrheniusEP( - A = (1.67, 'cm^3/(mol*s)'), - n = 3.91, - alpha = 0, - E0 = (39.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 142, - label = "S-S2s(S2s)H;CsJ-HHH", - kinetics = ArrheniusEP( - A = (12.4, 'cm^3/(mol*s)'), - n = 3.01, - alpha = 0, - E0 = (15, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 143, - label = "S-S2s(Cs)H;SsJ-Cs", - kinetics = ArrheniusEP( - A = (0.0168, 'cm^3/(mol*s)'), - n = 4.25, - alpha = 0, - E0 = (17.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 144, - label = "S-Cs(HHH)H;SsJ-S2s", - kinetics = ArrheniusEP( - A = (0.0198, 'cm^3/(mol*s)'), - n = 4.09, - alpha = 0, - E0 = (34.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 145, - label = "S-S2s(H)Cs(HHH);SsJ-H", - kinetics = ArrheniusEP( - A = (467, 'cm^3/(mol*s)'), - n = 3, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 146, - label = "S-HCs(HHH);SsJ-S2s", - kinetics = ArrheniusEP( - A = (1.08, 'cm^3/(mol*s)'), - n = 3.79, - alpha = 0, - E0 = (23.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 147, - label = "S-S2s(H)Cs(HHH);SsJ-Cs", - kinetics = ArrheniusEP( - A = (0.923, 'cm^3/(mol*s)'), - n = 3.83, - alpha = 0, - E0 = (11.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 148, - label = "S-Cs(HHH)Cs(HHH);SsJ-S2s", - kinetics = ArrheniusEP( - A = (0.607, 'cm^3/(mol*s)'), - n = 3.8, - alpha = 0, - E0 = (25.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 149, - label = "S-S2s(Cs)Cs(HHH);SsJ-H", - kinetics = ArrheniusEP( - A = (2370, 'cm^3/(mol*s)'), - n = 3, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 150, - label = "S-Cs(HHH)Cs(HHH);SsJ-S2s", - kinetics = ArrheniusEP( - A = (2.05, 'cm^3/(mol*s)'), - n = 3.8, - alpha = 0, - E0 = (22.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 151, - label = "S-S2s(Cs)Cs(HHH);SsJ-Cs", + index = 37, + label = "S-HCs(HHH);CsJ-HHH", kinetics = ArrheniusEP( - A = (1.07, 'cm^3/(mol*s)'), - n = 3.86, + A = (5130, 'cm^3/(mol*s)'), + n = 2.54, alpha = 0, - E0 = (10.3, 'kcal/mol'), + E0 = (13.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -2302,13 +37,13 @@ ) entry( - index = 152, - label = "S-Cs(HHH)Cs(HHH);SsJ-S2s", + index = 113, + label = "S-HCs(HHH);CsJ-HHH", kinetics = ArrheniusEP( - A = (0.615, 'cm^3/(mol*s)'), - n = 3.78, + A = (5540, 'cm^3/(mol*s)'), + n = 2.52, alpha = 0, - E0 = (24.9, 'kcal/mol'), + E0 = (13.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -2316,138 +51,3 @@ shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) -entry( - index = 153, - label = "S-Cs(CsHH)Cs(CsHH);HJ", - kinetics = ArrheniusEP( - A = (1.27e+07, 'cm^3/(mol*s)'), - n = 2.26, - alpha = 0, - E0 = (3.83, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""CAC CBS-QB3 1dhr""", -) - -entry( - index = 154, - label = "S-HCO;HJ", - kinetics = ArrheniusEP( - A = (1.26e+09, 'cm^3/(mol*s)'), - n = 1.46, - alpha = 0, - E0 = (3.14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 1dhr""", -) - -entry( - index = 155, - label = "S-HCO;CsJ-HHH", - kinetics = ArrheniusEP( - A = (3.88e+06, 'cm^3/(mol*s)'), - n = 1.4, - alpha = 0, - E0 = (10.56, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 1dhr""", -) - -entry( - index = 156, - label = "S-HCs(CsOsH);HJ", - kinetics = ArrheniusEP( - A = (3.91e+09, 'cm^3/(mol*s)'), - n = 1.32, - alpha = 0, - E0 = (3.05, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 1dhr""", -) - -entry( - index = 157, - label = "S-HCs(CsOsH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (0.00296, 'cm^3/(mol*s)'), - n = 5.57, - alpha = 0, - E0 = (8.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 1dhr""", -) - -entry( - index = 158, - label = "S-HCs(CsOsH);CJ", - kinetics = ArrheniusEP( - A = (0.00296, 'cm^3/(mol*s)'), - n = 5.57, - alpha = 0, - E0 = (8.47, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""based on 157""", -) - -entry( - index = 159, - label = "S-HCs(CsOsH);SsJ-H", - kinetics = ArrheniusEP( - A = (1180, 'cm^3/(mol*s)'), - n = 3, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""based on CAC's 131 calc""", -) - -entry( - index = 160, - label = "S-HSs(H);CsJ-CdHH", - kinetics = ArrheniusEP( - A = (930, 'cm^3/(mol*s)'), - n = 2.61, - alpha = 0, - E0 = (10.07, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""CAC CBS-QB3, HO approx""", -) - -entry( - index = 161, - label = "S-HCs(CsHH);SsJ-Cs", - kinetics = ArrheniusEP( - A = (72.5, 'cm^3/(mol*s)'), - n = 3.21, - alpha = 0, - E0 = (11.45, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CAC CBS-QB3 1dhr""", -) - diff --git a/input/kinetics/families/SubstitutionS/training/dictionary.txt b/input/kinetics/families/SubstitutionS/training/dictionary.txt index e69de29bb2..ab1ae7141f 100644 --- a/input/kinetics/families/SubstitutionS/training/dictionary.txt +++ b/input/kinetics/families/SubstitutionS/training/dictionary.txt @@ -0,0 +1,2049 @@ +H +multiplicity 2 +1 *3 H u1 p0 c0 + +CH4S +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +H2S +1 *1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H6S +1 *1 S u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H8S +1 *1 S u0 p2 c0 {2,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C4H10S +1 *1 S u0 p2 c0 {2,S} {15,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C2H4S +1 *1 S u0 p2 c0 {2,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C3H6S +1 *1 S u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H6S-2 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C4H8S +1 *1 S u0 p2 c0 {2,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H10S +1 *1 S u0 p2 c0 {2,S} {16,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C5H9 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C3H4S +1 *1 S u0 p2 c0 {2,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} + +C3H3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C4H6S +1 *1 S u0 p2 c0 {2,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} + +C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C5H8S +1 *1 S u0 p2 c0 {2,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} + +C5H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +C2H6S-2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} + +CH4S-2 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} + +C3H8S-2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H10S-2 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C5H12S +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C3H6S-3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H8S-2 +1 *1 S u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C4H8S-3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C5H10S-2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C6H12S +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C4H6S-2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +C5H8S-2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C6H10S +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +C3H8S-3 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C2H6S-3 +1 *1 S u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {1,S} + +C4H10S-3 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C3H8S-4 +1 *1 S u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 H u0 p0 c0 {1,S} + +C5H12S-2 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C4H10S-4 +1 *1 S u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {1,S} + +C3H6S-4 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C2H4S-2 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {1,S} + +C4H8S-4 +1 *1 S u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C3H6S-5 +1 *1 S u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {1,S} + +C4H8S-5 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C3H6S-6 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {1,S} + +C5H10S-3 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C4H8S-6 +1 *1 S u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {1,S} + +C6H12S-2 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C5H10S-4 +1 *1 S u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 *3 H u0 p0 c0 {1,S} + +C4H6S-3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +C3H4S-2 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} + +C5H8S-3 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C4H6S-4 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} + +C6H10S-2 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +C5H8S-4 +1 *1 S u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} + +CH3-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4S-3 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH4S2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +H2S2 +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {2,S} + +C2H6S2 +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CH4S2-2 +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {2,S} + +H2S2-2 +1 *2 S u0 p2 c0 {2,S} {4,S} +2 *1 S u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} + +HS +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH4S2-3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 S u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CH4S2-4 +1 *2 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CH3S +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H6S2-2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 S u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C2H6S-4 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +H2S3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {5,S} +3 *2 S u0 p2 c0 {1,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +H2S3-2 +1 *2 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {5,S} +3 *1 S u0 p2 c0 {1,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +HS2 +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 *2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH4S3 +1 S u0 p2 c0 {2,S} {4,S} +2 *1 S u0 p2 c0 {1,S} {3,S} +3 *2 S u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +CH4S3-2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +CH4S3-3 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {8,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +H2S3-3 +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *1 S u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} + +CH4S3-4 +1 *2 S u0 p2 c0 {2,S} {4,S} +2 *1 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +C2H6S3 +1 S u0 p2 c0 {3,S} {5,S} +2 *2 S u0 p2 c0 {3,S} {4,S} +3 *1 S u0 p2 c0 {1,S} {2,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CH4S2-5 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +C2H6S2-3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +H2S-2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} + +H-2 +multiplicity 2 +1 *2 H u1 p0 c0 + +C2H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H6S-5 +1 *1 S u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C3H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C3H8S-5 +1 *1 S u0 p2 c0 {2,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C4H9-2 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C4H10S-5 +1 *1 S u0 p2 c0 {2,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C2H3-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H4S-3 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +C3H5-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H6S-7 +1 *1 S u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H5-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H6S-8 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C4H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H8S-7 +1 *1 S u0 p2 c0 {2,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} + +C5H9-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H10S-5 +1 *1 S u0 p2 c0 {2,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C3H3-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C3H4S-3 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C4H6S-5 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} + +C5H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +C5H8S-5 +1 *1 S u0 p2 c0 {2,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} + +CH4S-4 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} + +C3H8S-6 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H10S-6 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C5H12S-3 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C3H6S-9 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H8S-8 +1 *1 S u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C4H8S-9 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C5H10S-6 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C6H12S-3 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C4H6S-6 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +C5H8S-6 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C6H10S-3 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +C2H6S-6 +1 *1 S u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} + +C3H8S-7 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C3H8S-8 +1 *1 S u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *2 H u0 p0 c0 {1,S} + +C4H10S-7 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C4H10S-8 +1 *1 S u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *2 H u0 p0 c0 {1,S} + +C5H12S-4 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C2H4S-4 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {1,S} + +C3H6S-10 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C3H6S-11 +1 *1 S u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {1,S} + +C4H8S-10 +1 *1 S u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C3H6S-12 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {1,S} + +C4H8S-11 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C4H8S-12 +1 *1 S u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {1,S} + +C5H10S-7 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C5H10S-8 +1 *1 S u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 *2 H u0 p0 c0 {1,S} + +C6H12S-4 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +C3H4S-4 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} + +C4H6S-7 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +C4H6S-8 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} + +C5H8S-7 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C5H8S-8 +1 *1 S u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} + +C6H10S-4 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +H2S2-3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH4S2-6 +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {2,S} + +HS-2 +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2S2-4 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH4S2-7 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CH3S-2 +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH4S2-8 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +C2H6S2-4 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +H2S3-4 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u0 p2 c0 {1,S} {4,S} +3 S u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +HS2-2 +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2S3-5 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *1 S u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +CH4S3-5 +1 S u0 p2 c0 {2,S} {4,S} +2 *1 S u0 p2 c0 {1,S} {3,S} +3 *3 S u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +CH4S3-6 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *3 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +H2S3-6 +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *1 S u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {3,S} + +CH4S3-7 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {8,S} +4 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +CH4S3-8 +1 *3 S u0 p2 c0 {2,S} {4,S} +2 *1 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + +C2H6S3-2 +1 *3 S u0 p2 c0 {3,S} {4,S} +2 S u0 p2 c0 {3,S} {5,S} +3 *1 S u0 p2 c0 {1,S} {2,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C4H10S-9 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +CH2OS +1 *1 S u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +CHO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +C2H6OS +1 *1 S u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +C2H5O +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/SubstitutionS/training/reactions.py b/input/kinetics/families/SubstitutionS/training/reactions.py index 8116cf7545..af711714b7 100644 --- a/input/kinetics/families/SubstitutionS/training/reactions.py +++ b/input/kinetics/families/SubstitutionS/training/reactions.py @@ -7,3 +7,2943 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "H + CH4S <=> H2S + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.04e+08, 'cm^3/(mol*s)'), + n = 1.49, + Ea = (16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);HJ +""", +) + +entry( + index = 2, + label = "H + C2H6S <=> H2S + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.06e+07, 'cm^3/(mol*s)'), + n = 2.13, + Ea = (15.439, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CAC CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CsHH);HJ +""", +) + +entry( + index = 3, + label = "H + C3H8S <=> H2S + C3H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.84e+08, 'cm^3/(mol*s)'), + n = 1.59, + Ea = (12.9704, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CsCsH);HJ +""", +) + +entry( + index = 4, + label = "H + C4H10S <=> H2S + C4H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.79e+08, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CsCsCs);HJ +""", +) + +entry( + index = 5, + label = "H + C2H4S <=> H2S + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.9e+08, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (25.1877, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCds(H);HJ +""", +) + +entry( + index = 6, + label = "H + C3H6S <=> H2S + C3H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.19e+06, 'cm^3/(mol*s)'), + n = 2.44, + Ea = (25.7316, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCds(Cs);HJ +""", +) + +entry( + index = 7, + label = "H + C3H6S-2 <=> H2S + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.42e+08, 'cm^3/(mol*s)'), + n = 1.66, + Ea = (8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CdHH);HJ +""", +) + +entry( + index = 8, + label = "H + C4H8S <=> H2S + C4H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.93e+08, 'cm^3/(mol*s)'), + n = 1.57, + Ea = (8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CdCsH);HJ +""", +) + +entry( + index = 9, + label = "H + C5H10S <=> H2S + C5H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.66e+08, 'cm^3/(mol*s)'), + n = 1.56, + Ea = (7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CdCsCs);HJ +""", +) + +entry( + index = 10, + label = "H + C3H4S <=> H2S + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.81e+08, 'cm^3/(mol*s)'), + n = 1.57, + Ea = (12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CtHH);HJ +""", +) + +entry( + index = 11, + label = "H + C4H6S <=> H2S + C4H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.79e+08, 'cm^3/(mol*s)'), + n = 1.49, + Ea = (10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CtCsH);HJ +""", +) + +entry( + index = 12, + label = "H + C5H8S <=> H2S + C5H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.76e+08, 'cm^3/(mol*s)'), + n = 1.51, + Ea = (8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CtCsCs);HJ +""", +) + +entry( + index = 13, + label = "H + C2H6S-2 <=> CH4S-2 + CH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.28e+08, 'cm^3/(mol*s)'), + n = 1.52, + Ea = (14.2256, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cs(HHH);HJ +""", +) + +entry( + index = 14, + label = "H + C3H8S-2 <=> CH4S-2 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.98e+08, 'cm^3/(mol*s)'), + n = 1.51, + Ea = (12.552, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cs(CsHH);HJ +""", +) + +entry( + index = 15, + label = "H + C4H10S-2 <=> CH4S-2 + C3H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.68e+08, 'cm^3/(mol*s)'), + n = 1.48, + Ea = (13.8072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cs(CsCsH);HJ +""", +) + +entry( + index = 16, + label = "H + C5H12S <=> CH4S-2 + C4H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.14e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cs(CsCsCs);HJ +""", +) + +entry( + index = 17, + label = "H + C3H6S-3 <=> CH4S-2 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.38e+10, 'cm^3/(mol*s)'), + n = 0.79, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cds(H);HJ +""", +) + +entry( + index = 18, + label = "H + C4H8S-2 <=> CH4S-2 + C3H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.81e+09, 'cm^3/(mol*s)'), + n = 1.15, + Ea = (25.7316, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cds(Cs);HJ +""", +) + +entry( + index = 19, + label = "H + C4H8S-3 <=> CH4S-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.53e+08, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (9.2048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cs(CdHH);HJ +""", +) + +entry( + index = 20, + label = "H + C5H10S-2 <=> CH4S-2 + C4H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.05e+08, 'cm^3/(mol*s)'), + n = 1.49, + Ea = (8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cs(CdCsH);HJ +""", +) + +entry( + index = 21, + label = "H + C6H12S <=> CH4S-2 + C5H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.92e+08, 'cm^3/(mol*s)'), + n = 1.57, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cs(CdCsCs);HJ +""", +) + +entry( + index = 22, + label = "H + C4H6S-2 <=> CH4S-2 + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.33e+08, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (10.46, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cs(CtHH);HJ +""", +) + +entry( + index = 23, + label = "H + C5H8S-2 <=> CH4S-2 + C4H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.87e+08, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cs(CtCsH);HJ +""", +) + +entry( + index = 24, + label = "H + C6H10S <=> CH4S-2 + C5H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.36e+08, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (7.9496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cs(CtCsCs);HJ +""", +) + +entry( + index = 25, + label = "H + C3H8S-3 <=> C2H6S-3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.81e+07, 'cm^3/(mol*s)'), + n = 1.48, + Ea = (12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CsHH)Cs(HHH);HJ +""", +) + +entry( + index = 26, + label = "H + C4H10S-3 <=> C3H8S-4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.57e+07, 'cm^3/(mol*s)'), + n = 1.45, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CsCsH)Cs(HHH);HJ +""", +) + +entry( + index = 27, + label = "H + C5H12S-2 <=> C4H10S-4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.66e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CsCsCs)Cs(HHH);HJ +""", +) + +entry( + index = 28, + label = "H + C3H6S-4 <=> C2H4S-2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.62e+07, 'cm^3/(mol*s)'), + n = 1.53, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cds(H)Cs(HHH);HJ +""", +) + +entry( + index = 29, + label = "H + C4H8S-4 <=> C3H6S-5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.81e+07, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cds(Cs)Cs(HHH);HJ +""", +) + +entry( + index = 30, + label = "H + C4H8S-5 <=> C3H6S-6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.61e+08, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (14.644, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CdHH)Cs(HHH);HJ +""", +) + +entry( + index = 31, + label = "H + C5H10S-3 <=> C4H8S-6 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.34e+08, 'cm^3/(mol*s)'), + n = 1.43, + Ea = (18.4096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CdCsH)Cs(HHH);HJ +""", +) + +entry( + index = 32, + label = "H + C6H12S-2 <=> C5H10S-4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.31e+08, 'cm^3/(mol*s)'), + n = 1.52, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CdCsCs)Cs(HHH);HJ +""", +) + +entry( + index = 33, + label = "H + C4H6S-3 <=> C3H4S-2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+08, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (15.0624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CtHH)Cs(HHH);HJ +""", +) + +entry( + index = 34, + label = "H + C5H8S-3 <=> C4H6S-4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.42e+08, 'cm^3/(mol*s)'), + n = 1.47, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CtCsH)Cs(HHH);HJ +""", +) + +entry( + index = 35, + label = "H + C6H10S-2 <=> C5H8S-4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.68e+07, 'cm^3/(mol*s)'), + n = 1.59, + Ea = (19.2464, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CtCsCs)Cs(HHH);HJ +""", +) + +entry( + index = 36, + label = "C2H6S + CH3-2 <=> CH4S-3 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9810, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (48.9528, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CsHH);CsJ-HHH +""", +) + +entry( + index = 37, + label = "C3H8S + CH3-2 <=> CH4S-3 + C3H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5340, 'cm^3/(mol*s)'), + n = 2.54, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CsCsH);CsJ-HHH +""", +) + +entry( + index = 38, + label = "C4H10S + CH3-2 <=> CH4S-3 + C4H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.38e+06, 'cm^3/(mol*s)'), + n = 1.59, + Ea = (38.4928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CsCsCs);CsJ-HHH +""", +) + +entry( + index = 39, + label = "C2H4S + CH3-2 <=> CH4S-3 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (43200, 'cm^3/(mol*s)'), + n = 2.43, + Ea = (86.6506, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCds(H);CsJ-HHH +""", +) + +entry( + index = 40, + label = "C3H6S + CH3-2 <=> CH4S-3 + C3H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (96.1, 'cm^3/(mol*s)'), + n = 3.24, + Ea = (87.1946, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCds(Cs);CsJ-HHH +""", +) + +entry( + index = 41, + label = "C3H6S-2 + CH3-2 <=> CH4S-3 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2720, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CdHH);CsJ-HHH +""", +) + +entry( + index = 42, + label = "C4H8S + CH3-2 <=> CH4S-3 + C4H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3420, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (30.5432, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CdCsH);CsJ-HHH +""", +) + +entry( + index = 43, + label = "C5H10S + CH3-2 <=> CH4S-3 + C5H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9750, 'cm^3/(mol*s)'), + n = 2.63, + Ea = (28.0328, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CdCsCs);CsJ-HHH +""", +) + +entry( + index = 44, + label = "C3H4S + CH3-2 <=> CH4S-3 + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3470, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (34.7272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CtHH);CsJ-HHH +""", +) + +entry( + index = 45, + label = "C4H6S + CH3-2 <=> CH4S-3 + C4H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7000, 'cm^3/(mol*s)'), + n = 2.65, + Ea = (30.1248, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CtCsH);CsJ-HHH +""", +) + +entry( + index = 46, + label = "C5H8S + CH3-2 <=> CH4S-3 + C5H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2910, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (28.4512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CtCsCs);CsJ-HHH +""", +) + +entry( + index = 47, + label = "H + CH4S2 <=> H2S2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.44e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(H)Cs(HHH);HJ +""", +) + +entry( + index = 48, + label = "H + C2H6S2 <=> CH4S2-2 + CH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.494e+08, 'cm^3/(mol*s)'), + n = 1.66, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(Cs)Cs(HHH);HJ +""", +) + +entry( + index = 49, + label = "H + H2S2-2 <=> H2S + HS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.086e+09, 'cm^3/(mol*s)'), + n = 1.56, + Ea = (3.3472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HSs(H);HJ +""", +) + +entry( + index = 50, + label = "H + CH4S2-3 <=> CH4S-2 + HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.07e+08, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)S2s(H);HJ +""", +) + +entry( + index = 51, + label = "H + CH4S2-4 <=> H2S + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.03e+09, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HSs(Cs);HJ +""", +) + +entry( + index = 52, + label = "H + C2H6S2-2 <=> CH4S-2 + CH3S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.062e+09, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (3.7656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)S2s(Cs);HJ +""", +) + +entry( + index = 53, + label = "H2S2-2 + CH3-2 <=> CH4S-3 + HS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (586000, 'cm^3/(mol*s)'), + n = 1.72, + Ea = (12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HSs(H);CsJ-HHH +""", +) + +entry( + index = 54, + label = "CH4S2-4 + CH3-2 <=> CH4S-3 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3570, 'cm^3/(mol*s)'), + n = 2.63, + Ea = (17.1544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HSs(Cs);CsJ-HHH +""", +) + +entry( + index = 55, + label = "CH4S2-3 + CH3-2 <=> C2H6S-4 + HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2020, 'cm^3/(mol*s)'), + n = 2.72, + Ea = (16.3176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)S2s(H);CsJ-HHH +""", +) + +entry( + index = 56, + label = "CH3-2 + C2H6S2-2 <=> C2H6S-4 + CH3S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (10260, 'cm^3/(mol*s)'), + n = 2.66, + Ea = (19.6648, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)S2s(Cs);CsJ-HHH +""", +) + +entry( + index = 57, + label = "H + H2S3 <=> H2S2 + HS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.94e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(H)S2s(H);HJ +""", +) + +entry( + index = 58, + label = "H + H2S3-2 <=> H2S + HS2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.68e+09, 'cm^3/(mol*s)'), + n = 1.56, + Ea = (2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HSs(S2s);HJ +""", +) + +entry( + index = 59, + label = "H + CH4S3 <=> CH4S2-2 + HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.14e+08, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (6.276, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(Cs)S2s(H);HJ +""", +) + +entry( + index = 60, + label = "H + CH4S3-2 <=> CH4S-2 + HS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.07e+08, 'cm^3/(mol*s)'), + n = 1.58, + Ea = (4.184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)S2s(S2s);HJ +""", +) + +entry( + index = 61, + label = "H + CH4S3-3 <=> H2S3-3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.23e+07, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(S2s)Cs(HHH);HJ +""", +) + +entry( + index = 62, + label = "H + CH4S3-4 <=> H2S2 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.8e+08, 'cm^3/(mol*s)'), + n = 1.66, + Ea = (8.368, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(H)S2s(Cs);HJ +""", +) + +entry( + index = 63, + label = "H + C2H6S3 <=> CH4S2-2 + CH3S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.92e+08, 'cm^3/(mol*s)'), + n = 1.66, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(Cs)S2s(Cs);HJ +""", +) + +entry( + index = 64, + label = "H2S3 + CH3-2 <=> CH4S2-5 + HS", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4820, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(H)S2s(H);CsJ-HHH +""", +) + +entry( + index = 65, + label = "H2S3-2 + CH3-2 <=> CH4S-3 + HS2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (21400, 'cm^3/(mol*s)'), + n = 2.68, + Ea = (7.1128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HSs(S2s);CsJ-HHH +""", +) + +entry( + index = 66, + label = "CH4S3-4 + CH3-2 <=> CH4S2-5 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3560, 'cm^3/(mol*s)'), + n = 2.61, + Ea = (21.7568, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(H)S2s(Cs);CsJ-HHH +""", +) + +entry( + index = 67, + label = "CH4S3-2 + CH3-2 <=> C2H6S-4 + HS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3850, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (6.6944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)S2s(S2s);CsJ-HHH +""", +) + +entry( + index = 68, + label = "CH4S3 + CH3-2 <=> C2H6S2-3 + HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2490, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(Cs)S2s(H);CsJ-HHH +""", +) + +entry( + index = 69, + label = "CH3-2 + C2H6S3 <=> C2H6S2-3 + CH3S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7420, 'cm^3/(mol*s)'), + n = 2.65, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(Cs)S2s(Cs);CsJ-HHH +""", +) + +entry( + index = 70, + label = "H2S-2 + CH3-2 <=> CH4S-3 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2960, 'cm^3/(mol*s)'), + n = 2.72, + Ea = (80.7512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;CsJ-HHH +""", +) + +entry( + index = 71, + label = "H2S-2 + C2H5-2 <=> C2H6S-5 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (20.4, 'cm^3/(mol*s)'), + n = 2.96, + Ea = (78.6592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;CsJ-CsHH +""", +) + +entry( + index = 72, + label = "H2S-2 + C3H7-2 <=> C3H8S-5 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.964, 'cm^3/(mol*s)'), + n = 3.24, + Ea = (77.404, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;CsJ-CsCsH +""", +) + +entry( + index = 73, + label = "H2S-2 + C4H9-2 <=> C4H10S-5 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.1678, 'cm^3/(mol*s)'), + n = 3.51, + Ea = (76.1488, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;CsJ-CsCsCs +""", +) + +entry( + index = 74, + label = "H2S-2 + C2H3-2 <=> C2H4S-3 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (12.86, 'cm^3/(mol*s)'), + n = 3.21, + Ea = (34.3088, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;CdsJ-H +""", +) + +entry( + index = 75, + label = "H2S-2 + C3H5-3 <=> C3H6S-7 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.434, 'cm^3/(mol*s)'), + n = 3.37, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;CdsJ-Cs +""", +) + +entry( + index = 76, + label = "H2S-2 + C3H5-4 <=> C3H6S-8 + H-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (62, 'cm^3/(mol*s)'), + n = 3.29, + Ea = (133.051, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;CsJ-CdHH +""", +) + +entry( + index = 77, + label = "H2S-2 + C4H7-2 <=> C4H8S-7 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.08, 'cm^3/(mol*s)'), + n = 3.35, + Ea = (134.306, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;CsJ-CdCsH +""", +) + +entry( + index = 78, + label = "H2S-2 + C5H9-2 <=> C5H10S-5 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.92, 'cm^3/(mol*s)'), + n = 3.41, + Ea = (135.562, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;CsJ-CdCsCs +""", +) + +entry( + index = 79, + label = "H2S-2 + C3H3-2 <=> C3H4S-3 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (58.6, 'cm^3/(mol*s)'), + n = 3.13, + Ea = (130.959, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;CsJ-CtHH +""", +) + +entry( + index = 80, + label = "H2S-2 + C4H5-2 <=> C4H6S-5 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.92, 'cm^3/(mol*s)'), + n = 3.23, + Ea = (130.541, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;CsJ-CtCsH +""", +) + +entry( + index = 81, + label = "H2S-2 + C5H7-2 <=> C5H8S-5 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.41, 'cm^3/(mol*s)'), + n = 3.46, + Ea = (130.541, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;CsJ-CtCsCs +""", +) + +entry( + index = 82, + label = "CH4S-4 + CH3-2 <=> C2H6S-4 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (41.9, 'cm^3/(mol*s)'), + n = 2.89, + Ea = (65.6888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-HHH +""", +) + +entry( + index = 83, + label = "CH4S-4 + C2H5-2 <=> C3H8S-6 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.963, 'cm^3/(mol*s)'), + n = 3.09, + Ea = (65.6888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CsHH +""", +) + +entry( + index = 84, + label = "CH4S-4 + C3H7-2 <=> C4H10S-6 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0719, 'cm^3/(mol*s)'), + n = 3.31, + Ea = (66.944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CsCsH +""", +) + +entry( + index = 85, + label = "CH4S-4 + C4H9-2 <=> C5H12S-3 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00752, 'cm^3/(mol*s)'), + n = 3.43, + Ea = (69.4544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CsCsCs +""", +) + +entry( + index = 86, + label = "C2H3-2 + CH4S-4 <=> C3H6S-9 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (34.6, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (29.7064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;CdsJ-H +""", +) + +entry( + index = 87, + label = "CH4S-4 + C3H5-3 <=> C4H8S-8 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.807, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (29.7064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;CdsJ-Cs +""", +) + +entry( + index = 88, + label = "CH4S-4 + C3H5-4 <=> C4H8S-9 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.56, 'cm^3/(mol*s)'), + n = 3.29, + Ea = (118.826, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CdHH +""", +) + +entry( + index = 89, + label = "CH4S-4 + C4H7-2 <=> C5H10S-6 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.25, 'cm^3/(mol*s)'), + n = 3.4, + Ea = (118.407, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CdCsH +""", +) + +entry( + index = 90, + label = "CH4S-4 + C5H9-2 <=> C6H12S-3 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0101, 'cm^3/(mol*s)'), + n = 3.51, + Ea = (120.499, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CdCsCs +""", +) + +entry( + index = 91, + label = "C3H3-2 + CH4S-4 <=> C4H6S-6 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.33, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (112.968, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CtHH +""", +) + +entry( + index = 92, + label = "C4H5-2 + CH4S-4 <=> C5H8S-6 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0674, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (111.294, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CtCsH +""", +) + +entry( + index = 93, + label = "C5H7-2 + CH4S-4 <=> C6H10S-3 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00339, 'cm^3/(mol*s)'), + n = 3.67, + Ea = (113.386, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;CsJ-CtCsCs +""", +) + +entry( + index = 94, + label = "C2H6S-6 + CH3-2 <=> C3H8S-7 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (48.5, 'cm^3/(mol*s)'), + n = 2.83, + Ea = (65.6888, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CsHH)H;CsJ-HHH +""", +) + +entry( + index = 95, + label = "C3H8S-8 + CH3-2 <=> C4H10S-7 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (26.7, 'cm^3/(mol*s)'), + n = 2.86, + Ea = (69.036, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CsCsH)H;CsJ-HHH +""", +) + +entry( + index = 96, + label = "C4H10S-8 + CH3-2 <=> C5H12S-4 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (25.1, 'cm^3/(mol*s)'), + n = 2.82, + Ea = (74.8936, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CsCsCs)H;CsJ-HHH +""", +) + +entry( + index = 97, + label = "C2H4S-4 + CH3-2 <=> C3H6S-10 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (21.6, 'cm^3/(mol*s)'), + n = 2.93, + Ea = (64.0152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cds(H)H;CsJ-HHH +""", +) + +entry( + index = 98, + label = "C3H6S-11 + CH3-2 <=> C4H8S-10 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (17, 'cm^3/(mol*s)'), + n = 2.82, + Ea = (71.128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cds(Cs)H;CsJ-HHH +""", +) + +entry( + index = 99, + label = "C3H6S-12 + CH3-2 <=> C4H8S-11 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (38.7, 'cm^3/(mol*s)'), + n = 2.87, + Ea = (64.0152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CdHH)H;CsJ-HHH +""", +) + +entry( + index = 100, + label = "C4H8S-12 + CH3-2 <=> C5H10S-7 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (35, 'cm^3/(mol*s)'), + n = 2.79, + Ea = (66.944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CdCsH)H;CsJ-HHH +""", +) + +entry( + index = 101, + label = "C5H10S-8 + CH3-2 <=> C6H12S-4 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (37, 'cm^3/(mol*s)'), + n = 2.83, + Ea = (71.128, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CdCsCs)H;CsJ-HHH +""", +) + +entry( + index = 102, + label = "C3H4S-4 + CH3-2 <=> C4H6S-7 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (45, 'cm^3/(mol*s)'), + n = 2.88, + Ea = (64.0152, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CtHH)H;CsJ-HHH +""", +) + +entry( + index = 103, + label = "C4H6S-8 + CH3-2 <=> C5H8S-7 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (60.8, 'cm^3/(mol*s)'), + n = 2.83, + Ea = (63.1784, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CtCsH)H;CsJ-HHH +""", +) + +entry( + index = 104, + label = "C5H8S-8 + CH3-2 <=> C6H10S-4 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (16.6, 'cm^3/(mol*s)'), + n = 2.91, + Ea = (67.7808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CtCsCs)H;CsJ-HHH +""", +) + +entry( + index = 105, + label = "CH4S + C2H5-2 <=> C2H6S-5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (73.3, 'cm^3/(mol*s)'), + n = 2.76, + Ea = (48.116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CsHH +""", +) + +entry( + index = 106, + label = "CH4S + C3H7-2 <=> C3H8S-5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.62, 'cm^3/(mol*s)'), + n = 2.96, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CsCsH +""", +) + +entry( + index = 107, + label = "CH4S + C4H9-2 <=> C4H10S-5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (39.6, 'cm^3/(mol*s)'), + n = 2.74, + Ea = (39.748, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CsCsCs +""", +) + +entry( + index = 108, + label = "C2H3-2 + CH4S <=> C2H4S-3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (245, 'cm^3/(mol*s)'), + n = 2.88, + Ea = (21.3384, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);CdsJ-H +""", +) + +entry( + index = 109, + label = "CH4S + C3H5-3 <=> C3H6S-7 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (13.4, 'cm^3/(mol*s)'), + n = 2.97, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);CdsJ-Cs +""", +) + +entry( + index = 110, + label = "CH4S + C3H5-4 <=> C3H6S-8 + CH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (169.2, 'cm^3/(mol*s)'), + n = 3.04, + Ea = (94.14, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CdHH +""", +) + +entry( + index = 111, + label = "CH4S + C4H7-2 <=> C4H8S-7 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.56, 'cm^3/(mol*s)'), + n = 3.23, + Ea = (91.6296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CdCsH +""", +) + +entry( + index = 112, + label = "CH4S + C5H9-2 <=> C5H10S-5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.93, 'cm^3/(mol*s)'), + n = 3.25, + Ea = (92.048, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CdCsCs +""", +) + +entry( + index = 113, + label = "C3H3-2 + CH4S <=> C3H4S-3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (103, 'cm^3/(mol*s)'), + n = 2.96, + Ea = (88.7008, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CtHH +""", +) + +entry( + index = 114, + label = "C4H5-2 + CH4S <=> C4H6S-5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.33, 'cm^3/(mol*s)'), + n = 3.16, + Ea = (85.772, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CtCsH +""", +) + +entry( + index = 115, + label = "C5H7-2 + CH4S <=> C5H8S-5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.36, 'cm^3/(mol*s)'), + n = 3.32, + Ea = (85.3536, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);CsJ-CtCsCs +""", +) + +entry( + index = 116, + label = "H2S2-3 + CH3-2 <=> CH4S2-5 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (88.8, 'cm^3/(mol*s)'), + n = 3.04, + Ea = (69.4544, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(H)H;CsJ-HHH +""", +) + +entry( + index = 117, + label = "CH4S2-6 + CH3-2 <=> C2H6S2-3 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (11.3, 'cm^3/(mol*s)'), + n = 3.03, + Ea = (66.944, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(Cs)H;CsJ-HHH +""", +) + +entry( + index = 118, + label = "HS-2 + H2S-2 <=> H2S2-4 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1608, 'cm^3/(mol*s)'), + n = 3.08, + Ea = (111.713, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;SsJ-H +""", +) + +entry( + index = 119, + label = "HS-2 + CH4S-4 <=> CH4S2-7 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (75.2, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (109.035, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;SsJ-H +""", +) + +entry( + index = 120, + label = "H2S-2 + CH3S-2 <=> CH4S2-8 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.5, 'cm^3/(mol*s)'), + n = 4.01, + Ea = (103.763, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;SsJ-Cs +""", +) + +entry( + index = 121, + label = "CH4S-4 + CH3S-2 <=> C2H6S2-4 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0263, 'cm^3/(mol*s)'), + n = 4.22, + Ea = (85.6883, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;SsJ-Cs +""", +) + +entry( + index = 122, + label = "HS-2 + CH4S <=> H2S2-4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (999, 'cm^3/(mol*s)'), + n = 3.08, + Ea = (54.7686, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CAC calc CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);SsJ-H +""", +) + +entry( + index = 123, + label = "CH4S + CH3S-2 <=> CH4S2-8 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.28, 'cm^3/(mol*s)'), + n = 3.85, + Ea = (52.7184, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);SsJ-Cs +""", +) + +entry( + index = 124, + label = "HS-2 + C2H6S-2 <=> CH4S2-7 + CH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3540, 'cm^3/(mol*s)'), + n = 3.03, + Ea = (53.9736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cs(HHH);SsJ-H +""", +) + +entry( + index = 125, + label = "CH3S-2 + C2H6S-2 <=> C2H6S2-4 + CH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.34, 'cm^3/(mol*s)'), + n = 3.89, + Ea = (50.208, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cs(HHH);SsJ-Cs +""", +) + +entry( + index = 126, + label = "HS-2 + H2S2-3 <=> H2S3-4 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (53.4, 'cm^3/(mol*s)'), + n = 3.36, + Ea = (109.035, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(H)H;SsJ-H +""", +) + +entry( + index = 127, + label = "HS2-2 + H2S-2 <=> H2S3-5 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.718, 'cm^3/(mol*s)'), + n = 3.89, + Ea = (157.318, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HH;SsJ-S2s +""", +) + +entry( + index = 128, + label = "HS-2 + CH4S2-6 <=> CH4S3-5 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (83.6, 'cm^3/(mol*s)'), + n = 3.33, + Ea = (109.035, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(Cs)H;SsJ-H +""", +) + +entry( + index = 129, + label = "HS2-2 + CH4S-4 <=> CH4S3-6 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0413, 'cm^3/(mol*s)'), + n = 4.06, + Ea = (153.009, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)H;SsJ-S2s +""", +) + +entry( + index = 130, + label = "H2S3-6 + CH3-2 <=> CH4S3-7 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (137, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (62.76, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(S2s)H;CsJ-HHH +""", +) + +entry( + index = 131, + label = "H2S2-3 + CH3S-2 <=> CH4S3-8 + H-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.0404, 'cm^3/(mol*s)'), + n = 4.3, + Ea = (85.6883, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(H)H;SsJ-Cs +""", +) + +entry( + index = 132, + label = "CH4S2-6 + CH3S-2 <=> C2H6S3-2 + H-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0168, 'cm^3/(mol*s)'), + n = 4.25, + Ea = (85.6883, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(Cs)H;SsJ-Cs +""", +) + +entry( + index = 133, + label = "HS-2 + CH4S2 <=> H2S3-4 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (467, 'cm^3/(mol*s)'), + n = 3, + Ea = (53.9736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(H)Cs(HHH);SsJ-H +""", +) + +entry( + index = 134, + label = "HS2-2 + CH4S <=> H2S3-5 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.08, 'cm^3/(mol*s)'), + n = 3.79, + Ea = (97.4872, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(HHH);SsJ-S2s +""", +) + +entry( + index = 135, + label = "CH4S2 + CH3S-2 <=> CH4S3-8 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.923, 'cm^3/(mol*s)'), + n = 3.83, + Ea = (48.116, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(H)Cs(HHH);SsJ-Cs +""", +) + +entry( + index = 136, + label = "HS2-2 + C2H6S-2 <=> CH4S3-6 + CH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.214, 'cm^3/(mol*s)'), + n = 3.8, + Ea = (107.11, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(HHH)Cs(HHH);SsJ-S2s +""", +) + +entry( + index = 137, + label = "HS-2 + C2H6S2 <=> CH4S3-5 + CH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4740, 'cm^3/(mol*s)'), + n = 3, + Ea = (48.9528, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(Cs)Cs(HHH);SsJ-H +""", +) + +entry( + index = 138, + label = "CH3S-2 + C2H6S2 <=> C2H6S3-2 + CH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.14, 'cm^3/(mol*s)'), + n = 3.86, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Converted to training reaction from rate rule: S-S2s(Cs)Cs(HHH);SsJ-Cs +""", +) + +entry( + index = 139, + label = "H + C4H10S-9 <=> C2H6S-3 + C2H5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.54e+07, 'cm^3/(mol*s)'), + n = 2.26, + Ea = (16.0247, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""CAC CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: S-Cs(CsHH)Cs(CsHH);HJ +""", +) + +entry( + index = 140, + label = "H + CH2OS <=> H2S + CHO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.26e+09, 'cm^3/(mol*s)'), + n = 1.46, + Ea = (13.1378, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCO;HJ +""", +) + +entry( + index = 141, + label = "CH2OS + CH3-2 <=> CH4S-3 + CHO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.88e+06, 'cm^3/(mol*s)'), + n = 1.4, + Ea = (44.183, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCO;CsJ-HHH +""", +) + +entry( + index = 142, + label = "H + C2H6OS <=> H2S + C2H5O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.91e+09, 'cm^3/(mol*s)'), + n = 1.32, + Ea = (12.7612, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CsOsH);HJ +""", +) + +entry( + index = 143, + label = "C2H6OS + CH3-2 <=> CH4S-3 + C2H5O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00296, 'cm^3/(mol*s)'), + n = 5.57, + Ea = (35.4385, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CsOsH);CsJ-HHH +""", +) + +entry( + index = 144, + label = "C2H6OS + CH3-2 <=> CH4S-3 + C2H5O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00296, 'cm^3/(mol*s)'), + n = 5.57, + Ea = (35.4385, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""based on 157""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CsOsH);CJ +""", +) + +entry( + index = 145, + label = "HS-2 + C2H6OS <=> H2S2-4 + C2H5O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1180, 'cm^3/(mol*s)'), + n = 3, + Ea = (55.6472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""based on CAC's 131 calc""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CsOsH);SsJ-H +""", +) + +entry( + index = 146, + label = "H2S2-2 + C3H5-4 <=> C3H6S-8 + HS", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (3720, 'cm^3/(mol*s)'), + n = 2.61, + Ea = (42.1329, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""CAC CBS-QB3, HO approx""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HSs(H);CsJ-CdHH +""", +) + +entry( + index = 147, + label = "C2H6S + CH3S-2 <=> CH4S2-8 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (72.5, 'cm^3/(mol*s)'), + n = 3.21, + Ea = (47.9068, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""CAC CBS-QB3 1dhr""", + longDesc = +u""" +Converted to training reaction from rate rule: S-HCs(CsHH);SsJ-Cs +""", +) + From afb7022fc894b3ae92a4f221a58b03f64f36f784 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 15:37:59 -0400 Subject: [PATCH 35/68] H_abstraction symmetric reactions rules to training reactions --- .../kinetics/families/H_Abstraction/rules.py | 836 -- .../H_Abstraction/training/dictionary.txt | 8276 ++++++++--------- .../H_Abstraction/training/reactions.py | 1532 ++- 3 files changed, 5490 insertions(+), 5154 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/rules.py b/input/kinetics/families/H_Abstraction/rules.py index e0deac2a52..d4726a7516 100644 --- a/input/kinetics/families/H_Abstraction/rules.py +++ b/input/kinetics/families/H_Abstraction/rules.py @@ -62,77 +62,6 @@ shortDesc = u"""Default""", ) -entry( - index = 2, - label = "X_H;H_rad", - kinetics = ArrheniusEP( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0.65, - E0 = (9.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Dean, A. M. [118]""", - longDesc = -u""" -[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. -""", -) - -entry( - index = 257, - label = "O_pri;O_pri_rad", - kinetics = ArrheniusEP( - A = (2.417e-07, 'cm^3/(mol*s)'), - n = 5.48, - alpha = 0, - E0 = (0.274, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (700, 'K'), - ), - rank = 5, - shortDesc = u"""Masgrau et al. [141] Transition state theory.""", - longDesc = -u""" -[141] Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J.M. J. Phys. Chem. A. 1999, 103, 1044. -H2O + OH --> OH + H2O . C.D.W refitted their k(T) to get A, n, and Ea, and divided original rate expression by 2, to get rate expression per H atom. - -pg 1050, Table 4, Section: HO + HOH = HOH + OH(1), Column k_ab_CVT/SCT - -MRH computed modified Arrhenius parameters using least-squares regression: ln(k) = ln(A) + n*ln(T) - (E/R)*(1/T) - -E: Multiplied (E/R) expression by 1.987e-3 - -A: exp(ln(A)), multiplied by 6.02e23 (to convert /molecule to /mol) and divided by 2 (to get rate per H atom) - -Certified by MRH on 7Aug2009 -""", -) - -entry( - index = 537, - label = "H2O2;O_rad/NonDeO", - kinetics = ArrheniusEP( - A = (0.092, 'cm^3/(mol*s)', '*|/', 3), - n = 3.96, - alpha = 0, - E0 = (6.63, 'kcal/mol', '+|-', 2), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 536.""", - longDesc = -u""" -Rxn family nodes: H2O2 + O_rad/NonDeO - -The rate coefficient for this node was taken from node 536 (H2O2 + OOCH3) -by analogy: HOOH + *O-O-R. Discussed with MRH. -""", -) - entry( index = 2008, label = "C/H3/Ct;InChI=1S/NO3/c2-1(3)4", @@ -243,768 +172,3 @@ """, ) -entry( - index = 4000, - label = "H2;H_rad", - kinetics = ArrheniusEP( - A = (0.472, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4045, - label = "C_methane;C_methyl", - kinetics = ArrheniusEP( - A = (0.00518, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4090, - label = "C/H3/Cs;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (0.00092, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4135, - label = "C/H2/NonDeC;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.000865, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4180, - label = "C/H/Cs3;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (0.000542, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4225, - label = "C/H3/Cd;C_rad/H2/Cd", - kinetics = ArrheniusEP( - A = (0.00145, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4270, - label = "C/H2/CdCs;C_rad/H/CdCs", - kinetics = ArrheniusEP( - A = (0.00229, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4315, - label = "C/H/Cs2Cd;C_rad/CdCs2", - kinetics = ArrheniusEP( - A = (0.000119, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4360, - label = "C/H2/CdCd;C_rad/H/CdCd", - kinetics = ArrheniusEP( - A = (0.000391, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4405, - label = "C/H/CdCd;C_rad/CdCdCs", - kinetics = ArrheniusEP( - A = (3.92e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4450, - label = "C/H3/Ct;C_rad/H2/Ct", - kinetics = ArrheniusEP( - A = (0.00571, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4495, - label = "C/H2/CtCs;C_rad/H/CtCs", - kinetics = ArrheniusEP( - A = (0.00166, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4540, - label = "C/H/Cs2Ct;C_rad/CtCs2", - kinetics = ArrheniusEP( - A = (0.000324, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4585, - label = "C/H2/CtCt;C_rad/H/CtCt", - kinetics = ArrheniusEP( - A = (0.00403, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4630, - label = "C/H/CtCt;C_rad/CtCtCs", - kinetics = ArrheniusEP( - A = (8.1e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4675, - label = "C/H3/Cb;C_rad/H2/Cb", - kinetics = ArrheniusEP( - A = (0.00114, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4720, - label = "C/H2/CbCs;C_rad/H/CbCs", - kinetics = ArrheniusEP( - A = (0.000475, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4765, - label = "C/H/Cs2Cb;C_rad/CbCs2", - kinetics = ArrheniusEP( - A = (9.08e-06, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4810, - label = "Cd_pri;Cd_pri_rad", - kinetics = ArrheniusEP( - A = (0.00925, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4855, - label = "Cd/H/NonDeC;Cd_rad/NonDeC", - kinetics = ArrheniusEP( - A = (0.00556, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4900, - label = "Cd/H/Cd;Cd_rad/Cd", - kinetics = ArrheniusEP( - A = (0.0043, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4945, - label = "Cb_H;Cb_rad", - kinetics = ArrheniusEP( - A = (0.0144, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5012, - label = "Cd_Cdd/H2;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0308, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5035, - label = "C/H3/S;C_rad/H2/S", - kinetics = ArrheniusEP( - A = (0.000139, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5058, - label = "Cd/H/Ct;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000816, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5080, - label = "C/H2/CsS;C_rad/H/CsS", - kinetics = ArrheniusEP( - A = (0.000844, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5125, - label = "C/H/Cs2S;C_rad/Cs2S", - kinetics = ArrheniusEP( - A = (0.000162, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5170, - label = "C/H3/CS;C_rad/H2/CS", - kinetics = ArrheniusEP( - A = (0.00281, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (19.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5215, - label = "C/H2/CSCs;C_rad/H/CSCs", - kinetics = ArrheniusEP( - A = (0.00289, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5260, - label = "C/H/Cs2CS;C_rad/CSCs2", - kinetics = ArrheniusEP( - A = (0.000273, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5305, - label = "Cd/H/NonDeS;Cd_rad/NonDeS", - kinetics = ArrheniusEP( - A = (0.00297, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (-3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5350, - label = "Cd/H/CS;Cd_rad/CS", - kinetics = ArrheniusEP( - A = (0.051, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (20.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5395, - label = "C/H2/CdS;C_rad/H/CdS", - kinetics = ArrheniusEP( - A = (0.00134, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5442, - label = "C/H/CSCsS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.000174, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5485, - label = "C/H2/CSS;C_rad/H/CSS", - kinetics = ArrheniusEP( - A = (0.00145, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5530, - label = "C/H/CSCsS;C_rad/CSCsS", - kinetics = ArrheniusEP( - A = (0.000143, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5575, - label = "C/H2/CtS;C_rad/H/CtS", - kinetics = ArrheniusEP( - A = (0.00118, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5620, - label = "C/H/CtCsS;C_rad/CtCsS", - kinetics = ArrheniusEP( - A = (0.000354, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5665, - label = "C/H2/CbS;C_rad/H/CbS", - kinetics = ArrheniusEP( - A = (0.000212, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5710, - label = "C/H/CbCsS;C_rad/CbCsS", - kinetics = ArrheniusEP( - A = (2.7e-05, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5755, - label = "CS_pri;CS_pri_rad", - kinetics = ArrheniusEP( - A = (0.0548, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5800, - label = "CS/H/NonDeC;CS_rad/Cs", - kinetics = ArrheniusEP( - A = (0.0141, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5845, - label = "CS/H/NonDeS;CS_rad/S", - kinetics = ArrheniusEP( - A = (0.00677, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5890, - label = "CS/H/Cd;CS_rad/Cd", - kinetics = ArrheniusEP( - A = (0.00797, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5935, - label = "CS/H/Ct;CS_rad/Ct", - kinetics = ArrheniusEP( - A = (0.0268, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (15.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 7000, - label = "S_pri;S_pri_rad", - kinetics = ArrheniusEP( - A = (301, 'cm^3/(mol*s)'), - n = 3.15, - alpha = 0, - E0 = (4.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 7007, - label = "S/H/NonDeC;S_rad/NonDeC", - kinetics = ArrheniusEP( - A = (668, 'cm^3/(mol*s)'), - n = 3.15, - alpha = 0, - E0 = (1.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 7014, - label = "S/H/Cd;S_rad/Cd", - kinetics = ArrheniusEP( - A = (789, 'cm^3/(mol*s)'), - n = 3.15, - alpha = 0, - E0 = (1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 7021, - label = "S/H/Ct;S_rad/Ct", - kinetics = ArrheniusEP( - A = (4210, 'cm^3/(mol*s)'), - n = 3.15, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 7028, - label = "S/H/Cb;S_rad/Cb", - kinetics = ArrheniusEP( - A = (189, 'cm^3/(mol*s)'), - n = 3.15, - alpha = 0, - E0 = (2.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", -) - -entry( - index = 7035, - label = "S/H/NonDeS;S_rad/NonDeS", - kinetics = ArrheniusEP( - A = (113, 'cm^3/(mol*s)'), - n = 3.15, - alpha = 0, - E0 = (0.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", -) - diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index d54690d4b2..e87b4225ed 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -1,54 +1,3 @@ -CH2CH2OH_p -multiplicity 2 -1 O u0 p2 c0 {2,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u1 p0 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} - -CH3CO_p -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,D} {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -CH4b -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -CH3SH_r1 -1 *1 S u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *2 H u0 p0 c0 {1,S} - -C4H9-3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} - C4H9O multiplicity 2 1 O u0 p2 c0 {4,S} {14,S} @@ -66,175 +15,54 @@ multiplicity 2 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} -SH_p1 -multiplicity 2 -1 *1 S u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -C4H5-5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} - -C4H7O2 -multiplicity 2 -1 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {6,S} -3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {13,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} - -CH3CH2OOH_p -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} - -C4H6-5 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 *1 C u0 p0 c0 {4,D} {9,S} {10,S} -4 C u0 p0 c0 {2,D} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} - -C4H5-4 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,D} -4 *3 C u1 p0 c0 {3,D} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} - -C4H4 -1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} - -vC3H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *1 C u1 p0 c0 {2,D} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} - -OH_p23 -multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} - -NO3_p -multiplicity 2 -1 *1 O u1 p2 c0 {4,S} -2 O u0 p3 c-1 {4,S} -3 O u0 p2 c0 {4,D} -4 N u0 p0 c+1 {1,S} {2,S} {3,D} - -C3H6-3 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 *2 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C3H6-2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C2H4O -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {3,S} - -NH2b +CH2N-2 multiplicity 2 -1 *3 N u1 p1 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} +1 N u0 p1 c0 {2,D} {3,S} +2 *3 C u1 p0 c0 {1,D} {4,S} 3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} -O2 -multiplicity 3 -1 *3 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -C7H8-4 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} +C7H12-3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 *2 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} -C3H4 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {7,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} +C7H12-2 +1 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} C4H7O-5 multiplicity 2 @@ -251,17 +79,22 @@ multiplicity 2 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -C3H5O-2 +C5H9-1 multiplicity 2 -1 *3 O u1 p2 c0 {4,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {1,S} {3,D} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u1 p0 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} C5H9-2 multiplicity 2 @@ -295,39 +128,39 @@ multiplicity 2 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} -C4H9O-13 +C5H9-4 multiplicity 2 -1 *3 O u1 p2 c0 {4,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -C4H9O-12 +C5H9-5 multiplicity 2 -1 O u0 p2 c0 {3,S} {14,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 *3 C u1 p0 c0 {2,S} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} C4H7O-3 multiplicity 2 @@ -359,2126 +192,2141 @@ multiplicity 2 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -C2H3_p +CH2CHNH multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -CH4 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 N u0 p1 c0 {2,D} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u1 p0 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} -HSS_p1 +C7H11 multiplicity 2 -1 S u0 p2 c0 {2,S} {3,S} -2 *1 S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} -C2H5O-3 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 *3 C u1 p0 c0 {1,S} {7,S} {8,S} +C7H12 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +7 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} + +CH3N-2 +1 N u0 p1 c0 {2,D} {5,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} -C9H12 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {1,S} {5,B} {6,B} -5 C u0 p0 c0 {4,B} {7,B} {17,S} -6 C u0 p0 c0 {4,B} {9,B} {21,S} -7 C u0 p0 c0 {5,B} {8,B} {18,S} -8 C u0 p0 c0 {7,B} {9,B} {19,S} -9 C u0 p0 c0 {6,B} {8,B} {20,S} -10 *2 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {6,S} +CH3_p1 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} -C5H10O -1 O u0 p2 c0 {6,D} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {1,D} {2,S} {5,S} +C5H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 *2 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -C4H10O-12 -1 O u0 p2 c0 {3,S} {15,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} +CH5N +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} -C4H10O-13 -1 *1 O u0 p2 c0 {3,S} {15,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +C4H8O2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +7 *2 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 *2 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} -C4H10O-10 -1 O u0 p2 c0 {3,S} {15,S} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +C4H6S +1 S u0 p2 c0 {2,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} 6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} -C4H10O-11 -1 O u0 p2 c0 {3,S} {15,S} +C3H7O +multiplicity 2 +1 O u0 p2 c0 {3,S} {11,S} 2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} - -C6H6 -1 *1 C u0 p0 c0 {2,B} {6,B} {8,S} -2 C u0 p0 c0 {1,B} {3,B} {9,S} -3 C u0 p0 c0 {2,B} {4,B} {10,S} -4 C u0 p0 c0 {3,B} {5,B} {11,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {1,B} {5,B} {7,S} -7 H u0 p0 c0 {6,S} -8 *2 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} - -C9H7-2 -multiplicity 2 -1 C u0 p0 c0 {2,B} {5,S} {8,B} -2 C u0 p0 c0 {1,B} {3,B} {12,S} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {10,S} -5 C u0 p0 c0 {1,S} {9,D} {14,S} -6 C u0 p0 c0 {4,B} {8,B} {13,S} -7 C u0 p0 c0 {9,D} {15,S} {16,S} -8 *3 C u1 p0 c0 {1,B} {6,B} -9 C u0 p0 c0 {5,D} {7,D} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {1,S} -CH3O -multiplicity 2 -1 O u0 p2 c0 {2,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} +HONO_p +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 *2 H u0 p0 c0 {1,S} -H -multiplicity 2 -1 *3 H u1 p0 c0 +H2_p +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} -C2H5O +CH3CHCH3 multiplicity 2 -1 O u0 p2 c0 {3,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} - -C4H10 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -C4H8-2 -1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {2,S} {3,D} {12,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} - -C4H8-3 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {2,S} {3,D} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *2 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} - -C4H8-4 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C4H8-5 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 *1 C u0 p0 c0 {3,D} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 *2 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C4H8-6 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C4H8-7 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -C3H6O-3 -1 O u0 p2 c0 {4,D} -2 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +C3H7S +multiplicity 2 +1 S u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} 3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,D} {2,S} {3,S} -5 *2 H u0 p0 c0 {2,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} -C3H6O-2 -1 *1 O u0 p2 c0 {4,S} {10,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {1,S} {3,D} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 *2 H u0 p0 c0 {1,S} +C2H3O-3 +multiplicity 2 +1 *3 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} -C3H5-4 +C2H3O-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *3 C u1 p0 c0 {2,D} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,D} +2 *3 C u1 p0 c0 {3,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -CH3_p23 +NO2 multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 *3 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} -C3H5-2 +CH2SH_p multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 *3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 S u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} -C3H5O-3 +H2O2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH3CHNH2 multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,D} {2,S} {4,S} -4 *3 C u1 p0 c0 {3,S} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} -N2H3 +C7H8S +1 S u0 p2 c0 {2,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {15,S} +9 *2 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {1,S} + +CH3S multiplicity 2 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *1 N u1 p1 c0 {1,S} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 *3 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} -CH3_p1 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +C6H6S +1 *1 S u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {7,B} {9,S} +6 C u0 p0 c0 {4,B} {7,B} {10,S} +7 C u0 p0 c0 {5,B} {6,B} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {7,S} +13 *2 H u0 p0 c0 {1,S} -CH2CCH2CH3 +aC4H7 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,D} {10,S} {11,S} -4 *1 C u1 p0 c0 {1,S} {3,D} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C7H8-3 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 *1 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} +12 *2 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} -C5H12-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +C7H8-2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *2 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C7H8-4 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +H2O2_p13 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C8H14 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {7,S} {21,S} {22,S} +7 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +8 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} +9 *2 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} -OH +C8H10 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} + +C8H13 multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +7 C u0 p0 c0 {5,S} {8,S} {20,S} {21,S} +8 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} -C3H3 +CH2CCH multiplicity 2 1 C u0 p0 c0 {2,D} {4,S} {5,S} 2 C u0 p0 c0 {1,D} {3,D} -3 *3 C u1 p0 c0 {2,D} {6,S} +3 *1 C u1 p0 c0 {2,D} {6,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} -CH3O2 +CH3CHN multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 *3 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} +1 N u1 p1 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} -HSS_r12 -multiplicity 2 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u1 p2 c0 {1,S} -3 *2 H u0 p0 c0 {1,S} +CH3C(O)OOH_p +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} -C10H7-2 +C5H9O multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {5,B} -2 C u0 p0 c0 {1,B} {4,B} {8,B} -3 C u0 p0 c0 {1,B} {6,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {1,B} {9,B} {11,S} -6 C u0 p0 c0 {3,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 C u0 p0 c0 {2,B} {10,B} {17,S} -9 C u0 p0 c0 {5,B} {10,B} {16,S} -10 *3 C u1 p0 c0 {8,B} {9,B} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} - -C10H8 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,B} -3 *1 C u0 p0 c0 {1,B} {8,B} {13,S} -4 C u0 p0 c0 {1,B} {9,B} {14,S} -5 C u0 p0 c0 {2,B} {10,B} {17,S} -6 C u0 p0 c0 {2,B} {7,B} {18,S} -7 C u0 p0 c0 {6,B} {8,B} {11,S} -8 C u0 p0 c0 {3,B} {7,B} {12,S} -9 C u0 p0 c0 {4,B} {10,B} {15,S} -10 C u0 p0 c0 {5,B} {9,B} {16,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,S} -13 *2 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {10,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {6,S} +6 *3 C u1 p0 c0 {5,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C4H8O2 -1 O u0 p2 c0 {3,S} {6,S} -2 O u0 p2 c0 {4,S} {5,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -6 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -7 *2 H u0 p0 c0 {3,S} +C4H7O-4 +multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 *3 C u1 p0 c0 {4,S} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -CH2CHO_p +C4H7O-7 multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u1 p0 c0 {3,S} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -C3H8b -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} - -C10H8-2 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,B} -3 C u0 p0 c0 {1,B} {8,B} {13,S} -4 C u0 p0 c0 {1,B} {9,B} {14,S} -5 C u0 p0 c0 {2,B} {10,B} {17,S} -6 C u0 p0 c0 {2,B} {7,B} {18,S} -7 *1 C u0 p0 c0 {6,B} {8,B} {11,S} -8 C u0 p0 c0 {3,B} {7,B} {12,S} -9 C u0 p0 c0 {4,B} {10,B} {15,S} -10 C u0 p0 c0 {5,B} {9,B} {16,S} -11 *2 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {10,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} - -CH4O -1 O u0 p2 c0 {2,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *2 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} -C2H5b -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +HCl +1 *1 Cl u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} -C6H11 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *3 C u1 p0 c0 {4,S} {5,S} {17,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +C6H12O2 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 *1 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *2 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C3H6 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C3H7 +C5H9-3 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -HCO_r3 -multiplicity 2 -1 O u0 p2 c0 {2,D} -2 *3 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} +HNCO +1 O u0 p2 c0 {3,D} +2 *1 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 H u0 p0 c0 {2,S} -C3H5 +HNCN multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} +1 *1 N u0 p1 c0 {3,D} {4,S} +2 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 H u0 p0 c0 {1,S} + +CH4O-2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {1,S} -ipC4H9 +C4H5S multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {1,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} +1 S u0 p2 c0 {3,S} {9,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {10,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} -CH3SH_r2 +C3H3S-2 +multiplicity 2 1 S u0 p2 c0 {2,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *2 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} -HONO_p -1 *3 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {3,D} -3 N u0 p1 c0 {1,S} {2,D} -4 *2 H u0 p0 c0 {1,S} +C3H3S-3 +multiplicity 2 +1 S u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *3 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} -H2_p -1 *2 H u0 p0 c0 {2,S} -2 *3 H u0 p0 c0 {1,S} +CH3C(O)OO_r3 +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 *3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} -C5H9O2 +C2H3S-3 multiplicity 2 -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -6 *3 C u1 p0 c0 {4,S} {14,S} {15,S} -7 C u0 p0 c0 {1,S} {2,D} {16,S} +1 S u0 p2 c0 {3,S} {6,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +C2H3S-2 +multiplicity 2 +1 S u0 p2 c0 {3,D} +2 *3 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C5H10-4 +1 *1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} -C3H8 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +C5H10-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -CH3CHCH3 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +C5H10-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} - -OH_p1 -multiplicity 2 -1 *1 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} +10 *2 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C5H9-1 -multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {4,S} {5,D} -4 *1 C u1 p0 c0 {2,S} {3,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} +C5H10-1 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -CH2O -1 O u0 p2 c0 {2,D} -2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *2 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -CH3O_p -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -NO2 +CH2CHCH2 multiplicity 2 -1 *3 O u1 p2 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 N u0 p1 c0 {1,S} {2,D} +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} -C12H7 +C2H4N-2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {7,B} -3 C u0 p0 c0 {1,B} {6,B} {11,S} -4 C u0 p0 c0 {1,B} {8,B} {12,S} -5 C u0 p0 c0 {2,B} {9,B} {13,S} -6 C u0 p0 c0 {3,B} {10,B} {16,S} -7 C u0 p0 c0 {2,B} {10,B} {18,S} -8 C u0 p0 c0 {4,B} {9,B} {15,S} -9 C u0 p0 c0 {5,B} {8,B} {14,S} -10 C u0 p0 c0 {6,B} {7,B} {17,S} -11 C u0 p0 c0 {3,S} {12,D} {19,S} -12 *3 C u1 p0 c0 {4,S} {11,D} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {9,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {11,S} +1 N u0 p1 c0 {2,S} {3,D} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} -CH2SH_p +CH2OH_p multiplicity 2 -1 S u0 p2 c0 {2,S} {5,S} +1 O u0 p2 c0 {2,S} {5,S} 2 C u1 p0 c0 {1,S} {3,S} {4,S} 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} -NO_p +C6H9 multiplicity 2 -1 O u0 p2 c0 {2,D} -2 *1 N u1 p1 c0 {1,D} - -H2O2 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -CH3CHNH2 +HSS_r3 multiplicity 2 -1 N u0 p1 c0 {3,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} -C4H7-6 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +CH5N-2 +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} -C4H7-5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 *3 C u1 p0 c0 {3,D} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +HSSH_p23 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} -C4H7-4 +CH4N-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +1 *3 N u1 p1 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} -C4H7-3 +SH multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 *3 C u1 p0 c0 {2,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +1 *3 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3CH2NH2_1 +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +C7H8 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} -C4H7-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *3 C u1 p0 c0 {3,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +CH3CH2NH2_3 +1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} -aC4H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +CH3CH2NH2_2 +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +C4H10O-9 +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} - -C12H8 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {6,B} {9,S} -3 C u0 p0 c0 {1,B} {5,B} {8,B} -4 C u0 p0 c0 {1,B} {7,B} {10,S} -5 C u0 p0 c0 {3,B} {11,B} {13,S} -6 C u0 p0 c0 {2,B} {11,B} {15,S} -7 C u0 p0 c0 {4,B} {12,B} {16,S} -8 C u0 p0 c0 {3,B} {12,B} {18,S} -9 *1 C u0 p0 c0 {2,S} {10,D} {19,S} -10 C u0 p0 c0 {4,S} {9,D} {20,S} -11 C u0 p0 c0 {5,B} {6,B} {14,S} -12 C u0 p0 c0 {7,B} {8,B} {17,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {11,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {12,S} -18 H u0 p0 c0 {8,S} -19 *2 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -HO +CH2CH2NH2 multiplicity 2 -1 *1 O u1 p2 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} -pC4H9 +H3N2-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} -C4H8O-2 -1 *1 O u0 p2 c0 {5,S} {13,S} +CHOS +multiplicity 2 +1 *3 S u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +C5H10O +1 O u0 p2 c0 {6,D} 2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} 3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {1,S} {4,D} {12,S} -6 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 *2 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 *2 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C4H8O-3 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {1,D} {3,S} {13,S} +C9H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 *3 C u1 p0 c0 {2,B} {6,B} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} + +S_rad +multiplicity 3 +1 *3 S u2 p2 c0 + +CH2S2-2 +1 *1 S u0 p2 c0 {3,S} {5,S} +2 S u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {1,S} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH2 +multiplicity 2 +1 *3 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C2H6O-2 +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H6O-3 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H8O2-2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +NCN +multiplicity 3 +1 N u1 p1 c0 {3,D} +2 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +NCO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 *1 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +C3H8O +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +H3NO-2 +1 *1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {1,S} + +CH4b +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C4H8-7 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 *2 H u0 p0 c0 {5,S} -C4H8O-4 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,D} {2,S} {4,S} +NO3_p +multiplicity 2 +1 *1 O u1 p2 c0 {4,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} + +NH2b +multiplicity 2 +1 *3 N u1 p1 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH2OS +1 *1 S u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {1,S} + +C4H9O-13 +multiplicity 2 +1 *3 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 *2 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C4H8O-5 -1 O u0 p2 c0 {5,D} -2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,D} {2,S} {4,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +C4H9O-12 +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C4H8O-6 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +CH4O +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +C4H9O-10 +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} 4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,D} {2,S} {4,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {4,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} -C5H12 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +CH2 +multiplicity 3 +1 *3 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -CH2CHCHCH3 +C2H3_p multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C5H10 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -NH_p -multiplicity 3 -1 *3 N u2 p1 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} -C4H3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *3 C u1 p0 c0 {1,D} {3,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {7,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} -tC5H11 +C3H7O2 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} -pC4H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +C4H10O-12 +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} - -C7H8-3 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 *1 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 *2 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} - -C7H8-2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *1 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 *2 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} - -C2H3O -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *3 C u1 p0 c0 {1,D} {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -C9H8-2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 *1 C u0 p0 c0 {1,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {6,B} {14,S} -4 C u0 p0 c0 {2,B} {5,B} {11,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {3,B} {5,B} {13,S} -7 C u0 p0 c0 {1,S} {9,D} {15,S} -8 C u0 p0 c0 {9,D} {16,S} {17,S} -9 C u0 p0 c0 {7,D} {8,D} -10 *2 H u0 p0 c0 {2,S} +C4H10O-13 +1 *1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} - -CH2OOH_p -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {6,S} -3 C u1 p0 c0 {1,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *2 H u0 p0 c0 {1,S} -C4H8O -1 O u0 p2 c0 {5,D} +C4H10O-10 +1 O u0 p2 c0 {3,S} {15,S} 2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {1,D} {2,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} 6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -C3H6O -1 O u0 p2 c0 {4,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,D} {2,S} {10,S} -5 *2 H u0 p0 c0 {2,S} +C4H10O-11 +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -CH3CH2NH +C2H5S multiplicity 2 -1 N u1 p1 c0 {2,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} - -CH4O2 -1 O u0 p2 c0 {2,S} {3,S} -2 *1 O u0 p2 c0 {1,S} {7,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *2 H u0 p0 c0 {2,S} +1 S u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} -C5H9O-2 +C2H5O multiplicity 2 -1 O u0 p2 c0 {6,D} -2 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -5 *3 C u1 p0 c0 {2,S} {3,S} {6,S} -6 C u0 p0 c0 {1,D} {4,S} {5,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C4H10 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -C5H9O-3 +CHS multiplicity 2 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,D} {2,S} {4,S} -6 *3 C u1 p0 c0 {2,S} {14,S} {15,S} +1 S u0 p2 c0 {2,D} +2 *3 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +C3H6O-3 +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -H2O2_p13 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +C3H6O-2 +1 *1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {1,S} -CH3CH2OH_rO -1 *1 O u0 p2 c0 {2,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} +C2H4S-2 +1 S u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 *2 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {1,S} -C6H11O2 +CH2CCH2CH3 multiplicity 2 -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -4 C u0 p0 c0 {3,S} {8,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {2,D} {6,S} -8 *3 C u1 p0 c0 {4,S} {18,S} {19,S} -9 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {3,S} -C6H12O2-3 -1 O u0 p2 c0 {5,S} {8,S} -2 O u0 p2 c0 {8,D} -3 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {1,S} {2,D} {7,S} +C2H4S-4 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {1,S} + +C3H6S2 +1 S u0 p2 c0 {3,S} {11,S} +2 S u0 p2 c0 {5,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *2 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} -C6H12O2-2 -1 O u0 p2 c0 {5,S} {8,S} -2 O u0 p2 c0 {8,D} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {1,S} {2,D} {7,S} -9 *2 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +HSS_r12 +multiplicity 2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} -C6H12O2-4 -1 O u0 p2 c0 {5,S} {8,S} -2 O u0 p2 c0 {8,D} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -5 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {1,S} {2,D} {7,S} +C3H7O-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 *2 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {1,S} -CH2CCH +C3H7O-3 multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 *1 C u1 p0 c0 {2,D} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} -C2H6 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +C3H7O-4 +multiplicity 2 +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} -C2H5 +C2H5b multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -C2H4 -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -C2H3 +C2H5O-3 multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *3 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} -HNO_p -1 O u0 p2 c0 {2,D} -2 *3 N u0 p1 c0 {1,D} {3,S} -3 *2 H u0 p0 c0 {2,S} - -HNO_r -1 O u0 p2 c0 {2,D} -2 *1 N u0 p1 c0 {1,D} {3,S} -3 *2 H u0 p0 c0 {2,S} +C2H5O-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} -C4H10O-4 -1 O u0 p2 c0 {4,S} {15,S} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +ipC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 *2 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CH3OH_p +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +C2H4O-2 +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {1,S} + +C8H9S +multiplicity 2 +1 S u0 p2 c0 {4,S} {18,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {3,B} {8,B} {13,S} +6 C u0 p0 c0 {3,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {9,B} {14,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {1,S} + +pC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C7H7S +multiplicity 2 +1 S u0 p2 c0 {8,S} {15,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {9,S} +6 C u0 p0 c0 {4,B} {7,B} {10,S} +7 C u0 p0 c0 {5,B} {6,B} {12,S} +8 *3 C u1 p0 c0 {1,S} {2,S} {14,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} 15 H u0 p0 c0 {1,S} -C4H10O-5 -1 O u0 p2 c0 {2,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {3,S} {9,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +C5H12-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +pC4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} -C4H10O-6 -1 O u0 p2 c0 {2,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {3,S} +C3H7O2-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} -C4H10O-7 -1 O u0 p2 c0 {2,S} {15,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +C4H8O +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} 6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} -CH3C(O)OOH_p -1 O u0 p2 c0 {2,S} {5,S} -2 O u0 p2 c0 {1,S} {9,S} -3 O u0 p2 c0 {5,D} -4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -5 C u0 p0 c0 {1,S} {3,D} {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {2,S} +CHS2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {4,S} +2 S u0 p2 c0 {3,D} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} -C7H7 +CH3CH2NH multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {10,S} -4 C u0 p0 c0 {2,B} {5,B} {9,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 *3 C u1 p0 c0 {1,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 N u1 p1 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} -C4H10O-2 -1 O u0 p2 c0 {4,S} {15,S} -2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} -4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 *2 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +C6H11O2 +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {8,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {2,D} {6,S} +8 *3 C u1 p0 c0 {4,S} {18,S} {19,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} -C4H10O-3 -1 O u0 p2 c0 {4,S} {15,S} -2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +C4H8S +1 S u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} 6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} -H2 -1 *1 H u0 p0 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} +CH3N +1 *1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {1,S} -S2_p1 -multiplicity 3 -1 *1 S u1 p2 c0 {2,S} -2 S u1 p2 c0 {1,S} +CH3O +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} -C4H10O-8 -1 O u0 p2 c0 {2,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} +HNO_p +1 O u0 p2 c0 {2,D} +2 *3 N u0 p1 c0 {1,D} {3,S} +3 *2 H u0 p0 c0 {2,S} -C5H9O -multiplicity 2 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,D} {2,S} {6,S} -6 *3 C u1 p0 c0 {5,S} {14,S} {15,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +HNO_r +1 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *2 H u0 p0 c0 {2,S} -C6H5 +CHCCHCH3 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {8,S} -2 C u0 p0 c0 {1,B} {4,B} {7,S} -3 C u0 p0 c0 {1,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {6,B} {10,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 *3 C u1 p0 c0 {4,B} {5,B} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -C5H9-4 +C7H7 multiplicity 2 -1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u0 p0 c0 {2,S} {3,D} {12,S} -5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {10,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *3 C u1 p0 c0 {1,S} {13,S} {14,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -N2H4 -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 N u0 p1 c0 {1,S} {5,S} {6,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +S2_p1 +multiplicity 3 +1 *1 S u1 p2 c0 {2,S} +2 S u1 p2 c0 {1,S} -HCN_r -1 N u0 p1 c0 {2,T} -2 *1 C u0 p0 c0 {1,T} {3,S} -3 *2 H u0 p0 c0 {2,S} +C3H8O2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {2,S} -CHO_p1 +HCO_r3 multiplicity 2 1 O u0 p2 c0 {2,D} -2 *1 C u1 p0 c0 {1,D} {3,S} +2 *3 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} -C3H3-2 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +C4H6-2 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} -C4H7O-4 -multiplicity 2 -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,D} {2,S} {5,S} -5 *3 C u1 p0 c0 {4,S} {11,S} {12,S} +C4H6-3 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -C4H8-8 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +C4H6-4 +1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} 5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H6-5 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *1 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -CH3CHNH_2 -1 *1 N u0 p1 c0 {3,D} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 *2 H u0 p0 c0 {1,S} - -CH3CHNH_1 -1 N u0 p1 c0 {3,D} {8,S} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} - -C8H10 -1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *2 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} - -C6H12O2 -1 O u0 p2 c0 {5,S} {8,S} -2 O u0 p2 c0 {8,D} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -6 *1 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {1,S} {2,D} {7,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 *2 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C5H9-3 +H3N2 multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {2,S} -HNCO -1 O u0 p2 c0 {3,D} -2 *1 N u0 p1 c0 {3,D} {4,S} -3 C u0 p0 c0 {1,D} {2,D} -4 *2 H u0 p0 c0 {2,S} +H_p +multiplicity 2 +1 *1 H u1 p0 c0 -HNCN +CH2CH2CH3 multiplicity 2 -1 *1 N u0 p1 c0 {3,D} {4,S} -2 N u1 p1 c0 {3,D} -3 C u0 p0 c0 {1,D} {2,D} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +HONO_r +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} 4 *2 H u0 p0 c0 {1,S} -NH3_r -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +C3H4S +1 S u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} -CH4O-2 -1 *1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +CH3S-2 +multiplicity 2 +1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} -C4H6-2 -1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +CH3OO_p +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +C4H9-4 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} 2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {2,S} {3,T} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} 5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} -H2O_p -1 *3 O u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -C3H7-2 +C4H9-3 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *3 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -C2H5O-2 +C4H9-2 multiplicity 2 -1 O u0 p2 c0 {2,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *3 C u1 p0 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} -C4H9O-11 +CH3CH2OO_r3 multiplicity 2 -1 O u0 p2 c0 {5,S} {14,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *3 C u1 p0 c0 {1,S} {2,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C4H6-4 -1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 *2 H u0 p0 c0 {1,S} +C3H6S-2 +1 S u0 p2 c0 {2,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 *2 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} -CH3OH_p -1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} +H3NO +1 O u0 p2 c0 {2,S} {5,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} -C4H9O-10 +C6H5S multiplicity 2 -1 O u0 p2 c0 {2,S} {14,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +1 *3 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {7,B} {9,S} +6 C u0 p0 c0 {4,B} {7,B} {10,S} +7 C u0 p0 c0 {5,B} {6,B} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {7,S} -C3H5O -multiplicity 2 -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 *3 C u1 p0 c0 {2,S} {4,S} {8,S} -4 C u0 p0 c0 {1,D} {3,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +H2S +1 *3 S u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -NH -multiplicity 3 -1 *3 N u2 p1 c0 {2,S} -2 H u0 p0 c0 {1,S} +H2O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -CH3C(O)OO_r3 +H2N multiplicity 2 -1 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {5,D} -3 *3 O u1 p2 c0 {1,S} -4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -5 C u0 p0 c0 {1,S} {2,D} {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +1 *1 N u1 p1 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -CH3CHN -multiplicity 2 -1 N u1 p1 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +C4H10b +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} -H_p -multiplicity 2 -1 *1 H u1 p0 c0 +C2H4S2 +1 S u0 p2 c0 {3,S} {8,S} +2 S u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} -NO +C4H5-3 multiplicity 2 -1 O u0 p2 c0 {2,D} -2 *3 N u1 p1 c0 {1,D} - -CH2O_p -1 O u0 p2 c0 {2,D} -2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -C3H6-4 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 *2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *3 C u1 p0 c0 {1,S} {3,D} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -CH2CH2CH3 +C4H5-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} -C5H10O2-2 -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {2,D} {17,S} -8 *2 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +C4H5-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -C3H5-3 +C4H5-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {8,S} -4 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 *3 C u1 p0 c0 {3,D} {9,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -HONO_r -1 *1 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {3,D} -3 N u0 p1 c0 {1,S} {2,D} -4 *2 H u0 p0 c0 {1,S} +CH3OOH_rC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} -C5H10-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {14,S} {15,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +C10H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,B} {8,B} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,B} {9,B} {11,S} +9 C u0 p0 c0 {8,B} {10,B} {17,S} +10 *3 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} -C5H10-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {14,S} {15,S} -6 H u0 p0 c0 {1,S} +C4H10O +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *2 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -C5H10-1 -1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {3,S} {5,D} -5 C u0 p0 c0 {4,D} {14,S} {15,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -CH2CHCH2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -CH3OO_p -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} - -C3H4-1 -1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} -2 C u0 p0 c0 {3,D} {6,S} {7,S} -3 C u0 p0 c0 {1,D} {2,D} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +C10H8 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 *1 C u0 p0 c0 {1,B} {8,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {14,S} +5 C u0 p0 c0 {2,B} {10,B} {17,S} +6 C u0 p0 c0 {2,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {11,S} +8 C u0 p0 c0 {3,B} {7,B} {12,S} +9 C u0 p0 c0 {4,B} {10,B} {15,S} +10 C u0 p0 c0 {5,B} {9,B} {16,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *2 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} -HSS_r3 +C5H3 multiplicity 2 -1 S u0 p2 c0 {2,S} {3,S} -2 *3 S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 *3 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,T} {7,S} +5 C u0 p0 c0 {3,T} {8,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} -N -multiplicity 4 -1 *3 N u3 p1 c0 +C5H4 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,T} {8,S} +5 C u0 p0 c0 {3,T} {9,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} -C4H9-4 +C5H7 multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} -CHCCHCH3 +C3H5S-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} - -HSSH_p23 -1 *3 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +1 S u0 p2 c0 {3,S} {9,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} -C4H9-2 +C5H9 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} -5 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {3,S} {4,S} {14,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C6H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {10,S} +6 C u0 p0 c0 {4,T} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +HNO3_r +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} +5 *2 H u0 p0 c0 {1,S} + +C2H-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 *2 H u0 p0 c0 {1,S} + +CH3CO_p +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H4S +1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} CH3CHOH_p multiplicity 2 @@ -2491,293 +2339,293 @@ multiplicity 2 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} -iC4H10 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +tC5H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} -NH2_p +C2H4N multiplicity 2 -1 *1 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 N u0 p1 c0 {2,S} {3,D} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} -C9H11 +C2H4O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} + +CH3N2 multiplicity 2 -1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,B} {6,B} -5 C u0 p0 c0 {4,B} {7,B} {16,S} -6 C u0 p0 c0 {4,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} +1 N u0 p1 c0 {2,S} {3,D} +2 *3 N u1 p1 c0 {1,S} {6,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} -CH3CH2OO_r3 +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {3,T} {11,S} +6 C u0 p0 c0 {4,T} {12,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +NH2_p multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 *3 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {3,S} +1 *1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 *3 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +C3H4S-3 +1 S u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {4,S} + +C3H4S-2 +1 S u0 p2 c0 {2,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -C5H9O2-3 +C9H7-2 multiplicity 2 -1 O u0 p2 c0 {4,S} {7,S} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 *3 C u1 p0 c0 {3,S} {4,S} {15,S} -7 C u0 p0 c0 {1,S} {2,D} {16,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {10,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {9,D} {15,S} {16,S} +8 *3 C u1 p0 c0 {1,B} {6,B} +9 C u0 p0 c0 {5,D} {7,D} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -C5H9O2-2 -multiplicity 2 -1 O u0 p2 c0 {4,S} {7,S} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -6 *3 C u1 p0 c0 {3,S} {5,S} {15,S} -7 C u0 p0 c0 {1,S} {2,D} {16,S} +C3H8S +1 S u0 p2 c0 {2,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {1,S} -CH3O-2 +H multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +1 *3 H u1 p0 c0 -C5H11 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *3 C u1 p0 c0 {1,S} {15,S} {16,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +CH3NO +1 *1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {1,S} + +C4H8-2 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -C7H7-3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {12,S} -5 C u0 p0 c0 {2,B} {7,B} {13,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 *3 C u1 p0 c0 {5,B} {6,B} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} +C4H8-3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *2 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} - -Cl -multiplicity 2 -1 *3 Cl u1 p3 c0 - -CH3CH2O_p -multiplicity 2 -1 O u1 p2 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -H2S -1 *3 S u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -CH2CHNH -multiplicity 2 -1 N u0 p1 c0 {2,D} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u1 p0 c0 {2,S} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {1,S} - -CH3OOH_rC -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {7,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *2 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} - -CH3_r3 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -H2O -1 *1 O u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -SH -multiplicity 2 -1 *3 S u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CH3CHCH2CH3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +C4H8-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} -5 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *2 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -CH3CH2NH2_1 -1 N u0 p1 c0 {2,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *2 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +C4H8-5 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *1 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 *2 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -C7H8 -1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 *2 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} +C4H8-6 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -CH3CH2NH2_3 -1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +CH3CH2OOH_p +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} -CH3CH2NH2_2 -1 N u0 p1 c0 {2,S} {9,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +C4H8-8 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -CH3CHO_r1 -1 O u0 p2 c0 {3,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} -4 *2 H u0 p0 c0 {2,S} +CH3_p23 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C3H5O-2 +multiplicity 2 +1 *3 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} -C2H6O -1 O u0 p2 c0 {2,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 *2 H u0 p0 c0 {2,S} +C3H5O-3 +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *3 C u1 p0 c0 {3,S} {8,S} {9,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -O_rad -multiplicity 3 -1 *3 O u2 p2 c0 +C2H3S2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {7,S} +2 S u0 p2 c0 {4,D} +3 *3 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} + +C3H8b +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} C6H12 1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} @@ -2799,232 +2647,248 @@ C6H12 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} -C4H10O-9 -1 O u0 p2 c0 {2,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 *2 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} - -C4H10b -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +C6H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} 2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *3 C u1 p0 c0 {4,S} {5,S} {17,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} -C4H9O-9 -multiplicity 2 -1 O u0 p2 c0 {2,S} {14,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 *3 C u1 p0 c0 {2,S} {12,S} {13,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +C6H10 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -C4H9O-8 +C3H6 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H7 multiplicity 2 -1 O u0 p2 c0 {3,S} {14,S} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {5,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 *3 C u1 p0 c0 {3,S} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} - -C4H7O -multiplicity 2 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {3,S} {5,S} -5 C u0 p0 c0 {1,D} {4,S} {12,S} -6 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -C4H6-3 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 *1 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +C3H4 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} -C4H9O-3 +C3H5 multiplicity 2 -1 O u0 p2 c0 {3,S} {14,S} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 *3 C u1 p0 c0 {2,S} {3,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} -C4H9O-2 +CH2S +1 S u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C3H3 multiplicity 2 -1 O u0 p2 c0 {3,S} {14,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -5 *3 C u1 p0 c0 {2,S} {4,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +CH2O_p +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C5H9O2 +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 *3 C u1 p0 c0 {4,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {2,D} {16,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C4H9O-7 -multiplicity 2 -1 O u0 p2 c0 {5,S} {14,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +C3H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} -C4H9O-6 +C2H3N +multiplicity 3 +1 N u0 p1 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *3 C u2 p0 c0 {1,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +OH_p1 multiplicity 2 -1 O u0 p2 c0 {2,S} {14,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -5 *3 C u1 p0 c0 {2,S} {4,S} {13,S} -6 H u0 p0 c0 {2,S} +1 *1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2O +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2N +multiplicity 2 +1 *3 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C2H6OS +1 S u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +H2NO-2 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +C3H5S2 +multiplicity 2 +1 S u0 p2 c0 {4,S} {10,S} +2 S u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} + +C4H7-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} -C4H9O-5 +C4H7-5 multiplicity 2 -1 O u0 p2 c0 {2,S} {14,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 *3 C u1 p0 c0 {3,S} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *3 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} -C4H9O-4 +C4H7-4 multiplicity 2 -1 O u0 p2 c0 {5,S} {14,S} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *3 C u1 p0 c0 {1,S} {3,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} -HO2_r3 +C4H7-3 multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 *3 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -HO2_r12 -multiplicity 2 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 *2 H u0 p0 c0 {1,S} - -CH2CH2NH2 -multiplicity 2 -1 N u0 p1 c0 {2,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u1 p0 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} - -tC4H9 -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} 2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *3 C u1 p0 c0 {2,S} {3,D} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} @@ -3032,1793 +2896,1796 @@ multiplicity 2 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} - -HSSH_r12 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -CN_p -multiplicity 2 -1 N u0 p1 c0 {2,T} -2 *1 C u1 p0 c0 {1,T} -C4H5-2 +C4H7-2 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {2,S} {3,T} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *3 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C8H9 +CH2CHCHCH3 multiplicity 2 -1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *3 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {17,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {16,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -NO2_p +C2HS multiplicity 2 -1 O u1 p2 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 *1 N u0 p1 c0 {1,S} {2,D} +1 *3 S u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} -CHCH2 +C2H3O multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *1 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -C10H7 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {10,B} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,B} {8,B} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 C u0 p0 c0 {4,B} {9,B} {11,S} -9 C u0 p0 c0 {8,B} {10,B} {17,S} -10 *3 C u1 p0 c0 {2,B} {9,B} -11 H u0 p0 c0 {8,S} +C9H8-2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *1 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *2 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} - -HO2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -C4H10O -1 O u0 p2 c0 {4,S} {15,S} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 *1 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 *2 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} -CH3OOH_p -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {7,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} +CH4O2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {2,S} -iC4H10b -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +C5H9O-2 +multiplicity 2 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {6,S} +6 C u0 p0 c0 {1,D} {4,S} {5,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} -C5H10O2-3 -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {7,D} -3 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {2,D} {17,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 *2 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} - -C9H7 +C5H9O-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {7,B} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 *3 C u1 p0 c0 {2,B} {6,B} -8 C u0 p0 c0 {1,S} {9,T} -9 C u0 p0 c0 {8,T} {16,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 *3 C u1 p0 c0 {2,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {9,S} -CH2OH_p -multiplicity 2 -1 O u0 p2 c0 {2,S} {5,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} +CH3CH2OH_rO +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} -C4H9 +C2H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} -C4H8 -1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +C2H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -S_rad -multiplicity 3 -1 *3 S u2 p2 c0 +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} -C5H7 +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 *1 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {2,S} + +C2H3S multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} +1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -C5H8 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {5,T} -5 C u0 p0 c0 {4,T} {13,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} +C3HS +multiplicity 2 +1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,T} +3 *3 C u1 p0 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,T} {5,S} +5 H u0 p0 c0 {4,S} -C5H9 +CH3_r3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *3 C u1 p0 c0 {3,S} {4,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} -C5H10O-3 -1 O u0 p2 c0 {6,D} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +C3H8O-4 +1 O u0 p2 c0 {3,S} {12,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C3H8O-3 +1 O u0 p2 c0 {2,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C3H8O-2 +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {2,S} {8,S} {12,S} {13,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {1,D} {2,S} {5,S} -7 H u0 p0 c0 {2,S} -8 *2 H u0 p0 c0 {4,S} +4 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 *2 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} -C5H10O-2 -1 O u0 p2 c0 {6,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {1,D} {2,S} {5,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +N2H4 +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -C4H5 +HCN_r +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *2 H u0 p0 c0 {2,S} + +N2H3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 *3 C u1 p0 c0 {2,D} {9,S} -5 H u0 p0 c0 {1,S} +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H6O2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {2,S} + +C3H5S +multiplicity 2 +1 S u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {2,S} {4,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} -C6H11O2-4 +H2O_p +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C4H9O-11 multiplicity 2 -1 O u0 p2 c0 {7,S} {8,S} -2 O u0 p2 c0 {8,D} -3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} -7 *3 C u1 p0 c0 {1,S} {4,S} {19,S} -8 C u0 p0 c0 {1,S} {2,D} {6,S} +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {1,S} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {1,S} -C4H7 +CH4N multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 *3 C u1 p0 c0 {2,S} {10,S} {11,S} -4 C u0 p0 c0 {2,D} {8,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} - -C4H6 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {3,T} {10,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} - -C5H10O2 -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -6 *1 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {2,D} {17,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 *2 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -NH3 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +NH_p +multiplicity 3 +1 *3 N u2 p1 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} -NH2 +CH3 multiplicity 2 -1 *3 N u1 p1 c0 {2,S} {3,S} +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {1,S} -C7H7-4 -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {3,B} {7,B} {13,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 *3 C u1 p0 c0 {5,B} {6,B} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +C2 +multiplicity 3 +1 C u1 p0 c0 {2,T} +2 *3 C u1 p0 c0 {1,T} -C6H11O2-2 -multiplicity 2 -1 O u0 p2 c0 {4,S} {8,S} -2 O u0 p2 c0 {8,D} -3 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} -7 *3 C u1 p0 c0 {3,S} {5,S} {19,S} -8 C u0 p0 c0 {1,S} {2,D} {6,S} +C5H12O +1 O u0 p2 c0 {4,S} {18,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} - -C2H6O-2 -1 O u0 p2 c0 {2,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *2 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {1,S} -C2H6O-3 -1 O u0 p2 c0 {2,S} {3,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +CN +multiplicity 2 +1 N u0 p1 c0 {2,T} +2 *3 C u1 p0 c0 {1,T} -HNO3_r -1 *1 O u0 p2 c0 {4,S} {5,S} -2 O u0 p3 c-1 {4,S} -3 O u0 p2 c0 {4,D} -4 N u0 p0 c+1 {1,S} {2,S} {3,D} -5 *2 H u0 p0 c0 {1,S} +N +multiplicity 4 +1 *3 N u3 p1 c0 -C7H7-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {7,B} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 *3 C u1 p0 c0 {2,B} {6,B} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +C9H16 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {9,S} {22,S} {23,S} +7 C u0 p0 c0 {3,S} {4,S} {16,S} {17,S} +8 C u0 p0 c0 {5,S} {9,S} {18,S} {19,S} +9 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +13 *2 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} -C6H11O2-3 -multiplicity 2 -1 O u0 p2 c0 {4,S} {8,S} -2 O u0 p2 c0 {8,D} -3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} -7 *3 C u1 p0 c0 {3,S} {4,S} {19,S} -8 C u0 p0 c0 {1,S} {2,D} {6,S} +iC4H10 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} -C5H10-4 -1 *1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {3,S} {4,D} {15,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {1,S} +C9H15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +8 C u0 p0 c0 {5,S} {9,S} {22,S} {23,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {24,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} + +C9H12 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {17,S} +6 C u0 p0 c0 {4,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 *2 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} -C9H8 -1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *1 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 C u0 p0 c0 {1,S} {9,T} -9 C u0 p0 c0 {8,T} {17,S} +C9H11 +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 *2 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} -CH3S_p +Cl multiplicity 2 -1 S u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -HCl -1 *1 Cl u0 p3 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} - -NCN -multiplicity 3 -1 N u1 p1 c0 {3,D} -2 N u1 p1 c0 {3,D} -3 C u0 p0 c0 {1,D} {2,D} +1 *3 Cl u1 p3 c0 -NCO +CH3CH2O_p multiplicity 2 -1 O u0 p2 c0 {3,D} -2 *1 N u1 p1 c0 {3,D} -3 C u0 p0 c0 {1,D} {2,D} +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} -C4H5-3 +HN2 multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *3 C u1 p0 c0 {1,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -H2S_r -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} +1 N u0 p1 c0 {2,D} {3,S} +2 *3 N u1 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} -C2H +CH3CHCH2CH3 multiplicity 2 -1 C u0 p0 c0 {2,T} {3,S} -2 *3 C u1 p0 c0 {1,T} -3 H u0 p0 c0 {1,S} - -C2H2 -1 C u0 p0 c0 {2,T} {3,S} -2 *1 C u0 p0 c0 {1,T} {4,S} -3 H u0 p0 c0 {1,S} -4 *2 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} -C2H3O-2 -multiplicity 2 +CH3CHO_r1 1 O u0 p2 c0 {3,D} -2 *3 C u1 p0 c0 {3,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {4,S} -4 H u0 p0 c0 {3,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 *2 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} -CH2 -multiplicity 3 -1 *3 C u2 p0 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -CH3 +C4H7S multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *2 H u0 p0 c0 {1,S} - -C3H8O -1 O u0 p2 c0 {3,S} {12,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {2,S} +1 S u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} 6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C4H9O-9 +multiplicity 2 +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C3H7O +C4H9O-8 multiplicity 2 -1 O u0 p2 c0 {3,S} {11,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *3 C u1 p0 c0 {2,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {3,S} {12,S} {13,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} - -C2 -multiplicity 3 -1 C u1 p0 c0 {2,T} -2 *3 C u1 p0 c0 {1,T} - -C2H-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,T} {3,S} -2 C u1 p0 c0 {1,T} -3 *2 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C2H3O-3 +C4H7O multiplicity 2 -1 *3 O u1 p2 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,S} {2,D} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -C2H4O-2 -1 *1 O u0 p2 c0 {2,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *2 H u0 p0 c0 {1,S} - -C2H6O2 -1 O u0 p2 c0 {2,S} {3,S} -2 *1 O u0 p2 c0 {1,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 *2 H u0 p0 c0 {2,S} - -C3H8O2 -1 O u0 p2 c0 {2,S} {3,S} -2 *1 O u0 p2 c0 {1,S} {13,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} -13 *2 H u0 p0 c0 {2,S} -C3H7O2 +C4H9O-3 multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 *3 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C3H7O2-2 +C4H9O-2 multiplicity 2 -1 O u0 p2 c0 {2,S} {5,S} -2 O u0 p2 c0 {1,S} {12,S} -3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} -5 *3 C u1 p0 c0 {1,S} {3,S} {4,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {2,S} {4,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} - -C3H8O2-2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 *2 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C2H5S +C4H9O-7 multiplicity 2 -1 S u0 p2 c0 {3,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} - -C2H4S -1 S u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {3,S} - -C2H6S -1 S u0 p2 c0 {2,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} -C2H3S +C4H9O-6 multiplicity 2 -1 S u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *3 C u1 p0 c0 {1,D} {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -C3H6S -1 S u0 p2 c0 {4,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,D} {2,S} {10,S} -5 *2 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {2,S} {4,S} {13,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C3H5S +C4H9O-5 multiplicity 2 -1 S u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 *3 C u1 p0 c0 {2,S} {4,S} {8,S} -4 C u0 p0 c0 {1,D} {3,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} - -C3H6S-2 -1 S u0 p2 c0 {2,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,D} {7,S} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 *2 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {3,S} {12,S} {13,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -CH3S +C4H9O-4 multiplicity 2 -1 *3 S u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {1,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C3H5S-2 -multiplicity 2 -1 S u0 p2 c0 {3,S} {9,S} -2 C u0 p0 c0 {3,S} {4,D} {5,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {6,S} -4 C u0 p0 c0 {2,D} {7,S} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {1,S} +C5H10O2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {2,D} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 *2 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} -CHS +CN_p multiplicity 2 -1 S u0 p2 c0 {2,D} -2 *3 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} - -CH2S -1 S u0 p2 c0 {2,D} -2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *2 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} +1 N u0 p1 c0 {2,T} +2 *1 C u1 p0 c0 {1,T} -C2H6OS -1 S u0 p2 c0 {3,S} {9,S} -2 O u0 p2 c0 {3,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 *2 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +C8H9 +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} -C2H5OS +CHCH2 multiplicity 2 -1 S u0 p2 c0 {4,S} {8,S} -2 O u0 p2 c0 {4,S} {9,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} - -CH2OS -1 *1 S u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} -5 *2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} -CHOS -multiplicity 2 -1 *3 S u1 p2 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} +CH2S2 +1 S u0 p2 c0 {3,S} {5,S} +2 S u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} -C7H12 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {18,S} {19,S} -4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -7 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {7,S} +iC4H10b +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} -C7H11 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +C5H10O-3 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {8,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} - -C5H9-5 -multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C5H7-2 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,S} {5,D} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 C u0 p0 c0 {3,D} {11,S} {12,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} +C5H10O-2 +1 O u0 p2 c0 {6,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 *2 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} - -C5H8-2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 C u0 p0 c0 {3,D} {12,S} {13,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -C6H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {12,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C6H10 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 C u0 p0 c0 {4,D} {15,S} {16,S} -7 *2 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C5H7-3 -multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} +C3H2S +1 S u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {6,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} -C5H3 +C2H5N +1 N u0 p1 c0 {2,S} {3,D} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +H2S_r +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH2CH2OH_p multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {6,S} -2 C u0 p0 c0 {1,S} {4,T} -3 C u0 p0 c0 {1,S} {5,T} -4 C u0 p0 c0 {2,T} {7,S} -5 C u0 p0 c0 {3,T} {8,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} -C5H4 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,T} -3 C u0 p0 c0 {1,S} {5,T} -4 C u0 p0 c0 {2,T} {8,S} -5 C u0 p0 c0 {3,T} {9,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} +OH_p23 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} -C6H5-2 +SH_p1 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,T} -4 C u0 p0 c0 {2,S} {6,T} -5 C u0 p0 c0 {3,T} {10,S} -6 C u0 p0 c0 {4,T} {11,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} +1 *1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} -C6H6-2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,T} -4 C u0 p0 c0 {1,S} {6,T} -5 C u0 p0 c0 {3,T} {11,S} -6 C u0 p0 c0 {4,T} {12,S} -7 *2 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} +NO2_p +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 N u0 p1 c0 {1,S} {2,D} -C7H12-2 -1 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -8 *2 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +C3H6-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -C7H11-2 +C3H6-3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H6-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +H2NO multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} -5 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} -6 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} -7 *3 C u1 p0 c0 {4,S} {5,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {3,S} +2 *3 N u1 p1 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +O2 +multiplicity 3 +1 *3 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +C8H10S +1 S u0 p2 c0 {2,S} {19,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} +10 *2 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {1,S} -C7H12-3 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -6 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} -7 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +HSS_p1 +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} -C7H11-3 +C2H4S-3 +1 S u0 p2 c0 {2,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +vC3H5 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} -3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -6 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -7 *3 C u1 p0 c0 {1,S} {2,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -C8H14 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} -3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} -5 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} -6 C u0 p0 c0 {1,S} {7,S} {21,S} {22,S} -7 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -8 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} -9 *2 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} +C3H5-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -C8H13 +C3H5-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} -6 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} -7 C u0 p0 c0 {5,S} {8,S} {20,S} {21,S} -8 *3 C u1 p0 c0 {1,S} {6,S} {7,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} -C9H16 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} -3 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -4 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} -6 C u0 p0 c0 {2,S} {9,S} {22,S} {23,S} -7 C u0 p0 c0 {3,S} {4,S} {16,S} {17,S} -8 C u0 p0 c0 {5,S} {9,S} {18,S} {19,S} -9 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 *2 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} +C3H5-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -C9H15 +H2N2 +1 *1 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +OH multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} -3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} -5 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} -6 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} -7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -8 C u0 p0 c0 {5,S} {9,S} {22,S} {23,S} -9 *3 C u1 p0 c0 {2,S} {8,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} +1 *3 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} -C9H16-2 -1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {11,S} -3 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} -5 C u0 p0 c0 {2,S} {8,S} {22,S} {23,S} -6 C u0 p0 c0 {1,S} {8,S} {24,S} {25,S} -7 C u0 p0 c0 {3,S} {9,S} {18,S} {19,S} -8 *1 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -9 C u0 p0 c0 {4,S} {7,S} {20,S} {21,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 *2 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} +C2H5OS +multiplicity 2 +1 S u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} -C9H15-2 +C10H7-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} -6 C u0 p0 c0 {4,S} {5,S} {18,S} {19,S} -7 C u0 p0 c0 {1,S} {9,S} {20,S} {21,S} -8 C u0 p0 c0 {2,S} {9,S} {22,S} {23,S} -9 *3 C u1 p0 c0 {7,S} {8,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {3,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 *3 C u1 p0 c0 {8,B} {9,B} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +C10H8-2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {8,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {14,S} +5 C u0 p0 c0 {2,B} {10,B} {17,S} +6 C u0 p0 c0 {2,B} {7,B} {18,S} +7 *1 C u0 p0 c0 {6,B} {8,B} {11,S} +8 C u0 p0 c0 {3,B} {7,B} {12,S} +9 C u0 p0 c0 {4,B} {10,B} {15,S} +10 C u0 p0 c0 {5,B} {9,B} {16,S} +11 *2 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -H2N +CH3O2 multiplicity 2 -1 *1 N u1 p1 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3SH_r2 +1 S u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH3SH_r1 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} HN multiplicity 3 1 *1 N u2 p1 c0 {2,S} 2 *2 H u0 p0 c0 {1,S} -H2N2 -1 *1 N u0 p1 c0 {2,D} {3,S} -2 N u0 p1 c0 {1,D} {4,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -HN2 -multiplicity 2 -1 N u0 p1 c0 {2,D} {3,S} -2 *3 N u1 p1 c0 {1,D} -3 H u0 p0 c0 {1,S} - -H3N2 +HO multiplicity 2 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *1 N u1 p1 c0 {1,S} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 *2 H u0 p0 c0 {2,S} +1 *1 O u1 p2 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} -H2N2-2 -multiplicity 3 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *3 N u2 p1 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +C2H2S +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} -H3N2-2 +C12H7 multiplicity 2 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *3 N u1 p1 c0 {1,S} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -CH3NO -1 *1 O u0 p2 c0 {2,S} {6,S} -2 N u0 p1 c0 {1,S} {3,D} -3 C u0 p0 c0 {2,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {7,B} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {3,B} {10,B} {16,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {4,B} {9,B} {15,S} +9 C u0 p0 c0 {5,B} {8,B} {14,S} +10 C u0 p0 c0 {6,B} {7,B} {17,S} +11 C u0 p0 c0 {3,S} {12,D} {19,S} +12 *3 C u1 p0 c0 {4,S} {11,D} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {11,S} -CH2NO +C6H11O2-4 multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 N u0 p1 c0 {1,S} {3,D} -3 C u0 p0 c0 {2,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {7,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {1,S} {4,S} {19,S} +8 C u0 p0 c0 {1,S} {2,D} {6,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} -CN +NO_p multiplicity 2 -1 N u0 p1 c0 {2,T} -2 *3 C u1 p0 c0 {1,T} - -CH3N -1 *1 N u0 p1 c0 {2,D} {5,S} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *2 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,D} +2 *1 N u1 p1 c0 {1,D} -CH2N +C6H11O2-3 multiplicity 2 -1 *3 N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -CH3N-2 -1 N u0 p1 c0 {2,D} {5,S} -2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *2 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {3,S} {4,S} {19,S} +8 C u0 p0 c0 {1,S} {2,D} {6,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} -CH2N-2 -multiplicity 2 -1 N u0 p1 c0 {2,D} {3,S} -2 *3 C u1 p0 c0 {1,D} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +C12H8 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {6,B} {9,S} +3 C u0 p0 c0 {1,B} {5,B} {8,B} +4 C u0 p0 c0 {1,B} {7,B} {10,S} +5 C u0 p0 c0 {3,B} {11,B} {13,S} +6 C u0 p0 c0 {2,B} {11,B} {15,S} +7 C u0 p0 c0 {4,B} {12,B} {16,S} +8 C u0 p0 c0 {3,B} {12,B} {18,S} +9 *1 C u0 p0 c0 {2,S} {10,D} {19,S} +10 C u0 p0 c0 {4,S} {9,D} {20,S} +11 C u0 p0 c0 {5,B} {6,B} {14,S} +12 C u0 p0 c0 {7,B} {8,B} {17,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {8,S} +19 *2 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} -CH5N -1 N u0 p1 c0 {2,S} {6,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +C5H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,T} +5 C u0 p0 c0 {4,T} {13,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} -CH4N -multiplicity 2 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +C4H8O-2 +1 *1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {1,S} -CH5N-2 -1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +C4H8O-3 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {5,S} -CH4N-2 -multiplicity 2 -1 *3 N u1 p1 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} +C4H8O-4 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *2 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -CNO -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 *3 N u1 p1 c0 {3,D} -3 C u0 p0 c0 {1,D} {2,D} +C4H8O-5 +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -C2H4N -multiplicity 2 -1 N u0 p1 c0 {2,S} {3,D} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +C4H8O-6 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -C2H3N -multiplicity 3 -1 N u0 p1 c0 {2,D} {3,S} -2 C u0 p0 c0 {1,D} {4,S} {5,S} -3 *3 C u2 p0 c0 {1,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +C4H8O-7 +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} -C2H5N -1 N u0 p1 c0 {2,S} {3,D} -2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +C5H12 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} -C2H4N-2 +C5H10 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C3H5O multiplicity 2 -1 N u0 p1 c0 {2,S} {3,D} -2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {2,S} {4,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} -H3NO -1 O u0 p2 c0 {2,S} {5,S} -2 *1 N u0 p1 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} - -H2NO +CH2OOH_p multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 *3 N u1 p1 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} -H3NO-2 -1 *1 O u0 p2 c0 {2,S} {5,S} -2 N u0 p1 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *2 H u0 p0 c0 {1,S} +C3H6O +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} -H2NO-2 +C4H7O2 multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 N u0 p1 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} -CH4N2 -1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 N u0 p1 c0 {1,S} {3,D} -3 C u0 p0 c0 {2,D} {6,S} {7,S} +C9H15-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {9,S} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,S} {22,S} {23,S} +9 *3 C u1 p0 c0 {7,S} {8,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} + +C6H12O2-3 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *2 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C6H12O2-2 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} +9 *2 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C6H12O2-4 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *2 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +NH3_r +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -CH3N2 -multiplicity 2 -1 N u0 p1 c0 {2,S} {3,D} -2 *3 N u1 p1 c0 {1,S} {6,S} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {2,S} +C3H6S +1 S u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} -C3H8O-2 -1 O u0 p2 c0 {2,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {4,S} -7 *2 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +C9H16-2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {8,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {8,S} {24,S} {25,S} +7 C u0 p0 c0 {3,S} {9,S} {18,S} {19,S} +8 *1 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +9 C u0 p0 c0 {4,S} {7,S} {20,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 *2 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} + +C4H10O-4 +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} +10 *2 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -C3H7O-2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {11,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 *3 C u1 p0 c0 {2,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +C4H10O-5 +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {3,S} {9,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H10O-6 +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -C3H8O-3 -1 O u0 p2 c0 {2,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +C4H10O-7 +1 O u0 p2 c0 {2,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} 4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -C3H7O-3 -multiplicity 2 -1 O u0 p2 c0 {4,S} {11,S} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +C4H10O-2 +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {1,S} - -C5H12O -1 O u0 p2 c0 {4,S} {18,S} -2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} -C5H11O -multiplicity 2 -1 O u0 p2 c0 {3,S} {17,S} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +C4H10O-3 +1 O u0 p2 c0 {4,S} {15,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} -C3H8O-4 -1 O u0 p2 c0 {3,S} {12,S} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 *2 H u0 p0 c0 {2,S} +H2 +1 *1 H u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +C4H10O-8 +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +9 *2 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -C3H7O-4 +C6H6 +1 *1 C u0 p0 c0 {2,B} {6,B} {8,S} +2 C u0 p0 c0 {1,B} {3,B} {9,S} +3 C u0 p0 c0 {2,B} {4,B} {10,S} +4 C u0 p0 c0 {3,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {1,B} {5,B} {7,S} +7 H u0 p0 c0 {6,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C6H5 multiplicity 2 -1 O u0 p2 c0 {2,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -4 *3 C u1 p0 c0 {2,S} {3,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *3 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} -CH3S-2 +CH3O_p multiplicity 2 -1 S u0 p2 c0 {2,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} -C3H7S +CHO_p1 multiplicity 2 -1 S u0 p2 c0 {4,S} {11,S} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {1,S} - -C3H8S -1 S u0 p2 c0 {2,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,D} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} -C2H3S-2 -multiplicity 2 -1 S u0 p2 c0 {3,D} -2 *3 C u1 p0 c0 {3,S} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,S} {6,S} +CH3CHNH_2 +1 *1 N u0 p1 c0 {3,D} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {1,S} -C2H4S-2 -1 S u0 p2 c0 {3,D} +CH3CHNH_1 +1 N u0 p1 c0 {3,D} {8,S} 2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} 3 C u0 p0 c0 {1,D} {2,S} {7,S} 4 *2 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} -C4H7S +CH3OOH_p +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +C3H7-2 multiplicity 2 -1 S u0 p2 c0 {5,D} -2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {3,S} {5,S} -5 C u0 p0 c0 {1,D} {4,S} {12,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -C4H8S -1 S u0 p2 c0 {5,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {1,D} {2,S} {13,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +CNO +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 *3 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +NH +multiplicity 3 +1 *3 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +NO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *3 N u1 p1 c0 {1,D} + +C5H8-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -C2H3S-3 +CH2CHO_p multiplicity 2 -1 S u0 p2 c0 {3,S} {6,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 *3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} - -C2H4S-3 -1 S u0 p2 c0 {2,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {6,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} -C3H3S -multiplicity 2 -1 S u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {4,S} {6,S} -3 C u0 p0 c0 {4,D} {5,S} {7,S} -4 *3 C u1 p0 c0 {2,S} {3,D} -5 H u0 p0 c0 {3,S} +C3H4-1 +1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} -C3H4S -1 S u0 p2 c0 {4,D} -2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 C u0 p0 c0 {1,D} {2,S} {8,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} +H2N2-2 +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 N u2 p1 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} -C4H7S-2 +C5H7-2 multiplicity 2 -1 S u0 p2 c0 {3,S} {12,S} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,D} {9,S} -5 C u0 p0 c0 {4,D} {10,S} {11,S} +1 *3 C u1 p0 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} + +C5H7-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +CH2NO +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} C4H8S-2 1 S u0 p2 c0 {2,S} {13,S} @@ -4835,234 +4702,154 @@ C4H8S-2 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {1,S} -C2H3S2 -multiplicity 2 -1 S u0 p2 c0 {3,S} {7,S} -2 S u0 p2 c0 {4,D} -3 *3 C u1 p0 c0 {1,S} {4,S} {5,S} -4 C u0 p0 c0 {2,D} {3,S} {6,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {1,S} - -C2H4S2 -1 S u0 p2 c0 {3,S} {8,S} -2 S u0 p2 c0 {4,D} -3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {2,D} {3,S} {7,S} -5 *2 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {1,S} - -C3H5S2 -multiplicity 2 -1 S u0 p2 c0 {4,S} {10,S} -2 S u0 p2 c0 {5,D} -3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {5,S} -5 C u0 p0 c0 {2,D} {4,S} {9,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {1,S} - -C3H6S2 -1 S u0 p2 c0 {3,S} {11,S} -2 S u0 p2 c0 {5,D} -3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {2,D} {3,S} {10,S} -6 *2 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {1,S} - -C3H3S-2 -multiplicity 2 -1 S u0 p2 c0 {2,S} {6,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {5,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {7,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} - -C3H4S-2 -1 S u0 p2 c0 {2,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} - -C4H5S +C5H9O2-3 multiplicity 2 -1 S u0 p2 c0 {3,S} {9,S} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {10,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {5,S} - -C4H6S -1 S u0 p2 c0 {2,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *3 C u1 p0 c0 {3,S} {4,S} {15,S} +7 C u0 p0 c0 {1,S} {2,D} {16,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {5,S} - -C7H7S -multiplicity 2 -1 S u0 p2 c0 {8,S} {15,S} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {9,S} -6 C u0 p0 c0 {4,B} {7,B} {10,S} -7 C u0 p0 c0 {5,B} {6,B} {12,S} -8 *3 C u1 p0 c0 {1,S} {2,S} {14,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {1,S} - -C7H8S -1 S u0 p2 c0 {2,S} {16,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {7,B} {12,S} -6 C u0 p0 c0 {4,B} {8,B} {13,S} -7 C u0 p0 c0 {5,B} {8,B} {14,S} -8 C u0 p0 c0 {6,B} {7,B} {15,S} -9 *2 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C8H9S +C5H9O2-2 multiplicity 2 -1 S u0 p2 c0 {4,S} {18,S} -2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {4,S} {5,B} {6,B} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {3,B} {8,B} {13,S} -6 C u0 p0 c0 {3,B} {7,B} {16,S} -7 C u0 p0 c0 {6,B} {9,B} {14,S} -8 C u0 p0 c0 {5,B} {9,B} {15,S} -9 C u0 p0 c0 {7,B} {8,B} {17,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 *3 C u1 p0 c0 {3,S} {5,S} {15,S} +7 C u0 p0 c0 {1,S} {2,D} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {1,S} - -C8H10S -1 S u0 p2 c0 {2,S} {19,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} -3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {5,B} {6,B} -5 C u0 p0 c0 {4,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {8,B} {15,S} -7 C u0 p0 c0 {5,B} {9,B} {16,S} -8 C u0 p0 c0 {6,B} {9,B} {17,S} -9 C u0 p0 c0 {7,B} {8,B} {18,S} -10 *2 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {1,S} -CHS2 +CH3O-2 multiplicity 2 -1 S u0 p2 c0 {3,S} {4,S} -2 S u0 p2 c0 {3,D} -3 *3 C u1 p0 c0 {1,S} {2,D} +1 *3 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH4N2 +1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} 4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} -CH2S2 -1 S u0 p2 c0 {3,S} {5,S} -2 S u0 p2 c0 {3,D} -3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} -4 *2 H u0 p0 c0 {3,S} +C3H3-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} -C3H3S-3 -multiplicity 2 -1 S u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 *3 C u1 p0 c0 {1,D} {2,S} +C2H6S +1 S u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} -C3H4S-3 -1 S u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 *1 C u0 p0 c0 {1,D} {2,S} {8,S} +C4H7S-2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} + +O_rad +multiplicity 3 +1 *3 O u2 p2 c0 + +C3H3S +multiplicity 2 +1 S u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u0 p0 c0 {4,D} {5,S} {7,S} +4 *3 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H6O +1 O u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -8 *2 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} -C3HS +HO2_r3 multiplicity 2 -1 S u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,T} -3 *3 C u1 p0 c0 {1,D} {2,S} -4 C u0 p0 c0 {2,T} {5,S} -5 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} -C3H2S -1 S u0 p2 c0 {2,D} -2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {6,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {4,S} +HO2_r12 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} -C2H4S-4 -1 *1 S u0 p2 c0 {2,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {6,S} +tC4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +HSSH_r12 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *2 H u0 p0 c0 {1,S} C2H3S-4 multiplicity 2 @@ -5073,91 +4860,304 @@ multiplicity 2 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} -CH2S2-2 -1 *1 S u0 p2 c0 {3,S} {5,S} -2 S u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CHS2-2 +multiplicity 2 +1 *3 S u1 p2 c0 {3,S} +2 S u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +C5H10O2-2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {2,D} {17,S} +8 *2 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + +C5H10O2-3 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {2,D} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H8 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *3 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} 5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} -CHS2-2 +C4H7 multiplicity 2 -1 *3 S u1 p2 c0 {3,S} -2 S u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *3 C u1 p0 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} -C2H2S -1 *1 S u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {5,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {3,S} +C4H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {10,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} -C2HS +C7H11-2 multiplicity 2 -1 *3 S u1 p2 c0 {3,S} -2 C u0 p0 c0 {3,T} {4,S} -3 C u0 p0 c0 {1,S} {2,T} -4 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +7 *3 C u1 p0 c0 {4,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} -C6H6S -1 *1 S u0 p2 c0 {2,S} {13,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {8,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {7,B} {9,S} -6 C u0 p0 c0 {4,B} {7,B} {10,S} -7 C u0 p0 c0 {5,B} {6,B} {12,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {7,S} -13 *2 H u0 p0 c0 {1,S} +C7H11-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +7 *3 C u1 p0 c0 {1,S} {2,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} -C6H5S +C7H7-4 multiplicity 2 -1 *3 S u1 p2 c0 {2,S} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} 2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {8,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {7,B} {9,S} -6 C u0 p0 c0 {4,B} {7,B} {10,S} -7 C u0 p0 c0 {5,B} {6,B} {12,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {7,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -C4H7O-7 +C6H11O2-2 multiplicity 2 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} -5 C u0 p0 c0 {1,D} {2,S} {12,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +7 *3 C u1 p0 c0 {3,S} {5,S} {19,S} +8 C u0 p0 c0 {1,S} {2,D} {6,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} -C4H8O-7 -1 O u0 p2 c0 {5,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {1,D} {3,S} {13,S} -6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +C7H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {2,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C7H7-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {2,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C9H8 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *2 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} + +C5H11O +multiplicity 2 +1 O u0 p2 c0 {3,S} {17,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {1,S} + +CH3S_p +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 6bb563e4e7..27406a1b33 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -4239,12 +4239,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -4265,12 +4265,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -4940,12 +4940,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Narendrapurapu, B. S.'"", ""'Simmonett, A. C.'"", ""'Schaefer, H. F.'"", ""'Miller, J. A.'"", ""'Klippenstein, S. J.'""], + authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'115 (49)'"", - pages = ""'14209-14214'"", - year = ""'2011'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'115 (49)'", + pages = "'14209-14214'", + year = "'2011'", ), referenceType = "theory", rank = 4, @@ -4966,12 +4966,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Narendrapurapu, B. S.'"", ""'Simmonett, A. C.'"", ""'Schaefer, H. F.'"", ""'Miller, J. A.'"", ""'Klippenstein, S. J.'""], + authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'115 (49)'"", - pages = ""'14209-14214'"", - year = ""'2011'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'115 (49)'", + pages = "'14209-14214'", + year = "'2011'", ), referenceType = "theory", rank = 4, @@ -4992,12 +4992,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Narendrapurapu, B. S.'"", ""'Simmonett, A. C.'"", ""'Schaefer, H. F.'"", ""'Miller, J. A.'"", ""'Klippenstein, S. J.'""], + authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'115 (49)'"", - pages = ""'14209-14214'"", - year = ""'2011'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'115 (49)'", + pages = "'14209-14214'", + year = "'2011'", ), referenceType = "theory", rank = 4, @@ -5018,12 +5018,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Narendrapurapu, B. S.'"", ""'Simmonett, A. C.'"", ""'Schaefer, H. F.'"", ""'Miller, J. A.'"", ""'Klippenstein, S. J.'""], + authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'115 (49)'"", - pages = ""'14209-14214'"", - year = ""'2011'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'115 (49)'", + pages = "'14209-14214'", + year = "'2011'", ), referenceType = "theory", rank = 4, @@ -5147,12 +5147,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Zador, J.'"", ""'Miller, J. A.'""], + authors = ["'Zador, J.'", "'Miller, J. A.'"], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = ""'Proceedings of the Combustion Institute'"", - volume = ""'35 (1)'"", - pages = ""'181-188'"", - year = ""'2015'"", + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = "'181-188'", + year = "'2015'", ), referenceType = "theory", rank = 4, @@ -5173,12 +5173,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Zador, J.'"", ""'Miller, J. A.'""], + authors = ["'Zador, J.'", "'Miller, J. A.'"], title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = ""'Proceedings of the Combustion Institute'"", - volume = ""'35 (1)'"", - pages = ""'181-188'"", - year = ""'2015'"", + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = "'181-188'", + year = "'2015'", ), referenceType = "theory", rank = 4, @@ -5199,12 +5199,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5225,12 +5225,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5251,12 +5251,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5277,12 +5277,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5303,12 +5303,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5329,12 +5329,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5355,12 +5355,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5381,12 +5381,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5407,12 +5407,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5433,12 +5433,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5459,12 +5459,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5485,12 +5485,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5511,12 +5511,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5537,12 +5537,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5563,12 +5563,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5589,12 +5589,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5615,12 +5615,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5641,12 +5641,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Li, S.-H.'"", ""'Guo, J.-J.'"", ""'Li, R.'"", ""'Wang, F.'"", ""'Li, X.-Y.'""], + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'120 (20)'"", - pages = ""'3424-3432'"", - year = ""'2016'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = "'3424-3432'", + year = "'2016'", ), referenceType = "theory", rank = 4, @@ -5667,12 +5667,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Semenikhin, A. S.'"", ""'Savchenkova, A. S.'"", ""'Chechet, I. V.'"", ""'Matveev, S. G.'"", ""'Liu, Z.'"", ""'Frenklach, M.'"", ""'Mebel, A. M.'""], + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = ""'Physical Chemistry Chemical Physics'"", - volume = ""'19 (37)'"", - pages = ""'25401-25413'"", - year = ""'2017'"", + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = "'25401-25413'", + year = "'2017'", ), referenceType = "theory", rank = 5, @@ -5693,12 +5693,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Violi, A.'"", ""'Truong, T. N.'"", ""'Sarofim, A. F.'""], + authors = ["'Violi, A.'", "'Truong, T. N.'", "'Sarofim, A. F.'"], title = 'Kinetics of Hydrogen Abstraction Reactions from Polycyclic Aromatic Hydrocarbons by H Atoms', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'108 (22)'"", - pages = ""'4846-4852'"", - year = ""'2004'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'108 (22)'", + pages = "'4846-4852'", + year = "'2004'", ), referenceType = "theory", rank = 9, @@ -5719,12 +5719,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Seta, T.'"", ""'Nakajima, M.'"", ""'Miyoshi, A.'""], + authors = ["'Seta, T.'", "'Nakajima, M.'", "'Miyoshi, A.'"], title = 'High-Temperature Reactions of OH Radicals with Benzene and Toluene', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'110 (15)'"", - pages = ""'5081-5090'"", - year = ""'2006'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'110 (15)'", + pages = "'5081-5090'", + year = "'2006'", ), referenceType = "theory", rank = 1, @@ -5745,12 +5745,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Mai, T. V. T.'"", ""'Ratkiewicz, A.'"", ""'Duong, M. v.'"", ""'Huynh, L. K.'""], + authors = ["'Mai, T. V. T.'", "'Ratkiewicz, A.'", "'Duong, M. v.'", "'Huynh, L. K.'"], title = 'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', - journal = ""'Chemical Physics Letters'"", - volume = ""'646'"", - pages = ""'102-109'"", - year = ""'2016'"", + journal = "'Chemical Physics Letters'", + volume = "'646'", + pages = "'102-109'", + year = "'2016'", ), referenceType = "theory", rank = 5, @@ -5771,12 +5771,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Mai, T. V. T.'"", ""'Ratkiewicz, A.'"", ""'Duong, M. v.'"", ""'Huynh, L. K.'""], + authors = ["'Mai, T. V. T.'", "'Ratkiewicz, A.'", "'Duong, M. v.'", "'Huynh, L. K.'"], title = 'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', - journal = ""'Chemical Physics Letters'"", - volume = ""'646'"", - pages = ""'102-109'"", - year = ""'2016'"", + journal = "'Chemical Physics Letters'", + volume = "'646'", + pages = "'102-109'", + year = "'2016'", ), referenceType = "theory", rank = 5, @@ -5797,12 +5797,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Semenikhin, A. S.'"", ""'Savchenkova, A. S.'"", ""'Chechet, I. V.'"", ""'Matveev, S. G.'"", ""'Liu, Z.'"", ""'Frenklach, M.'"", ""'Mebel, A. M.'""], + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = ""'Physical Chemistry Chemical Physics'"", - volume = ""'19 (37)'"", - pages = ""'25401-25413'"", - year = ""'2017'"", + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = "'25401-25413'", + year = "'2017'", ), referenceType = "theory", rank = 5, @@ -5823,12 +5823,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Semenikhin, A. S.'"", ""'Savchenkova, A. S.'"", ""'Chechet, I. V.'"", ""'Matveev, S. G.'"", ""'Liu, Z.'"", ""'Frenklach, M.'"", ""'Mebel, A. M.'""], + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = ""'Physical Chemistry Chemical Physics'"", - volume = ""'19 (37)'"", - pages = ""'25401-25413'"", - year = ""'2017'"", + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = "'25401-25413'", + year = "'2017'", ), referenceType = "theory", rank = 5, @@ -5849,12 +5849,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Semenikhin, A. S.'"", ""'Savchenkova, A. S.'"", ""'Chechet, I. V.'"", ""'Matveev, S. G.'"", ""'Liu, Z.'"", ""'Frenklach, M.'"", ""'Mebel, A. M.'""], + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = ""'Physical Chemistry Chemical Physics'"", - volume = ""'19 (37)'"", - pages = ""'25401-25413'"", - year = ""'2017'"", + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = "'25401-25413'", + year = "'2017'", ), referenceType = "theory", rank = 5, @@ -5875,12 +5875,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Semenikhin, A. S.'"", ""'Savchenkova, A. S.'"", ""'Chechet, I. V.'"", ""'Matveev, S. G.'"", ""'Liu, Z.'"", ""'Frenklach, M.'"", ""'Mebel, A. M.'""], + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = ""'Physical Chemistry Chemical Physics'"", - volume = ""'19 (37)'"", - pages = ""'25401-25413'"", - year = ""'2017'"", + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = "'25401-25413'", + year = "'2017'", ), referenceType = "theory", rank = 5, @@ -5901,12 +5901,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'Semenikhin, A. S.'"", ""'Savchenkova, A. S.'"", ""'Chechet, I. V.'"", ""'Matveev, S. G.'"", ""'Liu, Z.'"", ""'Frenklach, M.'"", ""'Mebel, A. M.'""], + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = ""'Physical Chemistry Chemical Physics'"", - volume = ""'19 (37)'"", - pages = ""'25401-25413'"", - year = ""'2017'"", + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = "'25401-25413'", + year = "'2017'", ), referenceType = "theory", rank = 5, @@ -62740,3 +62740,1175 @@ """, ) +entry( + index = 3020, + label = "H + H2 <=> H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (39.3296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Dean, A. M. [118]""", + longDesc = +u""" +[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. + +Degeneracy not recalculated + +Converted to training reaction from rate rule: X_H;H_rad +""", +) + +entry( + index = 3021, + label = "OH_p23 + H2O <=> H2O + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.417e-07, 'cm^3/(mol*s)'), + n = 5.48, + Ea = (1.14642, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (700, 'K'), + ), + rank = 6, + shortDesc = u"""Masgrau et al. [141] Transition state theory.""", + longDesc = +u""" +[141] Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J.M. J. Phys. Chem. A. 1999, 103, 1044. +H2O + OH --> OH + H2O . C.D.W refitted their k(T) to get A, n, and Ea, and divided original rate expression by 2, to get rate expression per H atom. + +pg 1050, Table 4, Section: HO + HOH = HOH + OH(1), Column k_ab_CVT/SCT + +MRH computed modified Arrhenius parameters using least-squares regression: ln(k) = ln(A) + n*ln(T) - (E/R)*(1/T) + +E: Multiplied (E/R) expression by 1.987e-3 + +A: exp(ln(A)), multiplied by 6.02e23 (to convert /molecule to /mol) and divided by 2 (to get rate per H atom) + +Certified by MRH on 7Aug2009 + +Degeneracy not recalculated + +Converted to training reaction from rate rule: O_pri;O_pri_rad +""", +) + +entry( + index = 3022, + label = "HO2_r3 + H2O2 <=> H2O2 + HO2_r3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.092, 'cm^3/(mol*s)', '*|/', 3), + n = 3.96, + Ea = (27.7399, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (600, 'K'), + Tmax = (2000, 'K'), + ), + rank = 6, + shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 536.""", + longDesc = +u""" +Rxn family nodes: H2O2 + O_rad/NonDeO + +The rate coefficient for this node was taken from node 536 (H2O2 + OOCH3) +by analogy: HOOH + *O-O-R. Discussed with MRH. + +Degeneracy not recalculated + +Converted to training reaction from rate rule: H2O2;O_rad/NonDeO +""", +) + +entry( + index = 3023, + label = "H + H2 <=> H2 + H", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.472, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23.012, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: H2;H_rad +""", +) + +entry( + index = 3024, + label = "CH3_p23 + CH4b <=> CH4b + CH3_p23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00518, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C_methane;C_methyl +""", +) + +entry( + index = 3025, + label = "C2H5 + C2H6 <=> C2H6 + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00092, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.4928, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cs +""", +) + +entry( + index = 3026, + label = "C3H7 + C3H8 <=> C3H8 + C3H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000865, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (31.38, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/NonDeC +""", +) + +entry( + index = 3027, + label = "C4H9-4 + iC4H10b <=> iC4H10b + C4H9-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000542, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (20.5016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/Cs3;C_rad/Cs3 +""", +) + +entry( + index = 3028, + label = "C3H5 + C3H6 <=> C3H6 + C3H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00145, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (56.9024, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cd +""", +) + +entry( + index = 3029, + label = "C4H7-4 + C4H8-4 <=> C4H8-4 + C4H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00229, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.9528, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdCs +""", +) + +entry( + index = 3030, + label = "C5H9-5 + C5H10-3 <=> C5H10-3 + C5H9-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000119, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (34.7272, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCs2 +""", +) + +entry( + index = 3031, + label = "C5H8-2 + C5H7-2 <=> C5H8-2 + C5H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000391, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.2376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdCd +""", +) + +entry( + index = 3032, + label = "C6H9 + C6H10 <=> C6H10 + C6H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.92e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (15.8992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCdCs +""", +) + +entry( + index = 3033, + label = "C3H4 + C3H3-2 <=> C3H4 + C3H3-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00571, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (48.9528, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Ct +""", +) + +entry( + index = 3034, + label = "C4H6 + C4H5-5 <=> C4H6 + C4H5-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00166, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (39.3296, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtCs +""", +) + +entry( + index = 3035, + label = "C5H7-3 + C5H8 <=> C5H8 + C5H7-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000324, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.9408, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCs2 +""", +) + +entry( + index = 3036, + label = "C5H3 + C5H4 <=> C5H4 + C5H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00403, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (37.2376, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtCt +""", +) + +entry( + index = 3037, + label = "C6H6-2 + C6H5-2 <=> C6H6-2 + C6H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.1e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (17.9912, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCtCs +""", +) + +entry( + index = 3038, + label = "C7H7 + C7H8 <=> C7H8 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00342, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (55.6472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cb +""", +) + +entry( + index = 3039, + label = "C8H9 + C8H10 <=> C8H10 + C8H9", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.00095, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (41.84, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CbCs +""", +) + +entry( + index = 3040, + label = "C9H11 + C9H12 <=> C9H12 + C9H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.08e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CbCs2 +""", +) + +entry( + index = 3041, + label = "C2H3 + C2H4 <=> C2H4 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00925, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (25.5224, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: Cd_pri;Cd_pri_rad +""", +) + +entry( + index = 3042, + label = "C3H5-2 + C3H6-2 <=> C3H6-2 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00556, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (18.828, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/NonDeC +""", +) + +entry( + index = 3043, + label = "C4H5-3 + C4H6-4 <=> C4H6-4 + C4H5-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0043, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (47.2792, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/Cd +""", +) + +entry( + index = 3044, + label = "C6H5 + C6H6 <=> C6H6 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (0.0864, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (22.1752, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: Cb_H;Cb_rad +""", +) + +entry( + index = 3045, + label = "C3H3 + C3H4-1 <=> C3H4-1 + C3H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0308, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (49.7896, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_Cdd_rad/H +""", +) + +entry( + index = 3046, + label = "CH3S-2 + CH3SH_r2 <=> CH3SH_r2 + CH3S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000139, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (36.8192, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H3/S;C_rad/H2/S +""", +) + +entry( + index = 3047, + label = "C4H3 + C4H4 <=> C4H4 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000816, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/Ct +""", +) + +entry( + index = 3048, + label = "C2H5S + C2H6S <=> C2H6S + C2H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000844, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (24.2672, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CsS +""", +) + +entry( + index = 3049, + label = "C3H7S + C3H8S <=> C3H8S + C3H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000162, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (8.7864, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/Cs2S;C_rad/Cs2S +""", +) + +entry( + index = 3050, + label = "C2H3S-2 + C2H4S-2 <=> C2H4S-2 + C2H3S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00281, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (80.7512, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/CS +""", +) + +entry( + index = 3051, + label = "C3H5S + C3H6S <=> C3H6S + C3H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00289, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CSCs +""", +) + +entry( + index = 3052, + label = "C4H7S + C4H8S <=> C4H8S + C4H7S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000273, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (29.7064, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CSCs2 +""", +) + +entry( + index = 3053, + label = "C2H3S-3 + C2H4S-3 <=> C2H4S-3 + C2H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00297, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (-15.4808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/NonDeS +""", +) + +entry( + index = 3054, + label = "C3H3S + C3H4S <=> C3H4S + C3H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.051, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (84.0984, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/CS +""", +) + +entry( + index = 3055, + label = "C3H5S-2 + C3H6S-2 <=> C3H6S-2 + C3H5S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00134, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (33.472, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdS +""", +) + +entry( + index = 3056, + label = "C3H5S2 + C3H6S2 <=> C3H6S2 + C3H5S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000174, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.5848, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CSCsS +""", +) + +entry( + index = 3057, + label = "C2H3S2 + C2H4S2 <=> C2H4S2 + C2H3S2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00145, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (43.0952, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CSS +""", +) + +entry( + index = 3058, + label = "C3H3S-2 + C3H4S-2 <=> C3H4S-2 + C3H3S-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00118, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (27.6144, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtS +""", +) + +entry( + index = 3059, + label = "C4H6S + C4H5S <=> C4H6S + C4H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000354, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (10.0416, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCsS +""", +) + +entry( + index = 3060, + label = "C7H7S + C7H8S <=> C7H8S + C7H7S", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.000424, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (26.3592, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CbS +""", +) + +entry( + index = 3061, + label = "C8H9S + C8H10S <=> C8H10S + C8H9S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.7e-05, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (2.092, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CbCsS +""", +) + +entry( + index = 3062, + label = "CHS + CH2S <=> CH2S + CHS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0548, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (44.7688, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: CS_pri;CS_pri_rad +""", +) + +entry( + index = 3063, + label = "C2H4S + C2H3S <=> C2H4S + C2H3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0141, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (40.1664, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Cs +""", +) + +entry( + index = 3064, + label = "CHS2 + CH2S2 <=> CH2S2 + CHS2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00677, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (38.9112, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/S +""", +) + +entry( + index = 3065, + label = "C3H3S-3 + C3H4S-3 <=> C3H4S-3 + C3H3S-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00797, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (53.9736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Cd +""", +) + +entry( + index = 3066, + label = "C3H2S + C3HS <=> C3H2S + C3HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0268, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (66.1072, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Ct +""", +) + +entry( + index = 3067, + label = "SH + H2S_r <=> H2S_r + SH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (301, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (18.4096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: S_pri;S_pri_rad +""", +) + +entry( + index = 3068, + label = "CH3SH_r1 + CH3S <=> CH3SH_r1 + CH3S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (668, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (7.5312, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: S/H/NonDeC;S_rad/NonDeC +""", +) + +entry( + index = 3069, + label = "C2H4S-4 + C2H3S-4 <=> C2H4S-4 + C2H3S-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (789, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (7.9496, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: S/H/Cd;S_rad/Cd +""", +) + +entry( + index = 3070, + label = "C2HS + C2H2S <=> C2H2S + C2HS", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4210, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: S/H/Ct;S_rad/Ct +""", +) + +entry( + index = 3071, + label = "C6H6S + C6H5S <=> C6H6S + C6H5S", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (189, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (12.1336, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Converted to training reaction from rate rule: S/H/Cb;S_rad/Cb +""", +) + +entry( + index = 3072, + label = "HSS_r3 + HSSH_r12 <=> HSSH_r12 + HSS_r3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (113, 'cm^3/(mol*s)'), + n = 3.15, + Ea = (1.6736, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: S/H/NonDeS;S_rad/NonDeS +""", +) + From f7b464060128358f92f683e332338901fc6d9984 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 15:39:10 -0400 Subject: [PATCH 36/68] intra_H_migration symmetric reactions rules to training reactions --- .../families/intra_H_migration/rules.py | 1385 +- .../intra_H_migration/training/dictionary.txt | 17194 ++++++++-------- .../intra_H_migration/training/reactions.py | 2198 +- 3 files changed, 10645 insertions(+), 10132 deletions(-) diff --git a/input/kinetics/families/intra_H_migration/rules.py b/input/kinetics/families/intra_H_migration/rules.py index 22573e9042..a25156f4e0 100644 --- a/input/kinetics/families/intra_H_migration/rules.py +++ b/input/kinetics/families/intra_H_migration/rules.py @@ -22,1298 +22,13 @@ ) entry( - index = 615, - label = "R2H_S;C_rad_out_single;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (5.48e+08, 's^-1'), - n = 1.62, - alpha = 0, - E0 = (38.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", - longDesc = -u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked by Paul Green. -""", -) - -entry( - index = 617, - label = "R3H_SS;C_rad_out_single;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (1.39e+09, 's^-1'), - n = 0.98, - alpha = 0, - E0 = (33.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", - longDesc = -u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked By Paul Green -""", -) - -entry( - index = 619, - label = "R4H_SSS;C_rad_out_single;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (2.54e+09, 's^-1'), - n = 0.35, - alpha = 0, - E0 = (19.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", - longDesc = -u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked By Paul Green. -""", -) - -entry( - index = 622, - label = "R5H_SSSS;C_rad_out_single;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (4.28e+11, 's^-1'), - n = -1.05, - alpha = 0, - E0 = (11.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", - longDesc = -u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked By Paul Green -""", -) - -entry( - index = 636, - label = "R2H_S;C_rad_out_2H;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (4.45e+09, 's^-1'), - n = 1.12, - alpha = 0, - E0 = (38.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 641, - label = "R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.28e+10, 's^-1'), - n = 0.97, - alpha = 0, - E0 = (38.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 642, - label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (3.38e+09, 's^-1'), - n = 0.88, - alpha = 0, - E0 = (38, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 649, - label = "R2H_S;Cd_rad_out;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (1.67e+10, 's^-1'), - n = 0.79, - alpha = 0, - E0 = (35.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 658, - label = "R2H_S;C_rad_out_2H;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (4.89e+09, 's^-1'), - n = 0.81, - alpha = 0, - E0 = (25.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 660, - label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (8.83e+10, 's^-1'), - n = 0.3, - alpha = 0, - E0 = (29.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 662, - label = "R2H_S;C_rad_out_Cs2;Cs_H_out_OneDe", - kinetics = ArrheniusEP( - A = (8.2e+09, 's^-1'), - n = 0.65, - alpha = 0, - E0 = (31.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 663, - label = "R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH", - kinetics = ArrheniusEP( - A = (7.28e+10, 's^-1'), - n = 0.86, - alpha = 0, - E0 = (45.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 666, - label = "R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd", - kinetics = ArrheniusEP( - A = (3.94e+11, 's^-1'), - n = 0.69, - alpha = 0, - E0 = (44.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 685, - label = "R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2.25e+11, 's^-1'), - n = 0.6, - alpha = 0, - E0 = (44, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 686, - label = "R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.72e+12, 's^-1'), - n = 0.37, - alpha = 0, - E0 = (41.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 687, - label = "R2H_S_cy3;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (5.69e+11, 's^-1'), - n = 0.51, - alpha = 0, - E0 = (43.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 688, - label = "R2H_S_cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.56e+12, 's^-1'), - n = 0.24, - alpha = 0, - E0 = (39, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 689, - label = "R2H_S_cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.49e+10, 's^-1'), - n = 0.79, - alpha = 0, - E0 = (42.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 691, - label = "R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.71e+11, 's^-1'), - n = 0.61, - alpha = 0, - E0 = (41.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 692, - label = "R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (3.72e+12, 's^-1'), - n = 0.26, - alpha = 0, - E0 = (39.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 693, - label = "R2H_S_cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (5.88e+11, 's^-1'), - n = 0.51, - alpha = 0, - E0 = (41.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 694, - label = "R3H_SS;C_rad_out_2H;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (5.76e+08, 's^-1'), - n = 1.17, - alpha = 0, - E0 = (36.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 697, - label = "R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (5.5e+08, 's^-1'), - n = 1.01, - alpha = 0, - E0 = (36.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 702, - label = "R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (6.78e+08, 's^-1'), - n = 1, - alpha = 0, - E0 = (35.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 721, - label = "R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (3.93e+09, 's^-1'), - n = 1.26, - alpha = 0, - E0 = (52.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 726, - label = "R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.21e+10, 's^-1'), - n = 0.91, - alpha = 0, - E0 = (49, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 729, - label = "R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.76e+09, 's^-1'), - n = 1.18, - alpha = 0, - E0 = (43.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 736, - label = "R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (2.62e+10, 's^-1'), - n = 0.69, - alpha = 0, - E0 = (35.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 737, - label = "R3H_SS_23cy3;C_rad_out_2H;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.04e+10, 's^-1'), - n = 0.71, - alpha = 0, - E0 = (34.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 738, - label = "R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (3.16e+11, 's^-1'), - n = 0.26, - alpha = 0, - E0 = (33.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 739, - label = "R3H_SS_23cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (5.63e+08, 's^-1'), - n = 1.01, - alpha = 0, - E0 = (45.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 740, - label = "R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (2.26e+13, 's^-1'), - n = 0.26, - alpha = 0, - E0 = (32.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 741, - label = "R3H_SS_23cy3;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2.68e+07, 's^-1'), - n = 1.42, - alpha = 0, - E0 = (46.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 748, - label = "R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (2.9e+10, 's^-1'), - n = 0.57, - alpha = 0, - E0 = (39.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 749, - label = "R3H_SS_23cy4;C_rad_out_2H;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (3.43e+09, 's^-1'), - n = 0.93, - alpha = 0, - E0 = (38.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 750, - label = "R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.9e+11, 's^-1'), - n = 0.27, - alpha = 0, - E0 = (37.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 751, - label = "R3H_SS_23cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2.59e+08, 's^-1'), - n = 1.2, - alpha = 0, - E0 = (39.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 752, - label = "R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.63e+12, 's^-1'), - n = -0.04, - alpha = 0, - E0 = (37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 753, - label = "R3H_SS_23cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2.19e+07, 's^-1'), - n = 1.55, - alpha = 0, - E0 = (40.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 760, - label = "R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (6.85e+10, 's^-1'), - n = 0.6, - alpha = 0, - E0 = (40.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 761, - label = "R3H_SS_23cy5;C_rad_out_2H;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.25e+09, 's^-1'), - n = 0.99, - alpha = 0, - E0 = (34.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 762, - label = "R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (3.67e+11, 's^-1'), - n = 0.29, - alpha = 0, - E0 = (38.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 763, - label = "R3H_SS_23cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2.42e+08, 's^-1'), - n = 1.14, - alpha = 0, - E0 = (36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 764, - label = "R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (9.42e+11, 's^-1'), - n = 0.12, - alpha = 0, - E0 = (37.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 765, - label = "R3H_SS_23cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.58e+06, 's^-1'), - n = 1.78, - alpha = 0, - E0 = (39.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 772, - label = "R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (8.64e+09, 's^-1'), - n = 0.84, - alpha = 0, - E0 = (6.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 773, - label = "R3H_SS_23cy3;C_rad_out_2H;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (5.02e+10, 's^-1'), - n = 0.56, - alpha = 0, - E0 = (42.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 774, - label = "R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.22e+11, 's^-1'), - n = 0.4, - alpha = 0, - E0 = (34.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 775, - label = "R3H_SS_23cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (4.34e+09, 's^-1'), - n = 0.81, - alpha = 0, - E0 = (43.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 776, - label = "R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (2.72e+12, 's^-1'), - n = -0.04, - alpha = 0, - E0 = (33.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 777, - label = "R3H_SS_23cy3;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.61e+08, 's^-1'), - n = 1.26, - alpha = 0, - E0 = (42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 778, - label = "R3H_SS_13cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.78e+11, 's^-1'), - n = 0.29, - alpha = 0, - E0 = (54.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 779, - label = "R3H_SS_13cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (2.48e+10, 's^-1'), - n = 0.6, - alpha = 0, - E0 = (54.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 780, - label = "R3H_SS_13cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (2.66e+12, 's^-1'), - n = 0, - alpha = 0, - E0 = (51.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 781, - label = "R3H_SS_13cy4;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (3.55e+11, 's^-1'), - n = 0.37, - alpha = 0, - E0 = (51.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 782, - label = "R3H_SS_13cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (1.36e+11, 's^-1'), - n = 0.46, - alpha = 0, - E0 = (47.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 783, - label = "R3H_SS_13cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (5.72e+09, 's^-1'), - n = 0.86, - alpha = 0, - E0 = (47.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 784, - label = "R3H_SS_13cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.1e+12, 's^-1'), - n = 0.23, - alpha = 0, - E0 = (44.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 785, - label = "R3H_SS_13cy5;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (6.07e+10, 's^-1'), - n = 0.62, - alpha = 0, - E0 = (43.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 786, - label = "R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (1.84e+09, 's^-1'), - n = 1.05, - alpha = 0, - E0 = (41.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 787, - label = "R3H_SS_23cy5;C_rad_out_2H;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (4.51e+09, 's^-1'), - n = 0.86, - alpha = 0, - E0 = (33.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 788, - label = "R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC", - kinetics = ArrheniusEP( - A = (5.04e+09, 's^-1'), - n = 0.74, - alpha = 0, - E0 = (38.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 789, - label = "R3H_SS_23cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.95e+09, 's^-1'), - n = 0.88, - alpha = 0, - E0 = (35.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 790, - label = "R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.44e+10, 's^-1'), - n = 0.74, - alpha = 0, - E0 = (37.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 791, - label = "R3H_SS_23cy5;C_rad_out_Cs2;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (2.85e+07, 's^-1'), - n = 1.46, - alpha = 0, - E0 = (36.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 792, - label = "R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (8.28e+08, 's^-1'), - n = 1.07, - alpha = 0, - E0 = (40.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 793, - label = "R3H_SS_23cy4;C_rad_out_2H;Cs_H_out_Cs2", - kinetics = ArrheniusEP( - A = (1.93e+10, 's^-1'), - n = 0.75, - alpha = 0, - E0 = (36.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) -""", -) - -entry( - index = 794, - label = "R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC", + index = 649, + label = "R2H_S;Cd_rad_out;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (4.41e+09, 's^-1'), - n = 0.77, + A = (1.67e+10, 's^-1'), + n = 0.79, alpha = 0, - E0 = (38.8, 'kcal/mol'), + E0 = (35.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1326,13 +41,13 @@ ) entry( - index = 795, - label = "R3H_SS_23cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2", + index = 658, + label = "R2H_S;C_rad_out_2H;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (1.96e+09, 's^-1'), - n = 0.96, + A = (4.89e+09, 's^-1'), + n = 0.81, alpha = 0, - E0 = (38.4, 'kcal/mol'), + E0 = (25.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1345,13 +60,13 @@ ) entry( - index = 796, - label = "R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_Cs2", + index = 660, + label = "R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (2.37e+10, 's^-1'), - n = 0.62, + A = (8.83e+10, 's^-1'), + n = 0.3, alpha = 0, - E0 = (37.6, 'kcal/mol'), + E0 = (29.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1364,13 +79,13 @@ ) entry( - index = 797, - label = "R3H_SS_23cy4;C_rad_out_Cs2;Cs_H_out_Cs2", + index = 662, + label = "R2H_S;C_rad_out_Cs2;Cs_H_out_OneDe", kinetics = ArrheniusEP( - A = (4.96e+07, 's^-1'), - n = 1.46, + A = (8.2e+09, 's^-1'), + n = 0.65, alpha = 0, - E0 = (39.4, 'kcal/mol'), + E0 = (31.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), @@ -1487,63 +202,3 @@ shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) -entry( - index = 1031, - label = "R6H_SSSSS_bicyclopentane;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe", - kinetics = ArrheniusEP( - A = (10500, 's^-1'), - n = 2.14, - alpha = 0, - E0 = (15.97, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", -) - -entry( - index = 1032, - label = "R4H_SMS;Y_rad_out;XH_out", - kinetics = ArrheniusEP( - A = (1e+10, 's^-1'), - n = 0, - alpha = 0, - E0 = (100, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""estimate""", -) - -entry( - index = 1034, - label = "R6H_SSSSS;C_rad_out_single;Cs_H_out_2H", - kinetics = ArrheniusEP( - A = (4.28e+11, 's^-1'), - n = -1.05, - alpha = 0, - E0 = (11.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", -) - -entry( - index = 1057, - label = "R4H_MMS;Cd_rad_out;Cs_H_out", - kinetics = ArrheniusEP( - A = (1e-10, 's^-1'), - n = 0, - alpha = 0, - E0 = (0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 9, - shortDesc = u"""Aaron Vandeputte guess""", -) - diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index f9a42c0a76..13f319d742 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -1,401 +1,421 @@ -C:CCC[CH2] +C:C([CH2])CCC:C multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u0 p0 c0 {2,S} {7,D} {12,S} +5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C4H9O +multiplicity 2 +1 *1 O u1 p2 c0 {4,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -C4H5-5 +[CH2]C:CCCC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *1 C u1 p0 c0 {1,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {2,S} {5,D} {14,S} +5 *5 C u0 p0 c0 {4,D} {6,S} {15,S} +6 *2 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -CCCCC[CH2]-2 +C4H9S multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 *2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {4,S} {18,S} {19,S} -7 H u0 p0 c0 {3,S} +1 *2 S u0 p2 c0 {4,S} {14,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 *3 H u0 p0 c0 {1,S} + +C5H9-8 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 *3 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -C9H9-16 +C5H9-9 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 C u0 p0 c0 {9,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *1 C u1 p0 c0 {4,D} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -S2C4b +C4H7O-4 multiplicity 2 -1 *2 O u0 p2 c0 {4,S} {13,S} -2 O u0 p2 c0 {5,D} -3 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -4 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -5 *6 C u0 p0 c0 {2,D} {3,S} {4,S} -6 *1 C u1 p0 c0 {3,S} {11,S} {12,S} -7 H u0 p0 c0 {3,S} +1 *2 O u0 p2 c0 {3,S} {11,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 *1 C u1 p0 c0 {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {1,S} - -C9H9-14 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {17,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} -9 *1 C u1 p0 c0 {8,D} {18,S} -10 H u0 p0 c0 {1,S} 11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {5,S} -C9H9-15 +C5H9-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {12,S} -4 C u0 p0 c0 {1,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *2 C u0 p0 c0 {2,S} {9,D} {11,S} -9 C u0 p0 c0 {8,D} {17,S} {18,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {8,S} -12 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {5,S} -C9H9-12 +C5H9-3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} -3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} -4 C u0 p0 c0 {3,B} {5,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 C u0 p0 c0 {2,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {3,B} {7,B} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -C9H9-13 +C5H9-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {12,S} -4 C u0 p0 c0 {1,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *4 C u0 p0 c0 {2,S} {9,D} {11,S} -9 *2 C u0 p0 c0 {8,D} {17,S} {18,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {8,S} -12 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {5,S} -C9H9-10 +C5H9-5 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {14,S} -4 *2 C u0 p0 c0 {1,S} {8,D} {10,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {15,S} -8 *4 C u0 p0 c0 {4,D} {9,S} {16,S} -9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} -10 *3 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} - -C9H9-11 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} -3 *2 C u0 p0 c0 {1,B} {5,B} {10,S} -4 C u0 p0 c0 {1,B} {7,B} {14,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {4,B} {6,B} {13,S} -8 *1 C u1 p0 c0 {2,S} {17,S} {18,S} -9 C u0 p0 c0 {2,D} {15,S} {16,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} - -C10H9-20 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {5,S} {7,B} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {13,S} -6 C u0 p0 c0 {2,B} {8,B} {14,S} -7 C u0 p0 c0 {3,B} {9,B} {17,S} -8 C u0 p0 c0 {6,B} {9,B} {15,S} -9 C u0 p0 c0 {7,B} {8,B} {16,S} -10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} -C10H9-21 +C5H9-6 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {4,B} {5,B} {12,S} -7 C u0 p0 c0 {1,S} {9,D} {15,S} -8 *2 C u0 p0 c0 {2,S} {10,D} {16,S} -9 C u0 p0 c0 {7,D} {17,S} {18,S} -10 *1 C u1 p0 c0 {8,D} {19,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {1,S} {4,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} -C10H9-22 +C5H9-7 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {4,B} {5,B} {12,S} -7 C u0 p0 c0 {1,S} {8,D} {15,S} -8 C u0 p0 c0 {7,D} {16,S} {17,S} -9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {2,S} {9,D} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -C10H9-23 +C6H13S-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {5,D} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {10,D} -5 C u0 p0 c0 {1,S} {3,D} {15,S} -6 C u0 p0 c0 {3,S} {9,D} {19,S} -7 C u0 p0 c0 {4,S} {8,D} {16,S} -8 C u0 p0 c0 {7,D} {9,S} {17,S} -9 C u0 p0 c0 {6,D} {8,S} {18,S} -10 *1 C u1 p0 c0 {2,S} {4,D} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} +1 S u0 p2 c0 {5,S} {20,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {19,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {6,S} - -C10H9-24 -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {4,D} {7,S} -3 C u0 p0 c0 {2,S} {6,D} {8,S} -4 C u0 p0 c0 {1,S} {2,D} {14,S} -5 *1 C u1 p0 c0 {1,S} {6,S} {13,S} -6 *2 C u0 p0 c0 {3,D} {5,S} {15,S} -7 C u0 p0 c0 {2,S} {10,D} {19,S} -8 C u0 p0 c0 {3,S} {9,D} {16,S} -9 C u0 p0 c0 {8,D} {10,S} {17,S} -10 C u0 p0 c0 {7,D} {9,S} {18,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 *3 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {1,S} -C10H9-25 +CH3O3-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {4,S} {6,D} {8,S} -4 C u0 p0 c0 {3,S} {5,D} {7,S} -5 C u0 p0 c0 {2,S} {4,D} {19,S} -6 C u0 p0 c0 {2,S} {3,D} {14,S} -7 C u0 p0 c0 {4,S} {9,D} {15,S} -8 C u0 p0 c0 {3,S} {10,D} {18,S} -9 C u0 p0 c0 {7,D} {10,S} {16,S} -10 C u0 p0 c0 {8,D} {9,S} {17,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {5,S} +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {6,S} +3 *2 O u0 p2 c0 {1,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} -C9H9-18 +C7H11 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} -3 C u0 p0 c0 {1,S} {8,D} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 C u0 p0 c0 {3,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {2,B} {7,B} +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 *5 C u0 p0 c0 {2,S} {3,D} {15,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H13 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H15 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {22,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} + +C[CH]CCCCC +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 *1 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {4,S} {6,S} {22,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} + +C10H9-33 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {3,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {15,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C9H9-19 +C10H9-32 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *2 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 C u0 p0 c0 {9,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,B} {8,B} +5 C u0 p0 c0 {3,S} {4,B} {7,B} +6 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {10,S} 18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} -C2H3O3 +C10H9-31 multiplicity 2 -1 *4 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {5,D} -3 *1 O u1 p2 c0 {1,S} -4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -5 *5 C u0 p0 c0 {1,S} {2,D} {4,S} -6 *3 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,B} {8,B} +6 C u0 p0 c0 {3,S} {5,B} {7,B} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} C10H9-30 multiplicity 2 @@ -419,1370 +439,1244 @@ multiplicity 2 18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {6,S} -C:C(C)CC[CH2] +C10H9-34 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {6,D} -5 *1 C u1 p0 c0 {2,S} {14,S} {15,S} -6 C u0 p0 c0 {4,D} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,S} {10,D} +5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {15,S} +10 C u0 p0 c0 {4,D} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -CC[CH]CC +C6H11-4 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 *2 C u1 p0 c0 {1,S} {2,S} {16,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C6H9-3 +C10H11-19 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {5,D} {13,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {10,D} {17,S} +6 *1 C u1 p0 c0 {2,S} {9,S} {16,S} +7 C u0 p0 c0 {4,D} {10,S} {19,S} +8 C u0 p0 c0 {4,S} {9,D} {18,S} +9 C u0 p0 c0 {6,S} {8,D} {21,S} +10 C u0 p0 c0 {5,D} {7,S} {20,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} -C6H9-2 +C3H7O multiplicity 2 -1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {2,S} {6,D} {15,S} -6 C u0 p0 c0 {1,S} {5,D} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} +1 *1 O u1 p2 c0 {3,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} -[CH2]CCCCC +C6H7-8 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 *1 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 *2 C u1 p0 c0 {4,S} {18,S} {19,S} -7 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C7H15O +multiplicity 2 +1 *1 O u1 p2 c0 {8,S} +2 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {4,S} {8,S} {10,S} {11,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 *3 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} -C6H9-6 +C3H7S multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {15,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +1 *2 S u0 p2 c0 {3,S} {11,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {1,S} -C6H9-5 +C10H11-10 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {2,S} {6,D} {15,S} -6 C u0 p0 c0 {1,S} {5,D} {14,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {5,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C6H9-4 +CC[CH2] multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {15,S} -7 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} -C:CCCC:C[CH2] +C10H11-13 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *6 C u0 p0 c0 {2,S} {5,D} {13,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 *4 C u0 p0 c0 {3,D} {7,S} {14,S} -6 C u0 p0 c0 {4,D} {17,S} {18,S} -7 *1 C u1 p0 c0 {5,S} {15,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C7H7-9 +C5H5-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,S} {3,B} {7,B} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 *1 C u1 p0 c0 {2,B} {6,B} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +1 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} -C10H9-34 +[CH2]C:CC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {4,S} {7,B} -4 C u0 p0 c0 {3,S} {5,S} {10,D} -5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} -6 C u0 p0 c0 {2,B} {9,B} {16,S} -7 C u0 p0 c0 {3,B} {8,B} {14,S} -8 C u0 p0 c0 {7,B} {9,B} {17,S} -9 C u0 p0 c0 {6,B} {8,B} {15,S} -10 C u0 p0 c0 {4,D} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} - -C:C([CH2])CC -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {5,D} -4 *2 C u1 p0 c0 {3,S} {11,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *5 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *2 C u1 p0 c0 {3,S} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -CCCC[CH2]-2 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 *2 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 *3 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -C10H11-9 +C10H11-12 multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} -2 *2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {1,S} {7,D} {16,S} -6 C u0 p0 c0 {1,S} {9,D} {18,S} -7 C u0 p0 c0 {2,S} {5,D} {17,S} -8 C u0 p0 c0 {3,S} {10,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {9,D} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} 10 C u0 p0 c0 {8,D} {9,S} {21,S} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} +14 *3 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} -C10H11-8 +C10H11-15 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {7,D} {16,S} -6 C u0 p0 c0 {3,S} {9,D} {17,S} -7 C u0 p0 c0 {4,S} {5,D} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {21,S} -10 C u0 p0 c0 {8,D} {9,S} {20,S} -11 *3 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *1 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {6,D} {20,S} +10 C u0 p0 c0 {7,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} +14 *3 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -CCCCCCC[CH2]-2 +C6H7-4 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 *8 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 *7 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -4 *6 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} -5 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -6 *4 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} -7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {6,S} {24,S} {25,S} -9 *3 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u1 p0 c0 {2,S} {6,S} {11,S} +4 C u0 p0 c0 {2,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C8H15 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} 16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} 21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} - -C10H9-33 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {10,D} -3 C u0 p0 c0 {2,S} {4,B} {6,B} -4 C u0 p0 c0 {3,B} {5,S} {7,B} -5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} -6 C u0 p0 c0 {3,B} {8,B} {14,S} -7 C u0 p0 c0 {4,B} {9,B} {16,S} -8 C u0 p0 c0 {6,B} {9,B} {17,S} -9 C u0 p0 c0 {7,B} {8,B} {15,S} -10 C u0 p0 c0 {2,D} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} - -C10H9-32 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 C u0 p0 c0 {2,S} {5,B} {8,B} -5 C u0 p0 c0 {3,S} {4,B} {7,B} -6 *1 C u1 p0 c0 {1,S} {2,S} {15,S} -7 C u0 p0 c0 {5,B} {9,B} {16,S} -8 C u0 p0 c0 {4,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {19,S} -10 C u0 p0 c0 {8,B} {9,B} {17,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -C10H11-3 +C10H11-17 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {5,D} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 C u0 p0 c0 {2,S} {7,D} {14,S} -5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} -6 C u0 p0 c0 {3,D} {7,S} {17,S} -7 C u0 p0 c0 {4,D} {6,S} {15,S} -8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {13,S} +4 *5 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {2,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u0 p0 c0 {6,D} {7,S} {18,S} +9 *4 C u0 p0 c0 {4,D} {10,S} {19,S} 10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} -C10H11-2 +C3H7O-12 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *1 C u1 p0 c0 {4,S} {5,S} {6,S} -3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} -4 C u0 p0 c0 {2,S} {8,D} {15,S} -5 C u0 p0 c0 {2,S} {9,D} {16,S} -6 *6 C u0 p0 c0 {2,S} {10,D} {17,S} -7 *5 C u0 p0 c0 {3,D} {10,S} {21,S} -8 C u0 p0 c0 {4,D} {9,S} {18,S} -9 C u0 p0 c0 {5,D} {8,S} {19,S} -10 *4 C u0 p0 c0 {6,D} {7,S} {20,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {7,S} - -C10H11-5 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {4,D} {5,S} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 C u0 p0 c0 {2,D} {6,S} {14,S} -5 *8 C u0 p0 c0 {2,S} {7,D} {15,S} -6 C u0 p0 c0 {3,D} {4,S} {16,S} -7 *7 C u0 p0 c0 {5,D} {8,S} {17,S} -8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +1 O u0 p2 c0 {4,S} {11,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +5 *3 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} -C10H11-4 +C3H7O-10 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *6 C u0 p0 c0 {4,S} {5,S} {6,D} -3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} -4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} -5 C u0 p0 c0 {2,S} {10,D} {17,S} -6 *4 C u0 p0 c0 {2,D} {7,S} {19,S} -7 *5 C u0 p0 c0 {3,D} {6,S} {21,S} -8 C u0 p0 c0 {4,S} {9,D} {16,S} -9 C u0 p0 c0 {8,D} {10,S} {20,S} -10 C u0 p0 c0 {5,D} {9,S} {18,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {7,S} +1 O u0 p2 c0 {4,S} {11,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} -C10H11-7 +C6H7-6 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} -2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {1,S} {7,D} {16,S} -6 C u0 p0 c0 {1,S} {9,D} {18,S} -7 C u0 p0 c0 {2,S} {5,D} {17,S} -8 C u0 p0 c0 {3,S} {10,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {10,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} -C10H11-6 +C[CH]CCCCCC multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *7 C u0 p0 c0 {4,S} {5,D} {6,S} -3 *8 C u0 p0 c0 {1,S} {7,D} {14,S} -4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} -5 C u0 p0 c0 {2,D} {9,S} {17,S} -6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} -7 *6 C u0 p0 c0 {3,D} {10,S} {21,S} -8 C u0 p0 c0 {4,S} {9,D} {16,S} -9 C u0 p0 c0 {5,S} {8,D} {19,S} -10 *5 C u0 p0 c0 {6,D} {7,S} {20,S} -11 *3 H u0 p0 c0 {1,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *8 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} +6 *1 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {5,S} {7,S} {25,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 *3 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} -C10H9-28 +C5H11O2-17 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {4,B} {6,B} -3 *4 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,B} {5,S} {7,B} -5 C u0 p0 c0 {3,D} {4,S} {13,S} -6 C u0 p0 c0 {2,B} {8,B} {14,S} -7 C u0 p0 c0 {4,B} {9,B} {17,S} -8 C u0 p0 c0 {6,B} {9,B} {15,S} -9 C u0 p0 c0 {7,B} {8,B} {16,S} -10 *1 C u1 p0 c0 {3,S} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *1 O u1 p2 c0 {1,S} +3 *8 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 *5 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +6 *6 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +7 *2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {6,S} +16 *3 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} -C7H7-14 +C8H7-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {10,S} -3 C u0 p0 c0 {2,D} {4,S} {12,S} -4 C u0 p0 c0 {3,S} {5,D} {13,S} -5 *2 C u0 p0 c0 {4,D} {6,S} {11,S} -6 *4 C u0 p0 c0 {5,S} {7,D} {14,S} -7 *1 C u1 p0 c0 {1,S} {6,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 *5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 *2 C u0 p0 c0 {5,D} {14,S} {15,S} +8 *1 C u1 p0 c0 {1,B} {6,B} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C5H11O2-15 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 *6 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} -C:CCCCCC[CH2] +C:C(C)CC[CH]C:C multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *6 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *2 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} -6 C u0 p0 c0 {4,S} {8,D} {19,S} -7 *1 C u1 p0 c0 {5,S} {20,S} {21,S} -8 C u0 p0 c0 {6,D} {22,S} {23,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 *3 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +1 *6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {7,D} +5 *2 C u1 p0 c0 {2,S} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {6,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} -[CH2]C:CCC +C4H9O2-15 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *6 C u0 p0 c0 {1,S} {4,D} {11,S} -4 *5 C u0 p0 c0 {3,D} {5,S} {12,S} -5 *2 C u1 p0 c0 {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *1 O u1 p2 c0 {1,S} +3 *7 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 *2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {6,S} -C9H9-29 +C5H11O2-13 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} -3 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {8,D} {15,S} -5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 *2 C u0 p0 c0 {2,S} {9,D} {18,S} -7 C u0 p0 c0 {5,D} {8,S} {16,S} -8 C u0 p0 c0 {4,D} {7,S} {17,S} -9 *1 C u1 p0 c0 {3,S} {6,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} -C7H7-10 +C5H11O2-12 multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {9,S} -3 *2 C u0 p0 c0 {1,B} {6,B} {8,S} -4 C u0 p0 c0 {2,B} {5,B} {10,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} -C9H9-17 +C7H13-8 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} -3 *2 C u0 p0 c0 {1,B} {5,B} {12,S} -4 C u0 p0 c0 {1,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 C u0 p0 c0 {2,S} {9,D} {11,S} -9 C u0 p0 c0 {8,D} {17,S} {18,S} +1 *2 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *1 C u1 p0 c0 {3,S} {4,S} {6,S} +6 *4 C u0 p0 c0 {1,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {8,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C10H7-6 +C7H13-9 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,S} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {8,S} -3 *4 C u0 p0 c0 {1,S} {9,D} {10,S} -4 C u0 p0 c0 {1,B} {6,B} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {12,S} -7 C u0 p0 c0 {5,B} {6,B} {13,S} -8 C u0 p0 c0 {2,S} {10,D} {15,S} -9 *2 C u0 p0 c0 {3,D} {16,S} {17,S} -10 *1 C u1 p0 c0 {3,S} {8,D} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {2,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C5H11O2-11 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 *3 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} -C10H7-5 +C7H13-2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,S} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} -4 C u0 p0 c0 {1,B} {8,B} {11,S} -5 C u0 p0 c0 {2,B} {9,B} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {14,S} -7 *2 C u0 p0 c0 {3,S} {6,D} {15,S} -8 C u0 p0 c0 {4,B} {9,B} {12,S} -9 C u0 p0 c0 {5,B} {8,B} {13,S} -10 *1 C u1 p0 c0 {3,D} {17,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {9,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {10,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C2H3O3-2 +C7H13-3 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {8,S} -3 O u0 p2 c0 {4,D} -4 *4 C u0 p0 c0 {1,S} {3,D} {5,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 *3 H u0 p0 c0 {2,S} - -C10H7-3 -multiplicity 2 -1 *5 C u0 p0 c0 {2,B} {3,S} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} -4 *2 C u0 p0 c0 {1,B} {8,B} {11,S} -5 C u0 p0 c0 {2,B} {9,B} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {14,S} -7 C u0 p0 c0 {3,S} {6,D} {15,S} -8 C u0 p0 c0 {4,B} {9,B} {12,S} -9 C u0 p0 c0 {5,B} {8,B} {13,S} -10 *1 C u1 p0 c0 {3,D} {17,S} -11 *3 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {9,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {10,S} - -C10H7-2 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {5,B} -2 C u0 p0 c0 {1,B} {4,B} {8,B} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {1,B} {9,B} {11,S} -6 C u0 p0 c0 {4,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 *2 C u0 p0 c0 {2,B} {10,B} {17,S} -9 C u0 p0 c0 {5,B} {10,B} {16,S} -10 *1 C u1 p0 c0 {8,B} {9,B} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {9,S} -17 *3 H u0 p0 c0 {8,S} - -[CH2]CCCC -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 *2 C u1 p0 c0 {3,S} {15,S} {16,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} -C9H9-28 +C:CC[CH2] multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} -2 *2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} -4 C u0 p0 c0 {1,S} {6,D} {14,S} -5 C u0 p0 c0 {1,S} {8,D} {13,S} -6 C u0 p0 c0 {2,S} {4,D} {15,S} -7 C u0 p0 c0 {3,S} {9,D} {16,S} -8 C u0 p0 c0 {5,D} {9,S} {17,S} -9 C u0 p0 c0 {7,D} {8,S} {18,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C:C([CH2])CC:CC +C7H13-6 multiplicity 2 -1 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {7,D} -4 *7 C u0 p0 c0 {1,S} {5,D} {13,S} -5 *5 C u0 p0 c0 {2,S} {4,D} {14,S} -6 *1 C u1 p0 c0 {3,S} {15,S} {16,S} -7 C u0 p0 c0 {3,D} {17,S} {18,S} +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {6,S} {7,S} {12,S} {17,S} +6 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -CC[CH]C -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +12 *3 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} -CCCC[CH]CCC +C7H13-7 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} -5 *5 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} -6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} -7 *1 C u0 p0 c0 {3,S} {22,S} {23,S} {24,S} -8 *2 C u1 p0 c0 {4,S} {5,S} {25,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {7,D} +6 *1 C u1 p0 c0 {4,S} {5,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-4 +multiplicity 2 +1 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 *3 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -C:CCC:C[CH2] +C7H13-5 multiplicity 2 1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {4,D} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 *4 C u0 p0 c0 {2,D} {6,S} {11,S} -5 C u0 p0 c0 {3,D} {14,S} {15,S} -6 *1 C u1 p0 c0 {4,S} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {1,S} {6,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} -C6H7-5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {5,D} -4 C u0 p0 c0 {3,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {12,S} {13,S} -6 *1 C u1 p0 c0 {2,S} {4,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -C7H7-13 +C4H7O-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,D} {11,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {6,S} {12,S} -5 *4 C u0 p0 c0 {3,D} {7,S} {13,S} -6 C u0 p0 c0 {4,S} {7,D} {14,S} -7 *1 C u1 p0 c0 {5,S} {6,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} - -C10H7-4 -multiplicity 2 -1 C u0 p0 c0 {3,B} {4,B} {5,S} -2 *5 C u0 p0 c0 {3,S} {6,S} {9,D} -3 *4 C u0 p0 c0 {1,B} {2,S} {10,B} -4 C u0 p0 c0 {1,B} {7,B} {14,S} -5 C u0 p0 c0 {1,S} {6,D} {12,S} -6 C u0 p0 c0 {2,S} {5,D} {13,S} -7 C u0 p0 c0 {4,B} {8,B} {11,S} -8 C u0 p0 c0 {7,B} {10,B} {15,S} -9 *2 C u0 p0 c0 {2,D} {16,S} {17,S} -10 *1 C u1 p0 c0 {3,B} {8,B} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {8,S} -16 *3 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} +1 *1 O u1 p2 c0 {3,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {2,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {5,S} -C10H11-18 +C4H7O-2 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 C u0 p0 c0 {4,D} {5,S} {6,S} -3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} -4 C u0 p0 c0 {2,D} {8,S} {16,S} -5 C u0 p0 c0 {2,S} {9,D} {18,S} -6 C u0 p0 c0 {2,S} {10,D} {19,S} -7 *4 C u0 p0 c0 {3,D} {8,S} {17,S} -8 *1 C u1 p0 c0 {4,S} {7,S} {15,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 *2 O u0 p2 c0 {5,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {1,S} -C:C(C)C:C[CH2] +CH3O multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {5,D} -3 *6 C u0 p0 c0 {2,S} {4,D} {10,S} -4 *5 C u0 p0 c0 {3,D} {6,S} {11,S} -5 C u0 p0 c0 {2,D} {14,S} {15,S} -6 *2 C u1 p0 c0 {4,S} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +1 *2 O u0 p2 c0 {2,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} -C9H9-23 +C4H7S multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} -3 *5 C u0 p0 c0 {1,S} {8,D} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 *2 C u0 p0 c0 {3,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {2,B} {7,B} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +1 *2 S u0 p2 c0 {5,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {9,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {1,S} -C:C[CH]C:CC +C:C(C)CCC[CH2] multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {10,S} -3 *5 C u0 p0 c0 {2,D} {4,S} {13,S} -4 *2 C u1 p0 c0 {3,S} {5,S} {11,S} -5 C u0 p0 c0 {4,S} {6,D} {12,S} -6 C u0 p0 c0 {5,D} {14,S} {15,S} -7 *3 H u0 p0 c0 {1,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *7 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {2,S} {4,S} {7,D} +6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C9H9-22 +CC:CC[CH2] multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 *2 C u0 p0 c0 {1,S} {9,D} {17,S} -9 *1 C u1 p0 c0 {8,D} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *5 C u0 p0 c0 {2,S} {3,D} {11,S} +5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -C10H9-31 +C3H3O2 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {1,S} {6,B} {8,B} -6 C u0 p0 c0 {3,S} {5,B} {7,B} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 C u0 p0 c0 {5,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {19,S} -10 C u0 p0 c0 {8,B} {9,B} {17,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {6,S} +4 *2 C u0 p0 c0 {5,D} {7,S} {8,S} +5 *5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} -C9H11-8 +C10H11 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 *4 C u0 p0 c0 {2,S} {5,B} {9,B} -5 C u0 p0 c0 {4,B} {6,B} {19,S} -6 C u0 p0 c0 {5,B} {7,B} {18,S} -7 C u0 p0 c0 {6,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {20,S} -9 *1 C u1 p0 c0 {4,B} {8,B} -10 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *5 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,D} {6,S} {15,S} +6 C u0 p0 c0 {3,D} {5,S} {16,S} +7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {8,S} - -C9H11-9 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 *4 C u0 p0 c0 {2,S} {5,B} {9,B} -5 C u0 p0 c0 {4,B} {6,B} {19,S} -6 C u0 p0 c0 {5,B} {7,B} {18,S} -7 C u0 p0 c0 {6,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {20,S} -9 *1 C u1 p0 c0 {4,B} {8,B} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {8,S} - -C9H11-6 -multiplicity 2 -1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *2 C u0 p0 c0 {3,S} {10,S} {14,S} {15,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,B} {6,B} -5 C u0 p0 c0 {4,B} {7,B} {16,S} -6 C u0 p0 c0 {4,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C9H11-7 +[CH2]CCCC multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 *5 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} -5 *2 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 *3 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 C u1 p0 c0 {3,S} {15,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C9H11-4 +CCCC[CH2]-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {5,B} {6,B} -4 *1 C u1 p0 c0 {1,S} {3,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} -C9H11-5 +C3H7O2-10 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u1 p0 c0 {1,S} {19,S} {20,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {12,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {2,S} -C9H11-2 +C10H11-20 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} -10 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 *2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {8,S} {9,D} +6 C u0 p0 c0 {1,S} {10,D} {17,S} +7 C u0 p0 c0 {2,S} {8,D} {18,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} 11 H u0 p0 c0 {1,S} 12 *3 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C9H11-3 +C10H11-21 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {5,D} +3 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {2,D} {7,S} {15,S} +6 C u0 p0 c0 {3,S} {4,D} {16,S} +7 C u0 p0 c0 {5,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C9H9-9 +C10H11-22 multiplicity 2 -1 *2 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {9,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {17,S} -8 *4 C u0 p0 c0 {1,S} {9,D} {18,S} -9 *1 C u1 p0 c0 {2,S} {8,D} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {5,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {2,S} {4,D} {15,S} +6 C u0 p0 c0 {2,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C:C[CH]CC:CC +C10H11-23 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} -4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} -5 *4 C u0 p0 c0 {2,S} {3,D} {15,S} -6 C u0 p0 c0 {4,S} {7,D} {16,S} -7 C u0 p0 c0 {6,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 *9 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {2,D} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {2,S} {4,D} {15,S} +6 *8 C u0 p0 c0 {2,S} {7,D} {16,S} +7 *7 C u0 p0 c0 {6,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C:C(C)[CH2] +C10H11-24 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {4,D} -3 *1 C u1 p0 c0 {2,S} {8,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *6 C u0 p0 c0 {4,D} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *4 C u0 p0 c0 {2,D} {8,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {18,S} +6 *7 C u0 p0 c0 {2,S} {10,D} {19,S} +7 *9 C u0 p0 c0 {3,D} {10,S} {21,S} +8 *1 C u1 p0 c0 {4,S} {9,S} {15,S} +9 C u0 p0 c0 {5,D} {8,S} {17,S} +10 *8 C u0 p0 c0 {6,D} {7,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} -CC:C[CH2] +S1C4b multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {8,S} -3 *4 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +1 *2 O u0 p2 c0 {5,S} {13,S} +2 O u0 p2 c0 {5,D} +3 *6 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 *1 C u1 p0 c0 {4,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {1,S} -CCCCC[CH2]-1 +CCCCCC[CH2]-1 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {4,S} {18,S} {19,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {5,S} {21,S} {22,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} -C10H9-26 +CCCCCC[CH2]-2 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {5,D} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {6,S} -4 C u0 p0 c0 {1,S} {3,D} {13,S} -5 C u0 p0 c0 {1,S} {2,D} {12,S} -6 C u0 p0 c0 {3,S} {8,D} {14,S} -7 C u0 p0 c0 {2,S} {9,D} {17,S} -8 C u0 p0 c0 {6,D} {9,S} {15,S} -9 C u0 p0 c0 {7,D} {8,S} {16,S} -10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} +1 *8 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 *2 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {5,S} {21,S} {22,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 *3 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} + +C[CH]CCCC +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {3,S} {5,S} {19,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} + +C3H7O4 +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {14,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} + +C3H7O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} + +C9H9 +multiplicity 2 +1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *2 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +18 *3 H u0 p0 c0 {8,S} -C:C([CH2])CC:C +C:CCC:C[CH2] multiplicity 2 1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {5,D} -3 C u0 p0 c0 {1,S} {6,D} {9,S} -4 *1 C u1 p0 c0 {2,S} {10,S} {11,S} -5 C u0 p0 c0 {2,D} {12,S} {13,S} -6 C u0 p0 c0 {3,D} {14,S} {15,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 *1 C u1 p0 c0 {4,S} {12,S} {13,S} 7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -CC[CH2] +[CH2]CC multiplicity 2 1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 *3 H u0 p0 c0 {2,S} @@ -1791,924 +1685,731 @@ multiplicity 2 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -C:C(C)C[CH]C:C +C4H9O4 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {6,D} -4 *2 C u1 p0 c0 {1,S} {5,S} {13,S} -5 C u0 p0 c0 {4,S} {7,D} {14,S} -6 C u0 p0 c0 {3,D} {15,S} {16,S} -7 C u0 p0 c0 {5,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {17,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 *5 C u0 p0 c0 {2,S} {5,S} {7,S} {10,S} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} -C10H9-27 +C9H11-10 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {6,D} -3 C u0 p0 c0 {4,B} {6,S} {8,B} -4 C u0 p0 c0 {3,B} {5,S} {7,B} -5 *1 C u1 p0 c0 {2,S} {4,S} {19,S} -6 C u0 p0 c0 {2,D} {3,S} {14,S} -7 C u0 p0 c0 {4,B} {9,B} {15,S} -8 C u0 p0 c0 {3,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {16,S} -10 C u0 p0 c0 {8,B} {9,B} {17,S} -11 *3 H u0 p0 c0 {1,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {17,S} +5 *2 C u0 p0 c0 {3,B} {8,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -C6H7-3 +C6H13O-9 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,D} {13,S} -6 *1 C u1 p0 c0 {1,S} {5,D} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *4 O u0 p2 c0 {5,S} {7,S} +2 *8 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +5 *6 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {1,S} {19,S} {20,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C5H5-2 +C6H13O-8 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {5,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *2 C u0 p0 c0 {1,S} {4,D} {6,S} -6 *3 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {1,S} +1 *5 O u0 p2 c0 {2,S} {6,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C6H7-9 +C6H13O-3 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {6,D} -3 *1 C u1 p0 c0 {1,S} {2,S} {9,S} -4 C u0 p0 c0 {1,S} {5,D} {10,S} -5 C u0 p0 c0 {2,S} {4,D} {11,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} +1 *1 O u1 p2 c0 {6,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C6H7-8 +C6H13O-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 *1 C u1 p0 c0 {1,S} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} +1 *2 O u0 p2 c0 {4,S} {20,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 *3 H u0 p0 c0 {1,S} -C6H7-2 +C7H15O-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {12,S} -4 C u0 p0 c0 {2,S} {6,D} {13,S} -5 *1 C u1 p0 c0 {3,S} {6,S} {11,S} -6 *2 C u0 p0 c0 {4,D} {5,S} {10,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} +1 *2 O u0 p2 c0 {5,S} {23,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} +5 *5 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +6 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +8 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 *3 H u0 p0 c0 {1,S} -C4H7O2 +C7H15O-3 multiplicity 2 -1 *1 O u1 p2 c0 {4,S} -2 O u0 p2 c0 {6,D} -3 *6 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -5 *2 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} -6 *5 C u0 p0 c0 {2,D} {3,S} {5,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -C10H11-11 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {10,D} {17,S} -5 *1 C u1 p0 c0 {2,S} {8,S} {15,S} -6 C u0 p0 c0 {2,S} {9,D} {16,S} -7 C u0 p0 c0 {3,S} {8,D} {18,S} -8 C u0 p0 c0 {5,S} {7,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {21,S} -10 C u0 p0 c0 {4,D} {9,S} {20,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} - -C10H11-10 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} -5 C u0 p0 c0 {2,S} {8,D} {16,S} -6 C u0 p0 c0 {2,S} {9,D} {17,S} -7 C u0 p0 c0 {3,S} {10,D} {18,S} -8 C u0 p0 c0 {4,S} {5,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {7,D} {9,S} {21,S} -11 *3 H u0 p0 c0 {1,S} +1 *1 O u1 p2 c0 {8,S} +2 *8 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 *7 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +8 *4 C u0 p0 c0 {1,S} {6,S} {22,S} {23,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C10H11-13 +C7H15O-4 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} -5 C u0 p0 c0 {2,S} {9,D} {16,S} -6 C u0 p0 c0 {2,S} {10,D} {17,S} -7 C u0 p0 c0 {3,S} {8,D} {18,S} -8 C u0 p0 c0 {4,S} {7,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} +1 *2 O u0 p2 c0 {6,S} {23,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 *8 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 *4 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +6 *5 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +7 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {5,S} {7,S} {22,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 *3 H u0 p0 c0 {1,S} -C10H11-12 +C6H13O-6 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -5 C u0 p0 c0 {1,S} {9,D} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {3,S} {6,D} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} +1 *2 O u0 p2 c0 {6,S} {20,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *8 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 *5 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 *1 C u1 p0 c0 {5,S} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} +20 *3 H u0 p0 c0 {1,S} -C10H11-15 +C6H13O-5 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} -5 *1 C u1 p0 c0 {1,S} {9,S} {16,S} -6 C u0 p0 c0 {2,S} {9,D} {17,S} -7 C u0 p0 c0 {3,S} {10,D} {18,S} -8 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {5,S} {6,D} {20,S} -10 C u0 p0 c0 {7,D} {8,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} +1 *1 O u1 p2 c0 {6,S} +2 *8 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 *7 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 *5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {4,S} {19,S} {20,S} +7 *2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} -C10H11-14 +C6H13O-4 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -3 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {6,D} {16,S} -6 C u0 p0 c0 {3,S} {5,D} {17,S} -7 C u0 p0 c0 {4,S} {9,D} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {7,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} +1 *2 O u0 p2 c0 {5,S} {20,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 *5 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +6 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 *3 H u0 p0 c0 {1,S} -C6H7-7 +C:CCC[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {6,S} {12,S} -6 C u0 p0 c0 {4,D} {5,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C10H11-16 +C9H9-16 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {1,S} {7,S} {8,D} -5 C u0 p0 c0 {2,S} {6,D} {16,S} -6 C u0 p0 c0 {3,S} {5,D} {17,S} -7 *1 C u1 p0 c0 {4,S} {9,S} {18,S} -8 C u0 p0 c0 {4,D} {10,S} {20,S} -9 C u0 p0 c0 {7,S} {10,D} {19,S} -10 C u0 p0 c0 {8,S} {9,D} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {10,S} +1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C10H9-11 +C9H9-17 multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {3,B} {10,S} -2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {8,S} {9,D} {16,S} -8 C u0 p0 c0 {7,S} {10,D} {17,S} -9 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,S} {8,D} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 *2 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -C10H9-10 +C9H9-14 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {6,B} {7,S} -4 *1 C u1 p0 c0 {1,S} {8,S} {13,S} -5 C u0 p0 c0 {2,B} {9,B} {16,S} -6 C u0 p0 c0 {3,B} {10,B} {15,S} -7 C u0 p0 c0 {3,S} {8,D} {19,S} -8 *2 C u0 p0 c0 {4,S} {7,D} {14,S} -9 C u0 p0 c0 {5,B} {10,B} {17,S} -10 C u0 p0 c0 {6,B} {9,B} {18,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 *3 H u0 p0 c0 {8,S} +1 *2 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} +9 *1 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} -C10H9-13 +C9H9-15 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {10,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 *5 C u0 p0 c0 {8,S} {9,D} {16,S} -8 *4 C u0 p0 c0 {7,S} {10,D} {17,S} -9 *2 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,S} {8,D} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *2 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-12 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} +4 C u0 p0 c0 {3,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {2,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {3,B} {7,B} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} -C10H9-12 +C9H9-13 multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} -2 C u0 p0 c0 {1,B} {4,B} {14,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {16,S} -6 C u0 p0 c0 {4,B} {8,B} {12,S} -7 C u0 p0 c0 {5,S} {9,D} {15,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,B} {8,B} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {11,S} +9 *2 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -C10H9-15 +C9H9-10 multiplicity 2 1 C u0 p0 c0 {2,B} {3,B} {4,S} 2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {10,S} 5 C u0 p0 c0 {2,B} {6,B} {12,S} 6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 *2 C u0 p0 c0 {8,S} {10,D} {18,S} -10 *1 C u1 p0 c0 {9,D} {19,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 *4 C u0 p0 c0 {4,D} {9,S} {16,S} +9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} +10 *3 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C10H11-17 +C9H9-11 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {3,D} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,D} {13,S} -4 *5 C u0 p0 c0 {1,S} {9,D} {14,S} -5 C u0 p0 c0 {2,S} {7,D} {15,S} -6 C u0 p0 c0 {2,S} {8,D} {16,S} -7 C u0 p0 c0 {5,D} {8,S} {17,S} -8 C u0 p0 c0 {6,D} {7,S} {18,S} -9 *4 C u0 p0 c0 {4,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} +3 *2 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 *1 C u1 p0 c0 {2,S} {17,S} {18,S} +9 C u0 p0 c0 {2,D} {15,S} {16,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} -C10H9-17 -multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} -2 C u0 p0 c0 {1,B} {4,B} {13,S} -3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 *5 C u0 p0 c0 {3,D} {7,S} {15,S} -6 C u0 p0 c0 {4,B} {8,B} {11,S} -7 *2 C u0 p0 c0 {5,S} {9,D} {16,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,B} {8,B} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 *3 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C10H9-16 +C9H9-18 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} 6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 C u0 p0 c0 {4,D} {10,S} {17,S} -9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {8,S} {9,D} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} -C10H9-19 +C9H9-19 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {5,S} -3 C u0 p0 c0 {2,S} {4,B} {7,B} -4 C u0 p0 c0 {3,B} {6,S} {8,B} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {15,S} -7 C u0 p0 c0 {3,B} {9,B} {16,S} -8 C u0 p0 c0 {4,B} {10,B} {19,S} -9 C u0 p0 c0 {7,B} {10,B} {17,S} -10 C u0 p0 c0 {8,B} {9,B} {18,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *2 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {8,S} - -C10H9-18 -multiplicity 2 -1 *5 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {13,S} -3 *2 C u0 p0 c0 {1,B} {7,B} {15,S} -4 *6 C u0 p0 c0 {1,S} {8,D} {14,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {11,S} -7 C u0 p0 c0 {3,B} {6,B} {16,S} -8 *4 C u0 p0 c0 {4,D} {10,S} {17,S} -9 C u0 p0 c0 {10,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {8,S} {9,D} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 *3 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C6H7-6 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {6,D} -3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 *2 C u0 p0 c0 {3,S} {4,D} {10,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} -C[CH]CCCCCC +[CH2]CCCCCC multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *8 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -5 *5 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} -6 *1 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -8 *2 C u1 p0 c0 {5,S} {7,S} {25,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *8 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 *5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 *2 C u1 p0 c0 {5,S} {21,S} {22,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 *3 H u0 p0 c0 {6,S} +18 *3 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -S1C4 +C4H9O-10 multiplicity 2 -1 *1 O u1 p2 c0 {6,S} -2 O u0 p2 c0 {6,D} -3 *5 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -4 *6 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -5 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 *4 C u0 p0 c0 {1,S} {2,D} {4,S} -7 H u0 p0 c0 {3,S} +1 *2 O u0 p2 c0 {2,S} {14,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -C6H9 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {5,D} {13,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C7H7 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} -4 C u0 p0 c0 {1,S} {6,D} {11,S} -5 C u0 p0 c0 {2,S} {7,D} {12,S} -6 C u0 p0 c0 {4,D} {7,S} {13,S} -7 C u0 p0 c0 {5,D} {6,S} {14,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {1,S} -C4H7O2b +C3H7O3 multiplicity 2 -1 *1 O u0 p2 c0 {4,S} {13,S} -2 O u0 p2 c0 {5,D} -3 *6 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -5 *5 C u0 p0 c0 {2,D} {3,S} {6,S} -6 *2 C u1 p0 c0 {5,S} {11,S} {12,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {4,S} {13,S} +2 *4 O u0 p2 c0 {3,S} {5,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} -C8H7-2 +C2H5S multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {5,S} {8,B} -2 C u0 p0 c0 {1,B} {3,B} {10,S} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {9,S} -5 *5 C u0 p0 c0 {1,S} {7,D} {12,S} -6 C u0 p0 c0 {4,B} {8,B} {13,S} -7 *2 C u0 p0 c0 {5,D} {14,S} {15,S} -8 *1 C u1 p0 c0 {1,B} {6,B} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 *3 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C7H9 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C6H7 -multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {4,D} {5,S} -4 C u0 p0 c0 {1,S} {3,D} {12,S} -5 C u0 p0 c0 {3,S} {6,D} {13,S} -6 *1 C u1 p0 c0 {1,S} {5,D} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 *2 S u0 p2 c0 {2,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {1,S} -C:C(C)C[CH2] +C2H5O2-4 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *1 C u1 p0 c0 {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {2,S} -C:C(C)CC[CH]C:C +C10H11-9 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 *1 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {1,S} {3,S} {7,D} -5 *2 C u1 p0 c0 {2,S} {6,S} {16,S} -6 C u0 p0 c0 {5,S} {8,D} {17,S} -7 C u0 p0 c0 {4,D} {18,S} {19,S} -8 C u0 p0 c0 {6,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +2 *2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {5,D} {17,S} +8 C u0 p0 c0 {3,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -[CH2]CCCCCC +C10H11-8 multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *8 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 *5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} -6 *1 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} -7 *2 C u1 p0 c0 {5,S} {21,S} {22,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {4,S} {5,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {21,S} +10 C u0 p0 c0 {8,D} {9,S} {20,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 *3 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} - -C4H5-7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 *1 C u1 p0 c0 {2,D} {9,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} -C7H7-8 +C:C(C)[CH]C:C multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 C u0 p0 c0 {7,D} {13,S} {14,S} -7 *1 C u1 p0 c0 {1,S} {6,D} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C10H9-14 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 *2 C u0 p0 c0 {1,S} {8,D} {17,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 *5 C u0 p0 c0 {4,D} {9,S} {16,S} -9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} -10 *1 C u1 p0 c0 {9,D} {19,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {8,S} -17 *3 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - -C10H11-20 +C2H5O2-2 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} -2 *2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} -5 C u0 p0 c0 {4,S} {8,S} {9,D} -6 C u0 p0 c0 {1,S} {10,D} {17,S} -7 C u0 p0 c0 {2,S} {8,D} {18,S} -8 C u0 p0 c0 {5,S} {7,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {2,S} -C10H11-21 +C10H11-3 multiplicity 2 1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {4,S} {5,D} -3 *1 C u1 p0 c0 {1,S} {6,S} {13,S} -4 C u0 p0 c0 {2,S} {6,D} {14,S} -5 C u0 p0 c0 {2,D} {7,S} {15,S} -6 C u0 p0 c0 {3,S} {4,D} {16,S} -7 C u0 p0 c0 {5,S} {8,D} {17,S} -8 C u0 p0 c0 {7,D} {9,S} {18,S} -9 C u0 p0 c0 {8,S} {10,D} {19,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {2,S} {7,D} {14,S} +5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {17,S} +7 C u0 p0 c0 {4,D} {6,S} {15,S} +8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} -C:CC[CH2] -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C10H11-22 +C10H11-2 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {5,S} {6,D} -3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} -4 C u0 p0 c0 {1,S} {5,D} {14,S} -5 C u0 p0 c0 {2,S} {4,D} {15,S} -6 C u0 p0 c0 {2,D} {7,S} {16,S} -7 C u0 p0 c0 {6,S} {8,D} {17,S} -8 C u0 p0 c0 {7,D} {9,S} {18,S} -9 C u0 p0 c0 {8,S} {10,D} {19,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u0 p0 c0 {2,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 *6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 *5 C u0 p0 c0 {3,D} {10,S} {21,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {5,D} {8,S} {19,S} +10 *4 C u0 p0 c0 {6,D} {7,S} {20,S} 11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} -C10H11-23 +C10H11-5 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -2 *9 C u0 p0 c0 {3,D} {5,S} {6,S} -3 *5 C u0 p0 c0 {1,S} {2,D} {13,S} -4 C u0 p0 c0 {1,S} {5,D} {14,S} -5 C u0 p0 c0 {2,S} {4,D} {15,S} -6 *8 C u0 p0 c0 {2,S} {7,D} {16,S} -7 *7 C u0 p0 c0 {6,D} {8,S} {17,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {2,D} {6,S} {14,S} +5 *8 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {3,D} {4,S} {16,S} +7 *7 C u0 p0 c0 {5,D} {8,S} {17,S} 8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} 9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} 10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} @@ -2724,303 +2425,294 @@ multiplicity 2 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} -C:C(C)CCC[CH]C:C +C10H11-4 multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 *1 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -5 *4 C u0 p0 c0 {2,S} {4,S} {8,D} -6 *2 C u1 p0 c0 {3,S} {7,S} {19,S} -7 C u0 p0 c0 {6,S} {9,D} {20,S} -8 C u0 p0 c0 {5,D} {21,S} {22,S} -9 C u0 p0 c0 {7,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *6 C u0 p0 c0 {4,S} {5,S} {6,D} +3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 *4 C u0 p0 c0 {2,D} {7,S} {19,S} +7 *5 C u0 p0 c0 {3,D} {6,S} {21,S} +8 C u0 p0 c0 {4,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {5,D} {9,S} {18,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} + +C10H11-7 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {5,D} {17,S} +8 C u0 p0 c0 {3,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 *3 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C10H11-24 +C10H11-6 multiplicity 2 1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *6 C u0 p0 c0 {4,D} {5,S} {6,S} -3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} -4 *4 C u0 p0 c0 {2,D} {8,S} {16,S} -5 C u0 p0 c0 {2,S} {9,D} {18,S} -6 *7 C u0 p0 c0 {2,S} {10,D} {19,S} -7 *9 C u0 p0 c0 {3,D} {10,S} {21,S} -8 *1 C u1 p0 c0 {4,S} {9,S} {15,S} -9 C u0 p0 c0 {5,D} {8,S} {17,S} -10 *8 C u0 p0 c0 {6,D} {7,S} {20,S} +2 *7 C u0 p0 c0 {4,S} {5,D} {6,S} +3 *8 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +5 C u0 p0 c0 {2,D} {9,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} +7 *6 C u0 p0 c0 {3,D} {10,S} {21,S} +8 C u0 p0 c0 {4,S} {9,D} {16,S} +9 C u0 p0 c0 {5,S} {8,D} {19,S} +10 *5 C u0 p0 c0 {6,D} {7,S} {20,S} 11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {7,S} -C[CH]CCCC +C3H7O-2 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -6 *2 C u1 p0 c0 {3,S} {5,S} {19,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 *3 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} +1 *2 O u0 p2 c0 {3,S} {11,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {1,S} -C4H5-4 +C5H9-19 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,D} {5,S} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 C u0 p0 c0 {1,D} {3,D} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C:CCCCC[CH2] +C3H7O-4 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {7,D} {16,S} -6 *1 C u1 p0 c0 {4,S} {17,S} {18,S} -7 C u0 p0 c0 {5,D} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +1 *1 O u1 p2 c0 {3,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C:CCCCC:C[CH2] +C3H7O-5 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *6 C u0 p0 c0 {3,S} {6,D} {16,S} -5 C u0 p0 c0 {2,S} {7,D} {15,S} -6 *4 C u0 p0 c0 {4,D} {8,S} {17,S} -7 C u0 p0 c0 {5,D} {20,S} {21,S} -8 *1 C u1 p0 c0 {6,S} {18,S} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} - -CCC[CH2]-2 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *3 H u0 p0 c0 {3,S} +1 *1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -CCC[CH2]-1 +C3H7O-6 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 *2 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {1,S} -C:C([CH2])C +C3H7O-7 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {4,D} -3 *2 C u1 p0 c0 {2,S} {8,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {3,S} {11,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} -C:C[CH]CCC +C5H9-12 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *2 C u1 p0 c0 {2,S} {5,S} {14,S} -5 C u0 p0 c0 {4,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {13,S} +4 *2 C u0 p0 c0 {2,S} {5,D} {12,S} +5 *4 C u0 p0 c0 {3,S} {4,D} {14,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} + +C5H9-13 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,D} {13,S} {14,S} +5 *1 C u1 p0 c0 {2,S} {4,D} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -C7H9-8 +C5H9-10 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 *2 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -C3H3O2-2 +C5H9-11 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {7,S} -3 *6 C u0 p0 c0 {1,S} {4,D} {6,S} -4 *4 C u0 p0 c0 {3,D} {5,D} -5 *1 C u1 p0 c0 {4,D} {8,S} -6 H u0 p0 c0 {3,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 *1 C u1 p0 c0 {3,S} {4,D} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} -C:C([CH2])CCCC:C +C5H9-16 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {7,D} -5 C u0 p0 c0 {3,S} {8,D} {15,S} -6 *1 C u1 p0 c0 {4,S} {16,S} {17,S} -7 C u0 p0 c0 {4,D} {18,S} {19,S} -8 C u0 p0 c0 {5,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u1 p0 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C7H9-9 +C5H9-17 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {2,S} {4,D} {13,S} -6 C u0 p0 c0 {1,S} {7,D} {14,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} -8 *3 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} -[CH2]CCC +C5H9-14 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *2 C u1 p0 c0 {2,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 *3 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C:C[CH]CCCCC +CCCC[CH]CCC multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -5 *1 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} -6 *2 C u1 p0 c0 {4,S} {7,S} {20,S} -7 C u0 p0 c0 {6,S} {8,D} {21,S} -8 C u0 p0 c0 {7,D} {22,S} {23,S} +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {3,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +7 *1 C u0 p0 c0 {3,S} {22,S} {23,S} {24,S} +8 *2 C u1 p0 c0 {4,S} {5,S} {25,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {1,S} @@ -3029,1029 +2721,932 @@ multiplicity 2 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 *3 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} -C7H7-11 +C2H5O-3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 *4 C u0 p0 c0 {2,S} {7,D} {13,S} -7 *1 C u1 p0 c0 {6,D} {14,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +1 O u0 p2 c0 {3,S} {8,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} -C:C(C)CCC[CH2] +C2H5O-2 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *7 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *5 C u0 p0 c0 {2,S} {4,S} {7,D} -6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} -7 C u0 p0 c0 {5,D} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 *3 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +1 *1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} -C:C[CH]CCCC +C2H5O-4 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 *2 C u1 p0 c0 {3,S} {6,S} {17,S} -6 C u0 p0 c0 {5,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 *3 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +1 O u0 p2 c0 {2,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} -S2C4 +C6H13O3 multiplicity 2 -1 *1 O u1 p2 c0 {5,S} -2 O u0 p2 c0 {6,D} -3 *5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -4 *2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -6 *6 C u0 p0 c0 {2,D} {3,S} {5,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {4,S} {22,S} +2 *4 O u0 p2 c0 {3,S} {8,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 *8 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *7 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 *6 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} +9 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} +10 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {1,S} -C:C([CH2])CCC +C6H13O2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {6,D} -5 *2 C u1 p0 c0 {4,S} {14,S} {15,S} -6 C u0 p0 c0 {4,D} {16,S} {17,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +7 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +8 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} + +C5H11-2 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {16,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +C5H11-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *1 C u1 p0 c0 {1,S} {4,S} {16,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +C6H13S-4 +multiplicity 2 +1 S u0 p2 c0 {7,S} {20,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {1,S} {5,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {1,S} -CC:CC[CH2] +C5H11-6 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 *6 C u0 p0 c0 {1,S} {4,D} {12,S} -4 *5 C u0 p0 c0 {2,S} {3,D} {11,S} -5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +1 *4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 *3 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} -C9H11 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} - -C10H9-5 +C6H13S-2 multiplicity 2 -1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} -2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 *4 C u0 p0 c0 {1,S} {10,D} {16,S} -8 C u0 p0 c0 {9,D} {10,S} {17,S} -9 C u0 p0 c0 {8,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {7,D} {8,S} -11 *3 H u0 p0 c0 {2,S} +1 *4 S u0 p2 c0 {4,S} {7,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {1,S} {6,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} -C10H9-4 +C5H11-4 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {14,S} -5 C u0 p0 c0 {2,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 C u0 p0 c0 {1,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} -C10H9-7 +C5H11-5 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {1,S} {10,D} {16,S} -8 *2 C u0 p0 c0 {9,D} {10,S} {17,S} -9 C u0 p0 c0 {8,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {7,D} {8,S} -11 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C10H9-6 +C3H7O2-3 multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} -2 C u0 p0 c0 {1,B} {4,B} {14,S} -3 *5 C u0 p0 c0 {1,S} {5,D} {15,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 *2 C u0 p0 c0 {3,D} {7,S} {11,S} -6 C u0 p0 c0 {4,B} {8,B} {12,S} -7 C u0 p0 c0 {5,S} {9,D} {16,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,B} {8,B} -11 *3 H u0 p0 c0 {5,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C6H7-9 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {6,S} -C10H11 +C10H11-18 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,D} {12,S} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 *5 C u0 p0 c0 {1,S} {7,D} {14,S} -5 C u0 p0 c0 {2,D} {6,S} {15,S} -6 C u0 p0 c0 {3,D} {5,S} {16,S} -7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} -8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u0 p0 c0 {2,D} {8,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {10,D} {19,S} +7 *4 C u0 p0 c0 {3,D} {8,S} {17,S} +8 *1 C u1 p0 c0 {4,S} {7,S} {15,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} 11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} -C10H9-3 +C3H7O2-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {17,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {2,S} -C10H9-2 +CH3S multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {4,B} {8,B} -4 C u0 p0 c0 {3,B} {5,B} {17,S} -5 C u0 p0 c0 {4,B} {6,B} {16,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {18,S} -8 *1 C u1 p0 c0 {3,B} {7,B} -9 C u0 p0 c0 {2,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} +1 *2 S u0 p2 c0 {2,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} + +C10H11-11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {10,D} {17,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {21,S} +10 C u0 p0 c0 {4,D} {9,S} {20,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} -C9H9-27 +C:C([CH2])CC:C multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {7,S} {14,S} -4 C u0 p0 c0 {2,S} {8,D} {12,S} -5 C u0 p0 c0 {1,S} {9,D} {13,S} -6 C u0 p0 c0 {2,S} {7,D} {15,S} -7 C u0 p0 c0 {3,S} {6,D} {18,S} -8 C u0 p0 c0 {4,D} {9,S} {16,S} -9 C u0 p0 c0 {5,D} {8,S} {17,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {9,S} +4 *1 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {7,S} -C9H9-26 +C6H7-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {7,S} {12,S} -4 C u0 p0 c0 {1,S} {9,D} {14,S} -5 C u0 p0 c0 {2,S} {8,D} {13,S} -6 C u0 p0 c0 {2,S} {7,D} {15,S} -7 *2 C u0 p0 c0 {3,S} {6,D} {16,S} -8 C u0 p0 c0 {5,D} {9,S} {17,S} -9 C u0 p0 c0 {4,D} {8,S} {18,S} -10 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *1 C u1 p0 c0 {1,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 *3 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -C9H9-25 +C6H7-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {8,D} {15,S} -5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 C u0 p0 c0 {2,S} {9,D} {18,S} -7 C u0 p0 c0 {5,D} {8,S} {16,S} -8 C u0 p0 c0 {4,D} {7,S} {17,S} -9 *1 C u1 p0 c0 {3,S} {6,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {3,S} {6,S} {11,S} +6 *2 C u0 p0 c0 {4,D} {5,S} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} -C9H9-24 +C6H7-5 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {15,S} -4 *2 C u0 p0 c0 {2,B} {7,B} {17,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} -9 *1 C u1 p0 c0 {8,D} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {9,S} +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 *1 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -C10H9-9 +C10H11-14 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {9,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {4,B} {8,B} {15,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {6,B} {7,B} {18,S} -9 C u0 p0 c0 {4,S} {10,D} {19,S} -10 *1 C u1 p0 c0 {2,S} {9,D} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {4,S} {9,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C10H9-8 +C6H7-7 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 *2 C u0 p0 c0 {4,D} {10,S} {17,S} -9 C u0 p0 c0 {10,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {8,S} {9,D} -11 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} + +C10H11-16 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 *1 C u1 p0 c0 {4,S} {9,S} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {20,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {8,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} -C9H9-21 +C5H11O2-10 multiplicity 2 -1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 *2 C u0 p0 c0 {9,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} - -C9H9-20 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} -3 *2 C u0 p0 c0 {1,S} {8,D} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 C u0 p0 c0 {3,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {2,B} {7,B} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 *1 C u1 p0 c0 {3,S} {16,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} -C:C([CH2])CCCC +C3H7O2-7 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *7 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 *5 C u0 p0 c0 {3,S} {6,S} {7,D} -6 *2 C u1 p0 c0 {5,S} {17,S} {18,S} -7 C u0 p0 c0 {5,D} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} -CCCCCC[CH2]-2 +C3H7O2-6 multiplicity 2 -1 *8 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} -6 *2 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {5,S} {21,S} {22,S} +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 *3 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {2,S} -C:C([CH2])C:CC +C7H7 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {4,S} {5,S} {6,D} -3 *5 C u0 p0 c0 {1,S} {4,D} {10,S} -4 *6 C u0 p0 c0 {2,S} {3,D} {11,S} -5 *1 C u1 p0 c0 {2,S} {12,S} {13,S} -6 C u0 p0 c0 {2,D} {14,S} {15,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {2,S} {7,D} {12,S} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -[CH2]C:CCCC -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {2,S} {5,D} {14,S} -5 *5 C u0 p0 c0 {4,D} {6,S} {15,S} -6 *2 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C7H7-12 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,D} {6,S} -2 *1 C u1 p0 c0 {1,S} {4,S} {8,S} -3 C u0 p0 c0 {1,D} {5,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {9,S} -5 C u0 p0 c0 {3,S} {4,D} {11,S} -6 *5 C u0 p0 c0 {1,S} {7,D} {12,S} -7 *2 C u0 p0 c0 {6,D} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -C7H9-14 +C7H9 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *1 C u1 p0 c0 {1,S} {15,S} {16,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} 8 H u0 p0 c0 {1,S} 9 *3 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H9-15 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {1,S} {2,S} {14,S} -6 C u0 p0 c0 {2,S} {7,D} {15,S} -7 C u0 p0 c0 {1,S} {6,D} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -C7H9-16 +C:C(C)C[CH2] multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {14,S} -6 C u0 p0 c0 {1,S} {7,D} {15,S} -7 C u0 p0 c0 {2,S} {6,D} {16,S} -8 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} + +C5H11O2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} -C7H9-17 +C2H5S-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -4 *2 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {6,S} {7,D} -6 *1 C u1 p0 c0 {1,S} {5,S} {15,S} -7 C u0 p0 c0 {4,S} {5,D} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +1 *1 S u1 p2 c0 {2,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} + +C3H7S-2 +multiplicity 2 +1 *1 S u1 p2 c0 {3,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} 11 *3 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -C7H9-10 +C6H13O2-3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -4 C u0 p0 c0 {2,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {13,S} -6 C u0 p0 c0 {3,S} {7,D} {14,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +8 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} -C7H9-11 +CH3S-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} -4 C u0 p0 c0 {2,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {7,S} {14,S} -6 C u0 p0 c0 {3,S} {7,D} {15,S} -7 C u0 p0 c0 {5,S} {6,D} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +1 *1 S u1 p2 c0 {2,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {2,S} -C7H9-12 +C:C[CH]CCCC multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {3,S} {5,S} {8,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *3 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {3,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 *3 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C7H9-13 +C6H11-17 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} -4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {7,S} {14,S} -6 C u0 p0 c0 {3,S} {7,D} {15,S} -7 C u0 p0 c0 {5,S} {6,D} {16,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {2,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -S1C4b +C4H9-4 multiplicity 2 -1 *2 O u0 p2 c0 {5,S} {13,S} -2 O u0 p2 c0 {5,D} -3 *6 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 *5 C u0 p0 c0 {1,S} {2,D} {3,S} -6 *1 C u1 p0 c0 {4,S} {11,S} {12,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {1,S} - -[CH2]C -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -C7H9-18 +C6H11-15 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} -4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {4,S} {7,D} -6 *1 C u1 p0 c0 {1,S} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 *1 C u1 p0 c0 {4,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C7H9-19 +C6H11-14 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {6,S} {7,D} -4 *1 C u1 p0 c0 {1,S} {3,S} {12,S} -5 C u0 p0 c0 {1,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} +1 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C[CH]CCCCC -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -5 *1 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *2 C u1 p0 c0 {4,S} {6,S} {22,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 *3 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H11-13 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,D} {16,S} {17,S} +6 *1 C u1 p0 c0 {2,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 *3 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} - -C:C([CH2])CCCCC:C -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *6 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 *2 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {8,D} -6 C u0 p0 c0 {4,S} {9,D} {18,S} -7 *1 C u1 p0 c0 {5,S} {19,S} {20,S} -8 C u0 p0 c0 {5,D} {21,S} {22,S} -9 C u0 p0 c0 {6,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 *3 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -CCCCCC[CH2]-1 +C6H11-12 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -4 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} -6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {5,S} {21,S} {22,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {6,S} +5 *2 C u0 p0 c0 {3,S} {6,D} {16,S} +6 *4 C u0 p0 c0 {4,S} {5,D} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} -C:C[CH]CCC:CC +C4H9-3 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {2,S} {6,D} {17,S} -5 *2 C u1 p0 c0 {1,S} {7,S} {16,S} -6 *4 C u0 p0 c0 {3,S} {4,D} {18,S} -7 C u0 p0 c0 {5,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} +1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {2,S} -C10H11-19 +C6H11-10 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {7,D} {8,S} -5 C u0 p0 c0 {1,S} {10,D} {17,S} -6 *1 C u1 p0 c0 {2,S} {9,S} {16,S} -7 C u0 p0 c0 {4,D} {10,S} {19,S} -8 C u0 p0 c0 {4,S} {9,D} {18,S} -9 C u0 p0 c0 {6,S} {8,D} {21,S} -10 C u0 p0 c0 {5,D} {7,S} {20,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} -C:C[CH]C +C7H15O2 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {10,S} {11,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +1 *4 O u0 p2 c0 {2,S} {7,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *8 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +7 *6 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +8 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +9 C u0 p0 c0 {3,S} {22,S} {23,S} {24,S} +10 *3 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} - -C6H7-4 -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 *1 C u1 p0 c0 {2,S} {6,S} {11,S} -4 C u0 p0 c0 {2,D} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,D} {13,S} -6 *2 C u0 p0 c0 {3,S} {5,D} {10,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} -CC:CCC[CH2] +C6H11-19 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} 2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {1,S} {5,D} {15,S} -5 *5 C u0 p0 c0 {3,S} {4,D} {14,S} -6 *1 C u1 p0 c0 {2,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {2,S} {3,S} {4,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} -C:C(C)CC:C[CH2] +C6H11-18 multiplicity 2 -1 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {6,D} -4 *7 C u0 p0 c0 {1,S} {5,D} {13,S} -5 *5 C u0 p0 c0 {4,D} {7,S} {14,S} -6 C u0 p0 c0 {3,D} {17,S} {18,S} -7 *2 C u1 p0 c0 {5,S} {15,S} {16,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -C4H5-3 +C2H5O3-3 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,D} {8,S} {9,S} -3 *1 C u1 p0 c0 {1,S} {4,D} -4 C u0 p0 c0 {2,D} {3,D} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 *4 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {10,S} +3 *1 O u1 p2 c0 {1,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 *5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} -C4H5-2 +C2H5O3-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,D} {5,S} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *5 C u0 p0 c0 {1,D} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +1 *4 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {10,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} -C9H9-30 +C9H9-29 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} -3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} 4 C u0 p0 c0 {1,S} {8,D} {15,S} 5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 *2 C u0 p0 c0 {3,S} {9,D} {18,S} +6 *2 C u0 p0 c0 {2,S} {9,D} {18,S} 7 C u0 p0 c0 {5,D} {8,S} {16,S} 8 C u0 p0 c0 {4,D} {7,S} {17,S} -9 *1 C u1 p0 c0 {2,S} {6,D} +9 *1 C u1 p0 c0 {3,S} {6,D} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} @@ -4062,20 +3657,83 @@ multiplicity 2 17 H u0 p0 c0 {8,S} 18 *3 H u0 p0 c0 {6,S} -C9H9-31 +C9H9-28 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 *2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {18,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-27 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {7,S} {14,S} +4 C u0 p0 c0 {2,S} {8,D} {12,S} +5 C u0 p0 c0 {1,S} {9,D} {13,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {4,D} {9,S} {16,S} +9 C u0 p0 c0 {5,D} {8,S} {17,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} + +C9H9-26 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} -3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 *2 C u0 p0 c0 {3,S} {6,D} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {4,D} {8,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 *3 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-25 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} 4 C u0 p0 c0 {1,S} {8,D} {15,S} 5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 C u0 p0 c0 {3,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} 7 C u0 p0 c0 {5,D} {8,S} {16,S} 8 C u0 p0 c0 {4,D} {7,S} {17,S} -9 *1 C u1 p0 c0 {2,S} {6,D} +9 *1 C u1 p0 c0 {3,S} {6,D} 10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} @@ -4083,136 +3741,242 @@ multiplicity 2 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {6,S} -C9H9-32 +C9H9-24 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -4 C u0 p0 c0 {1,S} {8,D} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 *2 C u0 p0 c0 {3,S} {5,D} {15,S} -7 C u0 p0 c0 {3,S} {9,D} {16,S} -8 C u0 p0 c0 {4,D} {9,S} {18,S} -9 C u0 p0 c0 {7,D} {8,S} {17,S} +1 *6 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {15,S} +4 *2 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} +9 *1 C u1 p0 c0 {8,D} {18,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {5,S} -15 *3 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {8,S} +17 *3 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} -C4H5-6 +C9H9-23 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 *5 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 *2 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -CCCC[CH2] +C9H9-22 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 *2 C u0 p0 c0 {1,S} {9,D} {17,S} +9 *1 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C10H7 +C9H9-21 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {10,B} -3 C u0 p0 c0 {1,B} {8,B} {12,S} -4 C u0 p0 c0 {1,B} {7,B} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 C u0 p0 c0 {3,B} {9,B} {11,S} -9 *2 C u0 p0 c0 {8,B} {10,B} {17,S} -10 *1 C u1 p0 c0 {2,B} {9,B} -11 H u0 p0 c0 {8,S} +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 *2 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {9,S} - -C:C[CH]CC -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *2 C u1 p0 c0 {1,S} {4,S} {11,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C9H9 +C9H9-20 multiplicity 2 -1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 *2 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} 6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {17,S} -8 *2 C u0 p0 c0 {2,S} {9,D} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C:C([CH2])CCC:C +C4H5-8 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {6,D} -4 C u0 p0 c0 {2,S} {7,D} {12,S} -5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} -6 C u0 p0 c0 {3,D} {15,S} {16,S} -7 C u0 p0 c0 {4,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H5-3 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C4H5-2 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,D} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *5 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H5-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C4H5-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,D} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H5-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C10H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {8,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {3,B} {9,B} {11,S} +9 *2 C u0 p0 c0 {8,B} {10,B} {17,S} +10 *1 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {9,S} + +CCCCCCC[CH2]-2 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *8 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *7 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +5 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {6,S} {24,S} {25,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} CCCCCCC[CH2]-1 multiplicity 2 @@ -4274,614 +4038,710 @@ multiplicity 2 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -C7H9-21 +C5H5 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,S} {7,D} -4 *1 C u1 p0 c0 {1,S} {6,S} {12,S} -5 C u0 p0 c0 {3,S} {6,D} {13,S} -6 C u0 p0 c0 {4,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *1 C u1 p0 c0 {1,S} {4,D} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} -C7H9-20 +C5H7 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {5,S} {7,D} -4 C u0 p0 c0 {1,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 *1 C u1 p0 c0 {1,S} {4,D} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} -C7H9-22 +C5H9 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,S} {7,D} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C9H9-8 +C3H5O2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} -3 C u0 p0 c0 {1,B} {5,B} {10,S} -4 C u0 p0 c0 {1,B} {7,B} {13,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 *1 C u1 p0 c0 {2,S} {16,S} {17,S} -9 *2 C u0 p0 c0 {2,D} {15,S} {18,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 *3 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} -C5H5 +C4H9-5 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *1 C u1 p0 c0 {1,S} {4,D} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C4H9O2-8 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {2,S} -C4H5-8 +C4H9O2-9 multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *1 C u1 p0 c0 {1,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C9H9-4 +C6H11-16 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {14,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {15,S} -8 *2 C u0 p0 c0 {4,D} {9,S} {10,S} -9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} -10 *3 H u0 p0 c0 {8,S} +1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C9H9-5 +C4H9O2-4 multiplicity 2 -1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} -4 *2 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {16,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u1 p0 c0 {3,D} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +15 *3 H u0 p0 c0 {2,S} -C9H9-6 +C4H9O2-5 multiplicity 2 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} -3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} -4 C u0 p0 c0 {3,B} {5,B} {14,S} -5 C u0 p0 c0 {4,B} {6,B} {15,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 *2 C u0 p0 c0 {2,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {3,B} {7,B} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C9H9-7 +C4H9O2-6 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {16,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u1 p0 c0 {3,D} {18,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +15 *3 H u0 p0 c0 {2,S} -C4H5 +C4H9O2-7 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {8,S} -3 *4 C u0 p0 c0 {2,D} {4,D} -4 *1 C u1 p0 c0 {3,D} {9,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C8H7 +C4H9O2-2 multiplicity 2 -1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} -2 *2 C u0 p0 c0 {1,B} {6,B} {11,S} -3 C u0 p0 c0 {1,B} {4,B} {12,S} -4 C u0 p0 c0 {3,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {10,S} -6 C u0 p0 c0 {2,B} {5,B} {9,S} -7 *4 C u0 p0 c0 {1,S} {8,D} {14,S} -8 *1 C u1 p0 c0 {7,D} {15,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {5,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} +1 *4 O u0 p2 c0 {2,S} {6,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *1 C u1 p0 c0 {1,S} {3,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} -C9H9-2 +C4H9O2-3 multiplicity 2 -1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {9,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {17,S} -8 *2 C u0 p0 c0 {1,S} {9,D} {18,S} -9 *1 C u1 p0 c0 {2,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {8,S} -C9H9-3 +CH3O3 multiplicity 2 -1 *2 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {17,S} -8 C u0 p0 c0 {2,S} {9,D} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {4,S} {7,S} +2 *4 O u0 p2 c0 {3,S} {4,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} + +C6H11-11 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *4 C u0 p0 c0 {1,S} {6,D} {17,S} +6 *1 C u1 p0 c0 {4,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} -C7H9-6 +C6H13O2-4 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {21,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {8,S} {11,S} {12,S} +5 *7 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 *3 H u0 p0 c0 {2,S} -C7H9-7 +C4H9-2 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *3 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -C7H9-4 +CC:C[CH2] multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {2,S} {4,D} {14,S} -6 C u0 p0 c0 {1,S} {7,D} {13,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *4 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[CH2]C:CCC +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *5 C u0 p0 c0 {3,D} {5,S} {12,S} +5 *2 C u1 p0 c0 {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -C7H9-5 +C6H9-8 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} -8 *3 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 *1 C u1 p0 c0 {1,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C7H9-2 +C:C(C)CC[CH2] multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +1 *6 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *1 C u1 p0 c0 {2,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H9-3 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} -C7H9-3 +C6H9-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {6,D} {11,S} -4 *1 C u1 p0 c0 {2,S} {6,S} {12,S} -5 C u0 p0 c0 {1,S} {7,D} {13,S} -6 C u0 p0 c0 {3,D} {4,S} {14,S} -7 C u0 p0 c0 {5,D} {15,S} {16,S} +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} + +C6H9-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} -C7H7-4 +C6H9-6 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 *4 C u0 p0 c0 {1,S} {7,D} {12,S} -7 *2 C u0 p0 c0 {6,D} {13,S} {14,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -C7H7-5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 *2 C u0 p0 c0 {1,S} {7,D} {13,S} -7 *1 C u1 p0 c0 {6,D} {14,S} -8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 *3 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} -C7H7-6 +C6H9-5 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 *2 C u0 p0 c0 {7,D} {13,S} {14,S} -7 *1 C u1 p0 c0 {1,S} {6,D} +1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} -C7H7-7 +C6H9-4 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 *2 C u0 p0 c0 {1,S} {7,D} {12,S} -7 C u0 p0 c0 {6,D} {13,S} {14,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} -C6H7-10 +C2H5O4-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {6,D} -3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {10,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {5,S} +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 *2 O u0 p2 c0 {1,S} {10,S} +4 O u0 p2 c0 {2,S} {11,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 *1 C u1 p0 c0 {2,S} {5,S} {9,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -C7H7-2 +C:C([CH2])CC multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} -4 C u0 p0 c0 {1,S} {6,D} {11,S} -5 C u0 p0 c0 {3,S} {7,D} {12,S} -6 C u0 p0 c0 {4,D} {7,S} {14,S} -7 C u0 p0 c0 {5,D} {6,S} {13,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *2 C u1 p0 c0 {3,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C7H7-3 +C4H9O3-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 *4 C u0 p0 c0 {1,S} {7,D} {13,S} -7 *1 C u1 p0 c0 {6,D} {14,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {7,S} {15,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +5 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 *3 H u0 p0 c0 {3,S} -[CH2]CC +C6H13O2-6 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *2 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 *5 O u0 p2 c0 {2,S} {6,S} +2 *2 O u0 p2 c0 {1,S} {21,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *4 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} +6 *8 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +7 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} +8 *1 C u1 p0 c0 {5,S} {7,S} {20,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 *3 H u0 p0 c0 {2,S} + +CH3OS +multiplicity 2 +1 *2 S u0 p2 c0 {3,S} {6,S} +2 *1 O u1 p2 c0 {3,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} + +C7H7-14 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 *2 C u0 p0 c0 {4,D} {6,S} {11,S} +6 *4 C u0 p0 c0 {5,S} {7,D} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C7H7-12 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,D} {6,S} +2 *1 C u1 p0 c0 {1,S} {4,S} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {3,S} {4,D} {11,S} +6 *5 C u0 p0 c0 {1,S} {7,D} {12,S} +7 *2 C u0 p0 c0 {6,D} {13,S} {14,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -C:C(C)[CH]C:C +C7H7-13 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {5,D} -3 *2 C u1 p0 c0 {2,S} {4,S} {10,S} -4 C u0 p0 c0 {3,S} {6,D} {11,S} -5 C u0 p0 c0 {2,D} {12,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {11,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {12,S} +5 *4 C u0 p0 c0 {3,D} {7,S} {13,S} +6 C u0 p0 c0 {4,S} {7,D} {14,S} +7 *1 C u1 p0 c0 {5,S} {6,D} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -[CH2]C:CC +C7H7-10 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {8,S} -3 *5 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *2 C u1 p0 c0 {3,S} {10,S} {11,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 *2 C u0 p0 c0 {1,B} {6,B} {8,S} +4 C u0 p0 c0 {2,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -C9H11-10 +C7H7-11 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {17,S} -5 *2 C u0 p0 c0 {3,B} {8,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {16,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {18,S} -9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 *3 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {13,S} +7 *1 C u1 p0 c0 {6,D} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} -C3H3O2 +C2H5O3-4 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *6 C u0 p0 c0 {1,S} {5,D} {6,S} -4 *2 C u0 p0 c0 {5,D} {7,S} {8,S} -5 *5 C u0 p0 c0 {3,D} {4,D} -6 H u0 p0 c0 {3,S} -7 *3 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {10,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} -C10H9-29 +C6H13 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,S} {8,B} -3 C u0 p0 c0 {2,B} {6,S} {7,B} -4 *1 C u1 p0 c0 {1,S} {2,S} {14,S} -5 C u0 p0 c0 {1,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {19,S} -7 C u0 p0 c0 {3,B} {9,B} {15,S} -8 C u0 p0 c0 {2,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {16,S} -10 C u0 p0 c0 {8,B} {9,B} {17,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {3,S} {18,S} {19,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} -C:CCCC[CH2] +C6H11 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {6,D} {13,S} -5 *1 C u1 p0 c0 {3,S} {14,S} {15,S} -6 C u0 p0 c0 {4,D} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} @@ -4899,1003 +4759,1087 @@ multiplicity 2 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -C3H7-2 +C3H5 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} -4 *3 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} -C4H9 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} - -C4H9-2 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} - -C5H11 +C:C(C)C:C[CH2] multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *6 C u0 p0 c0 {2,S} {4,D} {10,S} +4 *5 C u0 p0 c0 {3,D} {6,S} {11,S} +5 C u0 p0 c0 {2,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {4,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} - -C5H11-2 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {16,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -C6H13 +C7H13-14 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {3,S} {18,S} {19,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {5,S} {6,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} -C6H13-2 +C7H13-15 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 *3 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} -C6H13-3 +C7H13-16 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 *2 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {19,S} -7 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H13-17 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {3,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 *3 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 *3 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} - -C3H7O -multiplicity 2 -1 *1 O u1 p2 c0 {3,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C3H7O-2 +C:C(C)[CH2] multiplicity 2 -1 *2 O u0 p2 c0 {3,S} {11,S} -2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} -C4H9O +C4H7-9 multiplicity 2 -1 *1 O u1 p2 c0 {4,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -4 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 *3 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -C4H9O-2 +C4H7-8 multiplicity 2 -1 *2 O u0 p2 c0 {3,S} {14,S} -2 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {13,S} -6 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H7-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *4 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 *3 H u0 p0 c0 {1,S} -C5H11O +C4H7-6 multiplicity 2 -1 *1 O u1 p2 c0 {6,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} -3 *5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} -6 *4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *1 C u1 p0 c0 {2,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} -C5H11O-2 +C4H7-5 multiplicity 2 -1 *2 O u0 p2 c0 {3,S} {17,S} -2 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -7 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {4,D} {9,S} +4 *2 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 *3 H u0 p0 c0 {1,S} -C4H9O-3 +C4H7-4 multiplicity 2 -1 *1 O u1 p2 c0 {4,S} -2 *5 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 *6 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 *4 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -5 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -6 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *1 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} -C4H9O-4 +C4H7-3 multiplicity 2 -1 *2 O u0 p2 c0 {4,S} {14,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 *3 H u0 p0 c0 {1,S} - -C5H11O-3 -multiplicity 2 -1 *1 O u1 p2 c0 {6,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} -3 *6 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -4 *2 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -6 *4 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -7 H u0 p0 c0 {4,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -C5H11O-4 +CCCCC[CH2]-2 multiplicity 2 -1 *2 O u0 p2 c0 {4,S} {17,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} -4 *5 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {16,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 *3 H u0 p0 c0 {1,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {4,S} {18,S} {19,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} -C6H13O +CCCCC[CH2]-1 multiplicity 2 -1 *1 O u1 p2 c0 {7,S} -2 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} -5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} -7 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {4,S} {18,S} {19,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -C6H13O-2 +C7H13-11 multiplicity 2 -1 *2 O u0 p2 c0 {4,S} {20,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} -4 *5 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} -20 *3 H u0 p0 c0 {1,S} +20 H u0 p0 c0 {6,S} -C5H11O-5 +C4H9O3-3 multiplicity 2 -1 *1 O u1 p2 c0 {6,S} -2 *7 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -3 *6 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -5 *2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -6 *4 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 *3 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +1 O u0 p2 c0 {4,S} {16,S} +2 *4 O u0 p2 c0 {3,S} {6,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} -C5H11O-6 +C4H9O3-2 multiplicity 2 -1 *2 O u0 p2 c0 {5,S} {17,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} -3 *7 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -5 *5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -6 *1 C u1 p0 c0 {4,S} {15,S} {16,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,S} {15,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {4,S} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 *3 H u0 p0 c0 {3,S} + +C4H9O3-5 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {16,S} +3 *1 O u1 p2 c0 {1,S} +4 *6 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {2,S} + +C7H13-12 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C4H9O3-7 +multiplicity 2 +1 O u0 p2 c0 {7,S} {16,S} +2 *4 O u0 p2 c0 {3,S} {6,S} +3 *1 O u1 p2 c0 {2,S} +4 *7 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 *5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 *6 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +7 *2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 *3 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} -C6H13O-3 +C4H9O3-6 multiplicity 2 -1 *1 O u1 p2 c0 {6,S} -2 *7 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -6 *4 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -8 *3 H u0 p0 c0 {5,S} +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {7,S} {15,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 *6 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {14,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 *3 H u0 p0 c0 {3,S} + +C4H9O3-8 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {7,S} {15,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} +6 *7 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {2,S} +16 *3 H u0 p0 c0 {3,S} + +C6H13O2-2 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {21,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 *1 C u1 p0 c0 {3,S} {6,S} {7,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} +21 *3 H u0 p0 c0 {2,S} -C6H13O-4 -multiplicity 2 -1 *2 O u0 p2 c0 {5,S} {20,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -3 *7 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -5 *5 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -6 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {4,S} {6,S} {19,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 *3 H u0 p0 c0 {1,S} - -C7H15O +C7H13-13 multiplicity 2 -1 *1 O u1 p2 c0 {8,S} -2 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {4,S} {8,S} {10,S} {11,S} +1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} 6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} -8 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} +7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -C7H15O-2 +C6H13-5 multiplicity 2 -1 *2 O u0 p2 c0 {5,S} {23,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -3 *7 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} -5 *5 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -6 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -8 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 *3 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} -C6H13O-5 +CH3S2-2 multiplicity 2 -1 *1 O u1 p2 c0 {6,S} -2 *8 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -3 *7 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -5 *5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -6 *4 C u0 p0 c0 {1,S} {4,S} {19,S} {20,S} -7 *2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +1 *4 S u0 p2 c0 {2,S} {3,S} +2 *1 S u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {3,S} + +C10H9-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {3,B} {10,S} +2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {8,S} {9,D} {16,S} +8 C u0 p0 c0 {7,S} {10,D} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,S} {8,D} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C6H13O-6 +C10H9-10 multiplicity 2 -1 *2 O u0 p2 c0 {6,S} {20,S} -2 *7 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *8 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} -6 *5 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -7 *1 C u1 p0 c0 {5,S} {18,S} {19,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,B} {7,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {3,B} {10,B} {15,S} +7 C u0 p0 c0 {3,S} {8,D} {19,S} +8 *2 C u0 p0 c0 {4,S} {7,D} {14,S} +9 C u0 p0 c0 {5,B} {10,B} {17,S} +10 C u0 p0 c0 {6,B} {9,B} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {7,S} -20 *3 H u0 p0 c0 {1,S} -C7H15O-3 +C10H9-13 multiplicity 2 -1 *1 O u1 p2 c0 {8,S} -2 *8 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -3 *7 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} -5 *2 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -6 *6 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} -7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} -8 *4 C u0 p0 c0 {1,S} {6,S} {22,S} {23,S} -9 *3 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,B} {3,B} {10,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *5 C u0 p0 c0 {8,S} {9,D} {16,S} +8 *4 C u0 p0 c0 {7,S} {10,D} {17,S} +9 *2 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,S} {8,D} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C7H15O-4 +C10H9-12 multiplicity 2 -1 *2 O u0 p2 c0 {6,S} {23,S} -2 *7 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -3 *6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -4 *8 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -5 *4 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} -6 *5 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} -7 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {5,S} {7,S} {22,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {12,S} +7 C u0 p0 c0 {5,S} {9,D} {15,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 *3 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C8H17O +C10H9-15 multiplicity 2 -1 *1 O u1 p2 c0 {9,S} -2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *8 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *6 C u0 p0 c0 {5,S} {9,S} {11,S} {12,S} -7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} -8 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} -9 *4 C u0 p0 c0 {1,S} {6,S} {25,S} {26,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} - -C8H17O-2 -multiplicity 2 -1 *2 O u0 p2 c0 {6,S} {26,S} -2 *7 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} -3 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -4 *8 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {3,S} {9,S} {16,S} {17,S} -6 *5 C u0 p0 c0 {1,S} {4,S} {18,S} {19,S} -7 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} -8 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} -9 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 *3 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C4H9-3 +C10H9-14 multiplicity 2 -1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {17,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *5 C u0 p0 c0 {4,D} {9,S} {16,S} +9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 *3 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C4H9-4 +C10H9-17 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {1,S} {12,S} {13,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {13,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {11,S} +7 *2 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} - -C5H11-3 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 *1 C u1 p0 c0 {1,S} {4,S} {16,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C5H11-4 +C10H9-16 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {10,S} {17,S} +9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C3H5 +C10H9-19 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 *1 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,B} {7,B} +4 C u0 p0 c0 {3,B} {6,S} {8,B} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} -C3H5-2 +C10H9-18 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 *3 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {13,S} +3 *2 C u0 p0 c0 {1,B} {7,B} {15,S} +4 *6 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {3,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C5H7 +C3H7O3-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {9,S} {10,S} -4 C u0 p0 c0 {5,D} {11,S} {12,S} -5 *1 C u1 p0 c0 {1,S} {4,D} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {12,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} -C5H7-2 +S1C4 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {7,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 C u0 p0 c0 {3,D} {11,S} {12,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {2,S} +1 *1 O u1 p2 c0 {6,S} +2 O u0 p2 c0 {6,D} +3 *5 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *6 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {2,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -C6H9-7 +C3H7O3-6 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,D} {11,S} -4 *2 C u0 p0 c0 {2,S} {6,D} {10,S} -5 C u0 p0 c0 {3,D} {12,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {6,S} {12,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} -C6H9-8 +C8H17O-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {3,D} {12,S} {13,S} -5 C u0 p0 c0 {6,D} {14,S} {15,S} -6 *1 C u1 p0 c0 {1,S} {5,D} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C4H7 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +1 *2 O u0 p2 c0 {6,S} {26,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 *8 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {9,S} {16,S} {17,S} +6 *5 C u0 p0 c0 {1,S} {4,S} {18,S} {19,S} +7 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} +8 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} +9 *1 C u1 p0 c0 {5,S} {7,S} {8,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 *3 H u0 p0 c0 {1,S} -C5H9 +C5H11O-8 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {11,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 *5 O u0 p2 c0 {4,S} {5,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 *7 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C5H9-2 +C3H7O3-2 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {6,S} {12,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} -C6H11 +C3H7O3-3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {5,S} {14,S} -5 C u0 p0 c0 {4,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,S} {13,S} +3 *1 O u1 p2 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} -C6H11-2 +C3H7O4-3 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {1,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,S} {6,S} +2 *4 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {14,S} +4 *1 O u1 p2 c0 {2,S} +5 *5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -C5H9-3 +C3H7O4-2 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {7,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 O u0 p2 c0 {2,S} {14,S} +5 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +6 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {6,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} -C5H9-4 +C3H7O4-6 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {7,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 O u0 p2 c0 {2,S} {14,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} -C6H11-3 +C3H7O4-5 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {5,S} -5 C u0 p0 c0 {4,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {3,S} {6,S} +2 *4 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {14,S} +4 *1 O u1 p2 c0 {2,S} +5 *5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +7 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -C6H11-4 +C3H7O4-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {14,S} -5 C u0 p0 c0 {1,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {7,S} +3 *2 O u0 p2 c0 {1,S} {13,S} +4 O u0 p2 c0 {2,S} {14,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {12,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -C7H13 +C4H9O4-6 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {8,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +C4H9O4-7 +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 *4 O u0 p2 c0 {4,S} {8,S} +3 O u0 p2 c0 {1,S} {17,S} +4 *1 O u1 p2 c0 {2,S} +5 *7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *2 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +8 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +C4H9O4-4 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 *6 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {8,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 *1 C u1 p0 c0 {2,S} {6,S} {15,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +C4H9O4-5 +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {7,S} +3 O u0 p2 c0 {1,S} {17,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 *6 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +C4H9O4-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +C4H9O4-3 +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 *4 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {17,S} +4 *1 O u1 p2 c0 {2,S} +5 *6 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +C7H13-21 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} 3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -5 *1 C u1 p0 c0 {1,S} {4,S} {6,S} -6 C u0 p0 c0 {5,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {7,S} {18,S} +6 *5 C u0 p0 c0 {2,S} {7,D} {19,S} +7 *4 C u0 p0 c0 {5,S} {6,D} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} @@ -5903,23 +5847,63 @@ multiplicity 2 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} -C7H13-2 +C5H11O-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -6 C u0 p0 c0 {1,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *2 O u0 p2 c0 {4,S} {17,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 *3 H u0 p0 c0 {1,S} + +C4H9O4-8 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 *2 O u0 p2 c0 {1,S} {16,S} +4 O u0 p2 c0 {2,S} {17,S} +5 *6 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {8,S} {11,S} {12,S} +7 *7 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +8 *1 C u1 p0 c0 {2,S} {6,S} {15,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} + +C7H13-20 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *5 C u0 p0 c0 {2,S} {7,D} {19,S} +6 *1 C u1 p0 c0 {4,S} {7,S} {18,S} +7 *4 C u0 p0 c0 {5,D} {6,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} @@ -5927,349 +5911,149 @@ multiplicity 2 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} 20 H u0 p0 c0 {7,S} -C3H5-3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *1 C u1 p0 c0 {2,D} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} - -C3H5-4 +C8H15-3 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 *1 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -C4H7-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} - -C4H7-3 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {1,S} {10,S} {11,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C5H9-5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -6 *3 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -C5H9-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {1,S} {4,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} - -C6H11-5 -multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} - -C6H11-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} - -C5H9-7 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C5H9-8 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 *2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 *3 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -C6H11-7 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 *1 C u1 p0 c0 {1,S} {5,S} {17,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} - -C6H11-8 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {5,S} {6,S} {9,S} {14,S} -5 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} +2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +9 *3 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} -C7H13-3 +C8H15-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +9 *3 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} -C7H13-4 +C8H15-5 multiplicity 2 -1 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {3,S} {8,S} {19,S} {20,S} +7 C u0 p0 c0 {3,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} -C6H11-9 +C8H15-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -5 *2 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {3,S} {4,S} {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 *3 H u0 p0 c0 {5,S} - -C6H11-10 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} 3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} +4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {5,S} {6,S} {7,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C7H13-5 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -7 *1 C u1 p0 c0 {1,S} {6,S} {20,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} -C7H13-6 +C8H15-7 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} -5 *2 C u0 p0 c0 {6,S} {7,S} {12,S} {17,S} -6 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {4,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} +17 *3 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} 20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C8H15 +C8H15-6 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} +7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +8 *1 C u1 p0 c0 {6,S} {7,S} {23,S} 9 *3 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} @@ -6281,577 +6065,604 @@ multiplicity 2 17 H u0 p0 c0 {3,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} 21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} -C8H15-2 +C6H13O-7 multiplicity 2 -1 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {8,S} {16,S} {17,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +1 *4 O u0 p2 c0 {2,S} {7,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +3 *7 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 *2 C u0 p0 c0 {4,S} {13,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {1,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C5H11-5 +C3H7O-11 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {2,S} {15,S} {16,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C6H13O3-2 +multiplicity 2 +1 *5 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {9,S} {21,S} +3 *2 O u0 p2 c0 {1,S} {22,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 *7 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {4,S} {9,S} {14,S} {15,S} +7 *8 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +8 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} +9 *1 C u1 p0 c0 {2,S} {6,S} {8,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {2,S} +22 *3 H u0 p0 c0 {3,S} + +C:C([CH2])C +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C3H3O2-2 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {7,S} +3 *6 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *4 C u0 p0 c0 {3,D} {5,D} +5 *1 C u1 p0 c0 {4,D} {8,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} + +C5H11S-2 +multiplicity 2 +1 *4 S u0 p2 c0 {3,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {1,S} {5,S} {17,S} +7 *3 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} -C5H11-6 +C5H11S-3 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} +1 S u0 p2 c0 {4,S} {17,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {1,S} -C6H13-4 +[CH2]CCC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -6 *1 C u1 p0 c0 {2,S} {5,S} {19,S} -7 *3 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -C6H13-5 +C:C[CH]CCCCC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *1 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +6 *2 C u1 p0 c0 {4,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {22,S} {23,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} +17 *3 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C3H5-5 +C3H7O3-5 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *1 C u1 p0 c0 {2,D} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {5,S} {13,S} +2 *4 O u0 p2 c0 {3,S} {6,S} +3 *1 O u1 p2 c0 {2,S} +4 *5 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} -C3H5-6 +C:C([CH2])CCC multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {6,D} +5 *2 C u1 p0 c0 {4,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C4H7-4 +C9H17 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {4,D} {10,S} -4 *1 C u1 p0 c0 {3,D} {11,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +9 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} -C4H7-5 +C9H11 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {4,D} {9,S} -4 *2 C u0 p0 c0 {3,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} -C5H9-9 +C6H11-3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 *1 C u1 p0 c0 {4,D} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C5H9-10 +C6H11-2 multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} -4 *4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 *2 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 *3 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C4H7-6 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {4,D} {11,S} -4 *1 C u1 p0 c0 {2,S} {3,D} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} - -C4H7-7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 *4 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C5H9-11 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -4 *4 C u0 p0 c0 {1,S} {5,D} {14,S} -5 *1 C u1 p0 c0 {3,S} {4,D} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C5H9-12 +C6H11-7 multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {5,S} {13,S} -4 *2 C u0 p0 c0 {2,S} {5,D} {12,S} -5 *4 C u0 p0 c0 {3,S} {4,D} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {1,S} {5,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} -C6H11-11 +C6H11-6 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -5 *4 C u0 p0 c0 {1,S} {6,D} {17,S} -6 *1 C u1 p0 c0 {4,S} {5,D} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {1,S} {4,S} {5,S} 7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} -C6H11-12 -multiplicity 2 -1 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {6,S} -5 *2 C u0 p0 c0 {3,S} {6,D} {16,S} -6 *4 C u0 p0 c0 {4,S} {5,D} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 *3 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} - -C4H7-8 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,D} {10,S} {11,S} -4 *1 C u1 p0 c0 {1,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} - -C4H7-9 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C5H9-13 +C6H11-5 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {5,D} {13,S} {14,S} -5 *1 C u1 p0 c0 {2,S} {4,D} -6 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {1,S} {2,S} {3,S} 7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} -C5H9-14 +C2H3O3-2 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} -4 *2 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 *3 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {8,S} +3 O u0 p2 c0 {4,D} +4 *4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {2,S} -C6H11-13 +C6H11-9 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,D} {16,S} {17,S} -6 *1 C u1 p0 c0 {2,S} {5,D} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {3,S} {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +17 *3 H u0 p0 c0 {5,S} -C6H11-14 +C6H11-8 multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 *2 C u0 p0 c0 {1,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {5,S} {6,S} {9,S} {14,S} +5 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {2,S} {3,S} {4,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 *3 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} -C5H9-15 +C7H9-14 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {5,D} -4 *1 C u1 p0 c0 {3,S} {11,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C5H9-16 +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-15 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {5,D} -4 *1 C u1 p0 c0 {2,S} {3,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {1,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C6H11-15 +C7H9-16 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {6,D} -5 *1 C u1 p0 c0 {4,S} {14,S} {15,S} -6 C u0 p0 c0 {4,D} {16,S} {17,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {15,S} +7 C u0 p0 c0 {2,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C6H11-16 +C7H9-17 multiplicity 2 -1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} -5 *4 C u0 p0 c0 {3,S} {4,S} {6,D} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 *3 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {5,S} {15,S} +7 C u0 p0 c0 {4,S} {5,D} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C7H13-7 +C7H9-10 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {1,S} {6,S} {7,D} -6 *1 C u1 p0 c0 {4,S} {5,S} {18,S} -7 C u0 p0 c0 {5,D} {19,S} {20,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {3,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} 8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C7H13-8 +C7H9-11 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -5 *1 C u1 p0 c0 {3,S} {4,S} {6,S} -6 *4 C u0 p0 c0 {1,S} {5,S} {7,D} -7 C u0 p0 c0 {6,D} {19,S} {20,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} 8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C5H9-17 +C7H9-12 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {11,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {8,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C6H11-17 +C7H9-13 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {2,S} {5,S} {14,S} -5 C u0 p0 c0 {4,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 *3 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C6H11-22 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C6H11-18 +C6H11-23 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {14,S} -5 C u0 p0 c0 {2,S} {6,D} {15,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {2,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} 6 C u0 p0 c0 {5,D} {16,S} {17,S} -7 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 *3 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} @@ -6859,107 +6670,7 @@ multiplicity 2 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C7H13-9 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {2,S} {6,S} {17,S} -6 C u0 p0 c0 {5,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C7H13-10 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -6 C u0 p0 c0 {2,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C5H9-18 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 *3 H u0 p0 c0 {4,S} - -C5H9-19 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C6H11-19 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} - -C6H11-20 +C6H11-20 multiplicity 2 1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} 2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} @@ -6979,52 +6690,6 @@ multiplicity 2 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -C7H13-11 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} - -C7H13-12 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {4,S} {5,S} {6,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} - C6H11-21 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} @@ -7045,344 +6710,317 @@ multiplicity 2 16 *3 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} -C6H11-22 +C7H9-18 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -5 *4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {4,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-19 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *1 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C7H13-13 +C4H9O-9 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} -6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +1 *1 O u1 p2 c0 {5,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *4 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C7H13-14 +C4H9O-8 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -5 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} -6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -7 *1 C u1 p0 c0 {5,S} {6,S} {20,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} +1 *2 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {2,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 *3 H u0 p0 c0 {1,S} -C8H15-3 +C4H7O multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} -2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} -5 C u0 p0 c0 {2,S} {8,S} {16,S} {17,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {3,S} {4,S} {5,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 *1 O u1 p2 c0 {5,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *4 C u0 p0 c0 {1,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C4H9O-3 +multiplicity 2 +1 *1 O u1 p2 c0 {4,S} +2 *5 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -C8H15-4 +C4H9O-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} -6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {5,S} {6,S} {7,S} -9 *3 H u0 p0 c0 {1,S} +1 *2 O u0 p2 c0 {3,S} {14,S} +2 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 *3 H u0 p0 c0 {1,S} -C7H13-15 +C4H9O-7 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} -6 *2 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {3,S} {4,S} {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 *1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 *3 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -C7H13-16 +C4H9O-6 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -6 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {4,S} {14,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C8H15-5 +C4H9O-5 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *2 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {8,S} {15,S} {16,S} -5 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} -6 *4 C u0 p0 c0 {3,S} {8,S} {19,S} {20,S} -7 C u0 p0 c0 {3,S} {21,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {4,S} {5,S} {6,S} -9 *3 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} +1 O u0 p2 c0 {5,S} {14,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C8H15-6 +C4H9O-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -3 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -4 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -6 *4 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} -7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -8 *1 C u1 p0 c0 {6,S} {7,S} {23,S} -9 *3 H u0 p0 c0 {1,S} +1 *2 O u0 p2 c0 {4,S} {14,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} - -C9H17 -multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {10,S} -2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} -5 C u0 p0 c0 {3,S} {9,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {9,S} {19,S} {20,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} -9 *1 C u1 p0 c0 {4,S} {5,S} {6,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} +14 *3 H u0 p0 c0 {1,S} -C9H17-2 +C8H7 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} -4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -6 *4 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} -7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} -9 *1 C u1 p0 c0 {6,S} {7,S} {8,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {2,B} {5,B} {9,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {14,S} +8 *1 C u1 p0 c0 {7,D} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} -CH3O2 +C9H9-30 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *3 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 *2 C u0 p0 c0 {3,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {6,S} -CH3O2-2 +C9H9-31 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {6,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {3,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {6,D} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} -C2H5O2 +C9H9-32 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 *3 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} -C2H5O2-2 +CCCC[CH2] multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {9,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 *3 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C3H7O2 +C3H7O2-9 multiplicity 2 1 *4 O u0 p2 c0 {2,S} {4,S} 2 *1 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} -C3H7O2-2 +C3H7O2-8 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {5,S} +1 *5 O u0 p2 c0 {2,S} {3,S} 2 *2 O u0 p2 c0 {1,S} {12,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +5 *1 C u1 p0 c0 {3,S} {4,S} {11,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} @@ -7391,95 +7029,143 @@ multiplicity 2 11 H u0 p0 c0 {5,S} 12 *3 H u0 p0 c0 {2,S} -C4H9O2 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C4H9O2-2 +C9H9-8 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {6,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 *1 C u1 p0 c0 {1,S} {3,S} {14,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *1 C u1 p0 c0 {2,S} {16,S} {17,S} +9 *2 C u0 p0 c0 {2,D} {15,S} {18,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C5H11O2 +C9H9-9 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {2,S} {8,D} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} -C5H11O2-2 +C9H9-4 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {7,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -7 *1 C u1 p0 c0 {1,S} {3,S} {17,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 *2 C u0 p0 c0 {4,D} {9,S} {10,S} +9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} +4 *2 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {3,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C3H7O2-3 +C9H9-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} +4 C u0 p0 c0 {3,B} {5,B} {14,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 *2 C u0 p0 c0 {2,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {3,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-7 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {3,D} {18,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C3H7O2-5 multiplicity 2 1 *4 O u0 p2 c0 {2,S} {3,S} 2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} 5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} @@ -7499,1866 +7185,2319 @@ multiplicity 2 11 H u0 p0 c0 {4,S} 12 *3 H u0 p0 c0 {2,S} -C2H5O2-3 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *3 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} - -C2H5O2-4 -multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *1 C u1 p0 c0 {3,S} {7,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 *3 H u0 p0 c0 {2,S} - -C3H7O2-5 +C9H9-2 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 *3 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *2 C u0 p0 c0 {1,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {8,S} -C3H7O2-6 +C9H9-3 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 *1 C u1 p0 c0 {3,S} {10,S} {11,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} -C4H9O2-3 +C9H17-2 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} -9 *3 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +6 *4 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *1 C u1 p0 c0 {6,S} {7,S} {8,S} +10 *3 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} -C4H9O2-4 +C2H5O multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 *1 C u1 p0 c0 {3,S} {13,S} {14,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {2,S} +1 *2 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {1,S} -C3H7O2-7 +C6H13O multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 *3 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} +1 *1 O u1 p2 c0 {7,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} -C3H7O2-8 +C:C[CH]C multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} -5 *1 C u1 p0 c0 {3,S} {4,S} {11,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} -C4H9O2-5 +C10H9-29 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} -4 *2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 *3 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,S} {8,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {2,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} -C4H9O2-6 +C6H13S multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {14,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *5 S u0 p2 c0 {3,S} {4,S} +2 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {2,S} {6,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} -C5H11O2-3 +C5H11O3-2 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {4,S} -9 *3 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {8,S} {18,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 *6 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {2,S} +19 *3 H u0 p0 c0 {3,S} -C5H11O2-4 +C5H11O3-3 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -7 *1 C u1 p0 c0 {3,S} {6,S} {17,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {4,S} {19,S} +2 *4 O u0 p2 c0 {3,S} {7,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 *6 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +8 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {1,S} -C4H9O2-7 +C5H11O3-6 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {8,S} {18,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 *7 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 *4 C u0 p0 c0 {4,S} {8,S} {13,S} {14,S} +7 *8 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +8 *1 C u1 p0 c0 {2,S} {6,S} {17,S} +9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {2,S} +19 *3 H u0 p0 c0 {3,S} -C4H9O2-8 +C5H11O3-4 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -6 *1 C u1 p0 c0 {3,S} {4,S} {5,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {8,S} {18,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +5 *4 C u0 p0 c0 {4,S} {8,S} {11,S} {12,S} +6 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +7 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {2,S} +19 *3 H u0 p0 c0 {3,S} -C5H11O2-5 +C5H11O3-5 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +1 O u0 p2 c0 {8,S} {19,S} +2 *4 O u0 p2 c0 {3,S} {7,S} +3 *1 O u1 p2 c0 {2,S} +4 *8 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +5 *7 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +6 *5 C u0 p0 c0 {4,S} {8,S} {11,S} {12,S} +7 *6 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +8 *2 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {1,S} -C5H11O2-6 +C2H5O3 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 *3 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {4,S} {10,S} +2 *4 O u0 p2 c0 {3,S} {4,S} +3 *1 O u1 p2 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} -C6H13O2 +C2H5O2 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -8 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -9 *3 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 *3 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C6H13O2-2 +C8H17O multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {21,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} -4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -8 *1 C u1 p0 c0 {3,S} {6,S} {7,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +1 *1 O u1 p2 c0 {9,S} +2 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *8 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *6 C u0 p0 c0 {5,S} {9,S} {11,S} {12,S} +7 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +9 *4 C u0 p0 c0 {1,S} {6,S} {25,S} {26,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} -21 *3 H u0 p0 c0 {2,S} - -C3H7O2-9 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 *3 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} -C3H7O2-10 +C2H5O4 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {12,S} -3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 *1 C u1 p0 c0 {3,S} {10,S} {11,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {11,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} -C4H9O2-9 +C10H9-28 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} -4 *5 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 *3 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 *4 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,B} {5,S} {7,B} +5 C u0 p0 c0 {3,D} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 *1 C u1 p0 c0 {3,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C4H9O2-10 +S2C4b multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} -4 *4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +1 *2 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,D} +3 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 *6 C u0 p0 c0 {2,D} {3,S} {4,S} +6 *1 C u1 p0 c0 {3,S} {11,S} {12,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {1,S} -C5H11O2-7 +CC[CH]CC multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -7 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {7,S} -12 *3 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +C7H13-18 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {17,S} +6 C u0 p0 c0 {3,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C5H11O2-8 +C7H13-19 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 *1 C u1 p0 c0 {4,S} {16,S} {17,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {3,S} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C4H9O2-11 +C:C[CH]C:CC multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 *3 H u0 p0 c0 {5,S} +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *5 C u0 p0 c0 {2,D} {4,S} {13,S} +4 *2 C u1 p0 c0 {3,S} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -C4H9O2-12 +C10H9-20 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 *1 C u1 p0 c0 {3,S} {13,S} {14,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C5H11O2-9 +C10H9-21 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 *3 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 *2 C u0 p0 c0 {2,S} {10,D} {16,S} +9 C u0 p0 c0 {7,D} {17,S} {18,S} +10 *1 C u1 p0 c0 {8,D} {19,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C5H11O2-10 +C10H9-22 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 *1 C u1 p0 c0 {3,S} {16,S} {17,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C4H9O2-13 +C10H9-23 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {5,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -4 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 *6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -7 H u0 p0 c0 {4,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {10,D} +5 C u0 p0 c0 {1,S} {3,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {19,S} +7 C u0 p0 c0 {4,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {18,S} +10 *1 C u1 p0 c0 {2,S} {4,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} -C4H9O2-14 +C10H9-24 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {14,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {6,D} {8,S} +4 C u0 p0 c0 {1,S} {2,D} {14,S} +5 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +6 *2 C u0 p0 c0 {3,D} {5,S} {15,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 C u0 p0 c0 {3,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {10,S} {17,S} +10 C u0 p0 c0 {7,D} {9,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} -C5H11O2-11 +C10H9-25 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *6 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *2 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {3,S} -9 *3 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {6,D} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {2,S} {4,D} {19,S} +6 C u0 p0 c0 {2,S} {3,D} {14,S} +7 C u0 p0 c0 {4,S} {9,D} {15,S} +8 C u0 p0 c0 {3,S} {10,D} {18,S} +9 C u0 p0 c0 {7,D} {10,S} {16,S} +10 C u0 p0 c0 {8,D} {9,S} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} -C5H11O2-12 +C10H9-26 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} -4 *4 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -7 *1 C u1 p0 c0 {4,S} {6,S} {17,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {2,D} {12,S} +6 C u0 p0 c0 {3,S} {8,D} {14,S} +7 C u0 p0 c0 {2,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} 17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C5H11O2-13 +C10H9-27 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {5,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -5 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {4,B} {6,S} {8,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *1 C u1 p0 c0 {2,S} {4,S} {19,S} +6 C u0 p0 c0 {2,D} {3,S} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {3,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} -C5H11O2-14 +C2H3O3 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *4 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -4 *6 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -5 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +1 *4 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 *1 O u1 p2 c0 {1,S} +4 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 *5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C6H13-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *1 C u1 p0 c0 {2,S} {5,S} {19,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} + +C6H13-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {19,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} + +C6H13-2 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} + +C5H11O-6 +multiplicity 2 +1 *2 O u0 p2 c0 {5,S} {17,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 *5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 *1 C u1 p0 c0 {4,S} {15,S} {16,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 *3 H u0 p0 c0 {2,S} +17 *3 H u0 p0 c0 {1,S} -C4H9O2-15 +C5H11O-7 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {5,S} -2 *1 O u1 p2 c0 {1,S} -3 *7 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -4 *5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 *6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -6 *2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {6,S} - -C4H9O2-16 -multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {5,S} -2 *2 O u0 p2 c0 {1,S} {15,S} -3 *6 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -4 *4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -5 *7 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -6 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {2,S} +1 *4 O u0 p2 c0 {4,S} {6,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 *6 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C5H11O2-15 +[CH2]CCCCC multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {6,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -4 *7 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -5 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -6 *6 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -8 *3 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {3,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 *1 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *2 C u1 p0 c0 {4,S} {18,S} {19,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} -C5H11O2-16 +C5H11O-5 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {5,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *6 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -4 *4 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} -5 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -7 *1 C u1 p0 c0 {4,S} {6,S} {17,S} +1 *1 O u1 p2 c0 {6,S} +2 *7 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +6 *4 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {2,S} - -C6H13O2-3 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {6,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *6 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -8 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} -9 *3 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} -C6H13O2-4 +C5H11O-2 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {5,S} -2 *2 O u0 p2 c0 {1,S} {21,S} -3 *6 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {8,S} {11,S} {12,S} -5 *7 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -8 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +1 *2 O u0 p2 c0 {3,S} {17,S} +2 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 *3 H u0 p0 c0 {1,S} + +C5H11O-3 +multiplicity 2 +1 *1 O u1 p2 c0 {6,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +6 *4 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} + +C:C(C)CCC[CH]C:C +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 *4 C u0 p0 c0 {2,S} {4,S} {8,D} +6 *2 C u1 p0 c0 {3,S} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {7,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 *3 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} -21 *3 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} -C5H11O2-17 +C3H5-6 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {6,S} -2 *1 O u1 p2 c0 {1,S} -3 *8 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 *5 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} -6 *6 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -7 *2 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 *3 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +1 *4 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} -C5H11O2-18 +C3H5-4 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {6,S} -2 *2 O u0 p2 c0 {1,S} {18,S} -3 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -4 *7 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} -6 *8 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -7 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *1 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} -C6H13O2-5 +C3H5-5 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {7,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -4 *8 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *7 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -6 *2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -7 *6 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -8 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -9 H u0 p0 c0 {6,S} -10 *3 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -C6H13O2-6 +C3H5-2 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {6,S} -2 *2 O u0 p2 c0 {1,S} {21,S} -3 *6 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 *7 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -5 *4 C u0 p0 c0 {3,S} {8,S} {13,S} {14,S} -6 *8 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -7 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} -8 *1 C u1 p0 c0 {5,S} {7,S} {20,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 *3 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} -C7H15O2 +C3H5-3 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {7,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *8 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} -7 *6 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} -8 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} -9 C u0 p0 c0 {3,S} {22,S} {23,S} {24,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -C7H15O2-2 +C:CCCCCC[CH2] multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {6,S} -2 *2 O u0 p2 c0 {1,S} {24,S} -3 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -4 *7 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {3,S} {9,S} {14,S} {15,S} -6 *8 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -7 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} -9 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {8,D} {19,S} +7 *1 C u1 p0 c0 {5,S} {20,S} {21,S} +8 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 *3 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {8,S} 23 H u0 p0 c0 {8,S} -24 *3 H u0 p0 c0 {2,S} -CH3O3 +C:CCCC:C[CH2] multiplicity 2 -1 O u0 p2 c0 {4,S} {7,S} -2 *4 O u0 p2 c0 {3,S} {4,S} -3 *1 O u1 p2 c0 {2,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 *3 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *6 C u0 p0 c0 {2,S} {5,D} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *4 C u0 p0 c0 {3,D} {7,S} {14,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 *1 C u1 p0 c0 {5,S} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} -CH3O3-2 +C10H7-6 multiplicity 2 -1 *4 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {4,S} {6,S} -3 *2 O u0 p2 c0 {1,S} {7,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {8,S} +3 *4 C u0 p0 c0 {1,S} {9,D} {10,S} +4 C u0 p0 c0 {1,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 C u0 p0 c0 {2,S} {10,D} {15,S} +9 *2 C u0 p0 c0 {3,D} {16,S} {17,S} +10 *1 C u1 p0 c0 {3,S} {8,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} -C2H5O3 +C10H7-5 multiplicity 2 -1 O u0 p2 c0 {4,S} {10,S} -2 *4 O u0 p2 c0 {3,S} {4,S} -3 *1 O u1 p2 c0 {2,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} -5 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -6 *3 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {1,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 *2 C u0 p0 c0 {3,S} {6,D} {15,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {5,B} {8,B} {13,S} +10 *1 C u1 p0 c0 {3,D} {17,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} -C2H5O3-2 +C10H7-4 multiplicity 2 -1 *4 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {5,S} {9,S} -3 *2 O u0 p2 c0 {1,S} {10,S} -4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -5 *1 C u1 p0 c0 {1,S} {2,S} {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {3,B} {4,B} {5,S} +2 *5 C u0 p0 c0 {3,S} {6,S} {9,D} +3 *4 C u0 p0 c0 {1,B} {2,S} {10,B} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {2,S} {5,D} {13,S} +7 C u0 p0 c0 {4,B} {8,B} {11,S} +8 C u0 p0 c0 {7,B} {10,B} {15,S} +9 *2 C u0 p0 c0 {2,D} {16,S} {17,S} +10 *1 C u1 p0 c0 {3,B} {8,B} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} -C2H5O3-3 +C10H7-3 multiplicity 2 -1 *4 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {10,S} -3 *1 O u1 p2 c0 {1,S} -4 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -5 *5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -6 *3 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} +4 *2 C u0 p0 c0 {1,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 C u0 p0 c0 {3,S} {6,D} {15,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {5,B} {8,B} {13,S} +10 *1 C u1 p0 c0 {3,D} {17,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} -C2H5O3-4 +C10H7-2 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {5,S} {9,S} -3 *2 O u0 p2 c0 {1,S} {10,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {8,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 *1 C u1 p0 c0 {8,B} {9,B} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {9,S} +17 *3 H u0 p0 c0 {8,S} -C3H7O3 +C6H13O-10 multiplicity 2 -1 O u0 p2 c0 {4,S} {13,S} -2 *4 O u0 p2 c0 {3,S} {5,S} -3 *1 O u1 p2 c0 {2,S} -4 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 *5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -7 *3 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {1,S} +1 *5 O u0 p2 c0 {5,S} {6,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *7 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 *8 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C3H7O3-2 +C5H11O4-8 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {6,S} {12,S} -3 *2 O u0 p2 c0 {1,S} {13,S} -4 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -5 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} +1 *5 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 O u0 p2 c0 {2,S} {20,S} +5 *6 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +6 *7 C u0 p0 c0 {5,S} {8,S} {12,S} {13,S} +7 *4 C u0 p0 c0 {5,S} {9,S} {14,S} {15,S} +8 *8 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {7,S} {18,S} 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 *3 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} -C3H7O3-3 +C:C([CH2])CC:CC multiplicity 2 -1 *4 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {5,S} {13,S} -3 *1 O u1 p2 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -6 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -7 H u0 p0 c0 {4,S} -8 *3 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {2,S} +1 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {7,D} +4 *7 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *5 C u0 p0 c0 {2,S} {4,D} {14,S} +6 *1 C u1 p0 c0 {3,S} {15,S} {16,S} +7 C u0 p0 c0 {3,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} -C3H7O3-4 +C5H11O4-5 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {6,S} {12,S} -3 *2 O u0 p2 c0 {1,S} {13,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {11,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {3,S} {8,S} +2 *4 O u0 p2 c0 {4,S} {5,S} +3 O u0 p2 c0 {1,S} {20,S} +4 *1 O u1 p2 c0 {2,S} +5 *6 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +8 *2 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +9 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {3,S} -C4H9O3 +C5H11O4-4 multiplicity 2 -1 O u0 p2 c0 {5,S} {16,S} -2 *4 O u0 p2 c0 {3,S} {4,S} -3 *1 O u1 p2 c0 {2,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} -5 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} -6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -8 *3 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 O u0 p2 c0 {2,S} {20,S} +5 *6 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +6 *4 C u0 p0 c0 {5,S} {9,S} {11,S} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 C u0 p0 c0 {9,S} {16,S} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,S} {6,S} {8,S} +10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 *3 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} -C4H9O3-2 +C5H11O4-7 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {7,S} {15,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} -7 *1 C u1 p0 c0 {2,S} {4,S} {6,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {3,S} {8,S} +2 *4 O u0 p2 c0 {4,S} {9,S} +3 O u0 p2 c0 {1,S} {20,S} +4 *1 O u1 p2 c0 {2,S} +5 *8 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +6 *7 C u0 p0 c0 {5,S} {9,S} {12,S} {13,S} +7 *5 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +8 *2 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +9 *6 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {2,S} -16 *3 H u0 p0 c0 {3,S} - -C3H7O3-5 -multiplicity 2 -1 O u0 p2 c0 {5,S} {13,S} -2 *4 O u0 p2 c0 {3,S} {6,S} -3 *1 O u1 p2 c0 {2,S} -4 *5 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -5 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -6 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 *3 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {3,S} -C3H7O3-6 +C5H11O4-6 multiplicity 2 1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {6,S} {12,S} -3 *2 O u0 p2 c0 {1,S} {13,S} -4 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -5 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {11,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} - -C4H9O3-3 -multiplicity 2 -1 O u0 p2 c0 {4,S} {16,S} -2 *4 O u0 p2 c0 {3,S} {6,S} -3 *1 O u1 p2 c0 {2,S} -4 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -6 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} +2 O u0 p2 c0 {4,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 O u0 p2 c0 {2,S} {20,S} +5 *7 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {6,S} {9,S} {13,S} {14,S} +8 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {7,S} {18,S} 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 *3 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} -C4H9O3-4 +CH3O2 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {7,S} {15,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 *4 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} -5 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -6 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} -7 *1 C u1 p0 c0 {2,S} {4,S} {6,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {2,S} -16 *3 H u0 p0 c0 {3,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *3 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} -C4H9O3-5 +C5H11O4-3 multiplicity 2 -1 *4 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {6,S} {16,S} -3 *1 O u1 p2 c0 {1,S} -4 *6 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -6 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {3,S} {5,S} +2 *4 O u0 p2 c0 {4,S} {6,S} +3 O u0 p2 c0 {1,S} {20,S} +4 *1 O u1 p2 c0 {2,S} +5 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {8,S} {11,S} +7 *5 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +8 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +9 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} +10 *3 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} -12 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {2,S} - -C4H9O3-6 -multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {7,S} {15,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 *6 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} -5 *4 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -7 *1 C u1 p0 c0 {2,S} {5,S} {14,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {2,S} -16 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {3,S} -C5H11O3 +C5H11O4-2 multiplicity 2 -1 *4 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {19,S} -3 *1 O u1 p2 c0 {1,S} -4 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} -5 *6 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} -6 *5 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -8 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -9 *3 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} +1 *5 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {9,S} +3 *2 O u0 p2 c0 {1,S} {19,S} +4 O u0 p2 c0 {2,S} {20,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +8 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {5,S} {18,S} +10 H u0 p0 c0 {6,S} 11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {9,S} +19 *3 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} -C5H11O3-2 +C7H9-21 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {8,S} {18,S} -3 *2 O u0 p2 c0 {1,S} {19,S} -4 *6 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} -5 *4 C u0 p0 c0 {4,S} {8,S} {10,S} {11,S} -6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -7 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} -8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {2,S} -19 *3 H u0 p0 c0 {3,S} -C4H9O3-7 +C:C([CH2])C:CC multiplicity 2 -1 O u0 p2 c0 {7,S} {16,S} -2 *4 O u0 p2 c0 {3,S} {6,S} -3 *1 O u1 p2 c0 {2,S} -4 *7 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} -5 *5 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} -6 *6 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -7 *2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {4,S} {5,S} {6,D} +3 *5 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *6 C u0 p0 c0 {2,S} {3,D} {11,S} +5 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +6 C u0 p0 c0 {2,D} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {1,S} -C4H9O3-8 +C9H11-8 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {6,S} -2 O u0 p2 c0 {7,S} {15,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 *6 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} -5 *4 C u0 p0 c0 {4,S} {7,S} {10,S} {11,S} -6 *7 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -7 *1 C u1 p0 c0 {2,S} {5,S} {14,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {2,S} -16 *3 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 *1 C u1 p0 c0 {4,B} {8,B} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} -C5H11O3-3 +C9H11-9 multiplicity 2 -1 O u0 p2 c0 {4,S} {19,S} -2 *4 O u0 p2 c0 {3,S} {7,S} -3 *1 O u1 p2 c0 {2,S} -4 *2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -7 *6 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -8 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -9 *3 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 *1 C u1 p0 c0 {4,B} {8,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} + +C9H11-6 +multiplicity 2 +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *2 C u0 p0 c0 {3,S} {10,S} {14,S} {15,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} -C5H11O3-4 +C9H11-7 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {6,S} -2 O u0 p2 c0 {8,S} {18,S} -3 *2 O u0 p2 c0 {1,S} {19,S} -4 *6 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} -5 *4 C u0 p0 c0 {4,S} {8,S} {11,S} {12,S} -6 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -7 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} -8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 *2 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {2,S} -19 *3 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} -C5H11O3-5 +C9H11-4 multiplicity 2 -1 O u0 p2 c0 {8,S} {19,S} -2 *4 O u0 p2 c0 {3,S} {7,S} -3 *1 O u1 p2 c0 {2,S} -4 *8 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} -5 *7 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -6 *5 C u0 p0 c0 {4,S} {8,S} {11,S} {12,S} -7 *6 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} -8 *2 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {8,S} -16 *3 H u0 p0 c0 {8,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} -C5H11O3-6 +C9H11-5 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {7,S} -2 O u0 p2 c0 {8,S} {18,S} -3 *2 O u0 p2 c0 {1,S} {19,S} -4 *6 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -5 *7 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -6 *4 C u0 p0 c0 {4,S} {8,S} {13,S} {14,S} -7 *8 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -8 *1 C u1 p0 c0 {2,S} {6,S} {17,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {1,S} {19,S} {20,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {2,S} -19 *3 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -C6H13O3 +C9H11-2 multiplicity 2 -1 O u0 p2 c0 {4,S} {22,S} -2 *4 O u0 p2 c0 {3,S} {8,S} -3 *1 O u1 p2 c0 {2,S} -4 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 *8 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} -7 *7 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} -8 *6 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} -9 C u0 p0 c0 {4,S} {19,S} {20,S} {21,S} -10 *3 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {1,S} -C6H13O3-2 +C9H11-3 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {7,S} -2 O u0 p2 c0 {9,S} {21,S} -3 *2 O u0 p2 c0 {1,S} {22,S} -4 *6 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} -5 *7 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -6 *4 C u0 p0 c0 {4,S} {9,S} {14,S} {15,S} -7 *8 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -8 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} -9 *1 C u1 p0 c0 {2,S} {6,S} {8,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C4H9S-2 +multiplicity 2 +1 *1 S u1 p2 c0 {4,S} +2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {2,S} -22 *3 H u0 p0 c0 {3,S} +14 *3 H u0 p0 c0 {5,S} -C5H7-3 +C5H9-18 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} -2 *2 C u0 p0 c0 {1,S} {5,D} {6,S} -3 *4 C u0 p0 c0 {1,D} {4,S} {8,S} -4 *1 C u1 p0 c0 {3,S} {9,S} {10,S} -5 C u0 p0 c0 {2,D} {11,S} {12,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {4,S} + +C3H7O-3 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {1,S} -C5H7-4 +C:C(C)C[CH]C:C multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {9,S} -3 *4 C u0 p0 c0 {2,D} {5,S} {10,S} -4 C u0 p0 c0 {5,D} {11,S} {12,S} -5 *1 C u1 p0 c0 {3,S} {4,D} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {7,D} {14,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H11 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {3,S} {15,S} {16,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C5H7-5 +C4H7O2 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} -3 *4 C u0 p0 c0 {1,D} {4,S} {7,S} -4 *1 C u1 p0 c0 {3,S} {10,S} {12,S} -5 *2 C u0 p0 c0 {2,D} {9,S} {11,S} -6 H u0 p0 c0 {2,S} +1 *1 O u1 p2 c0 {4,S} +2 O u0 p2 c0 {6,D} +3 *6 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *5 C u0 p0 c0 {2,D} {3,S} {5,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 *3 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -C5H7-6 +CC[CH]C multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {9,S} -3 *6 C u0 p0 c0 {2,D} {4,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,D} {11,S} -5 *1 C u1 p0 c0 {4,D} {12,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} -C5H7-7 +C4H9O2-16 multiplicity 2 -1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} -2 *4 C u0 p0 c0 {1,D} {4,S} {7,S} -3 C u0 p0 c0 {1,S} {5,D} {8,S} -4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} -5 C u0 p0 c0 {3,D} {11,S} {12,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +1 *5 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *7 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} -C5H7-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {5,D} {9,S} -3 C u0 p0 c0 {4,D} {5,S} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 *1 C u1 p0 c0 {2,D} {3,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C4H7O +C5H11O2-16 multiplicity 2 -1 *1 O u1 p2 c0 {5,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *5 C u0 p0 c0 {2,S} {5,D} {11,S} -5 *4 C u0 p0 c0 {1,S} {4,D} {12,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {2,S} +1 *5 O u0 p2 c0 {2,S} {5,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +5 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +7 *1 C u1 p0 c0 {4,S} {6,S} {17,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} -C4H7O-2 -multiplicity 2 -1 *2 O u0 p2 c0 {5,S} {12,S} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {9,S} -4 *4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *5 C u0 p0 c0 {1,S} {4,D} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {1,S} - -C4H7O-3 +C4H9O2-14 multiplicity 2 -1 *1 O u1 p2 c0 {3,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 *5 C u0 p0 c0 {2,S} {5,D} {10,S} -5 *2 C u0 p0 c0 {4,D} {11,S} {12,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {14,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} -C4H7O-4 +C5H11O2-14 multiplicity 2 -1 *2 O u0 p2 c0 {3,S} {11,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 *4 C u0 p0 c0 {2,S} {5,D} {10,S} -5 *1 C u1 p0 c0 {4,D} {12,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *4 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 *3 H u0 p0 c0 {2,S} -C2H5O4 +C4H9O2-12 multiplicity 2 -1 O u0 p2 c0 {3,S} {5,S} -2 *4 O u0 p2 c0 {4,S} {6,S} -3 O u0 p2 c0 {1,S} {11,S} -4 *1 O u1 p2 c0 {2,S} -5 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -6 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -7 H u0 p0 c0 {5,S} -8 *3 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {3,S} - -C2H5O4-2 -multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {6,S} -3 *2 O u0 p2 c0 {1,S} {10,S} -4 O u0 p2 c0 {2,S} {11,S} -5 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -6 *1 C u1 p0 c0 {2,S} {5,S} {9,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {6,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} -C3H7O4 +C4H9O2-13 multiplicity 2 -1 O u0 p2 c0 {3,S} {5,S} -2 *4 O u0 p2 c0 {4,S} {6,S} -3 O u0 p2 c0 {1,S} {14,S} -4 *1 O u1 p2 c0 {2,S} -5 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -6 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -8 *3 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {3,S} +1 *4 O u0 p2 c0 {2,S} {5,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C3H7O4-2 +C4H9O2-10 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {7,S} -3 *2 O u0 p2 c0 {1,S} {13,S} -4 O u0 p2 c0 {2,S} {14,S} -5 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -6 C u0 p0 c0 {7,S} {10,S} {11,S} {12,S} -7 *1 C u1 p0 c0 {2,S} {5,S} {6,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {15,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 *4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {2,S} -C3H7O4-3 +C4H9O2-11 multiplicity 2 -1 O u0 p2 c0 {3,S} {6,S} -2 *4 O u0 p2 c0 {4,S} {5,S} -3 O u0 p2 c0 {1,S} {14,S} -4 *1 O u1 p2 c0 {2,S} -5 *5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -6 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -7 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -8 H u0 p0 c0 {5,S} -9 *3 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {3,S} +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C3H7O4-4 +C5H11O2-18 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {7,S} -3 *2 O u0 p2 c0 {1,S} {13,S} -4 O u0 p2 c0 {2,S} {14,S} -5 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} -7 *1 C u1 p0 c0 {2,S} {5,S} {12,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +1 *5 O u0 p2 c0 {2,S} {6,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +6 *8 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +7 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} -C4H9O4 +C6H9 multiplicity 2 -1 O u0 p2 c0 {3,S} {5,S} -2 *4 O u0 p2 c0 {4,S} {6,S} -3 O u0 p2 c0 {1,S} {17,S} -4 *1 O u1 p2 c0 {2,S} -5 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -6 *5 C u0 p0 c0 {2,S} {5,S} {7,S} {10,S} -7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} -8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -9 *3 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C4H9O4-2 +C4H7O2b multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {8,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 O u0 p2 c0 {2,S} {17,S} -5 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -7 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} -8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} +1 *1 O u0 p2 c0 {4,S} {13,S} +2 O u0 p2 c0 {5,D} +3 *6 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 *5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 *2 C u1 p0 c0 {5,S} {11,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {1,S} -C3H7O4-5 +C:C[CH]CCC:CC multiplicity 2 -1 O u0 p2 c0 {3,S} {6,S} -2 *4 O u0 p2 c0 {4,S} {7,S} -3 O u0 p2 c0 {1,S} {14,S} -4 *1 O u1 p2 c0 {2,S} -5 *5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -6 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -7 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 *3 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} +1 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {2,S} {6,D} {17,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {16,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {18,S} +7 C u0 p0 c0 {5,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} -C3H7O4-6 +C6H7 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {6,S} -2 O u0 p2 c0 {4,S} {7,S} -3 *2 O u0 p2 c0 {1,S} {13,S} -4 O u0 p2 c0 {2,S} {14,S} -5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -6 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -7 *1 C u1 p0 c0 {2,S} {5,S} {12,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 *1 C u1 p0 c0 {1,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} -C4H9O4-3 +C3H5O2-3 multiplicity 2 -1 O u0 p2 c0 {3,S} {7,S} -2 *4 O u0 p2 c0 {4,S} {5,S} -3 O u0 p2 c0 {1,S} {17,S} -4 *1 O u1 p2 c0 {2,S} -5 *6 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -6 *5 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -7 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 *3 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} -C4H9O4-4 +C3H5O2-2 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {8,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 O u0 p2 c0 {2,S} {17,S} -5 *6 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} -6 *4 C u0 p0 c0 {5,S} {8,S} {10,S} {11,S} -7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -8 *1 C u1 p0 c0 {2,S} {6,S} {15,S} +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *2 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {7,S} +5 C u0 p0 c0 {3,D} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 *3 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} -C5H11O4 +C3H5O2-4 multiplicity 2 -1 O u0 p2 c0 {3,S} {6,S} -2 *4 O u0 p2 c0 {4,S} {7,S} -3 O u0 p2 c0 {1,S} {20,S} -4 *1 O u1 p2 c0 {2,S} -5 *5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -6 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -7 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -9 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -10 *3 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {3,S} +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {5,D} {8,S} {9,S} +5 *1 C u1 p0 c0 {3,S} {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {2,S} -C5H11O4-2 +C7H9-2 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {6,S} -2 O u0 p2 c0 {4,S} {9,S} -3 *2 O u0 p2 c0 {1,S} {19,S} -4 O u0 p2 c0 {2,S} {20,S} -5 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -6 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -7 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -8 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -9 *1 C u1 p0 c0 {2,S} {5,S} {18,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C5H9-15 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u1 p0 c0 {3,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H9O3 +multiplicity 2 +1 O u0 p2 c0 {5,S} {16,S} +2 *4 O u0 p2 c0 {3,S} {4,S} +3 *1 O u1 p2 c0 {2,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} +5 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {6,S} 11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 *3 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {1,S} -C4H9O4-5 +C4H9O2 multiplicity 2 -1 O u0 p2 c0 {3,S} {5,S} -2 *4 O u0 p2 c0 {4,S} {7,S} -3 O u0 p2 c0 {1,S} {17,S} -4 *1 O u1 p2 c0 {2,S} -5 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -6 *5 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -7 *6 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -9 *3 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {3,S} +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C4H9O4-6 +C7H9-3 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {6,S} -2 O u0 p2 c0 {4,S} {8,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 O u0 p2 c0 {2,S} {17,S} -5 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} -6 *6 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -7 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} -8 *1 C u1 p0 c0 {2,S} {5,S} {7,S} -9 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {12,S} +5 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {3,D} {4,S} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C5H11O2-7 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C5H11O2-6 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 *3 H u0 p0 c0 {2,S} + +C5H11O2-5 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C5H11O2-4 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +7 *1 C u1 p0 c0 {3,S} {6,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C5H11O2-3 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 *3 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C5H11O2-2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {7,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +7 *1 C u1 p0 c0 {1,S} {3,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C5H11O2-9 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {4,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *6 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C5H11O2-8 +multiplicity 2 +1 *5 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {18,S} +3 *6 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +7 *1 C u1 p0 c0 {4,S} {16,S} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {2,S} + +C3H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C:C[CH]CC:CC +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +5 *4 C u0 p0 c0 {2,S} {3,D} {15,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C:CCCCC[CH2] +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {4,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C:CCCCC:C[CH2] +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {3,S} {6,D} {16,S} +5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 *4 C u0 p0 c0 {4,D} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {20,S} {21,S} +8 *1 C u1 p0 c0 {6,S} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +CCC[CH2]-2 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CCC[CH2]-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C5H11O3 +multiplicity 2 +1 *4 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {19,S} +3 *1 O u1 p2 c0 {1,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +5 *6 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} +6 *5 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +7 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +8 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +9 *3 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {2,S} -C5H11O4-3 +C5H11O4 multiplicity 2 -1 O u0 p2 c0 {3,S} {5,S} -2 *4 O u0 p2 c0 {4,S} {6,S} +1 O u0 p2 c0 {3,S} {6,S} +2 *4 O u0 p2 c0 {4,S} {7,S} 3 O u0 p2 c0 {1,S} {20,S} 4 *1 O u1 p2 c0 {2,S} -5 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -6 *6 C u0 p0 c0 {2,S} {7,S} {8,S} {11,S} -7 *5 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -8 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +6 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +7 *6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +8 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} 9 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -10 *3 H u0 p0 c0 {5,S} +10 *3 H u0 p0 c0 {6,S} 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {7,S} 13 H u0 p0 c0 {7,S} @@ -9370,516 +9509,455 @@ multiplicity 2 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {3,S} -C5H11O4-4 +C7H7-2 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {9,S} -3 *2 O u0 p2 c0 {1,S} {19,S} -4 O u0 p2 c0 {2,S} {20,S} -5 *6 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} -6 *4 C u0 p0 c0 {5,S} {9,S} {11,S} {12,S} -7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -8 C u0 p0 c0 {9,S} {16,S} {17,S} {18,S} -9 *1 C u1 p0 c0 {2,S} {6,S} {8,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {3,S} {7,D} {12,S} +6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 C u0 p0 c0 {5,D} {6,S} {13,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 *3 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} -C4H9O4-7 +C:C([CH2])CCCC:C multiplicity 2 -1 O u0 p2 c0 {3,S} {7,S} -2 *4 O u0 p2 c0 {4,S} {8,S} -3 O u0 p2 c0 {1,S} {17,S} -4 *1 O u1 p2 c0 {2,S} -5 *7 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} -6 *5 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} -7 *2 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -8 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 *3 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {7,D} +5 C u0 p0 c0 {3,S} {8,D} {15,S} +6 *1 C u1 p0 c0 {4,S} {16,S} {17,S} +7 C u0 p0 c0 {4,D} {18,S} {19,S} +8 C u0 p0 c0 {5,D} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} -C4H9O4-8 +C7H7-3 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {7,S} -2 O u0 p2 c0 {4,S} {8,S} -3 *2 O u0 p2 c0 {1,S} {16,S} -4 O u0 p2 c0 {2,S} {17,S} -5 *6 C u0 p0 c0 {6,S} {7,S} {9,S} {10,S} -6 *4 C u0 p0 c0 {5,S} {8,S} {11,S} {12,S} -7 *7 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -8 *1 C u1 p0 c0 {2,S} {6,S} {15,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {13,S} +7 *1 C u1 p0 c0 {6,D} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 *3 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -C5H11O4-5 +CH3S2 multiplicity 2 -1 O u0 p2 c0 {3,S} {8,S} -2 *4 O u0 p2 c0 {4,S} {5,S} -3 O u0 p2 c0 {1,S} {20,S} -4 *1 O u1 p2 c0 {2,S} -5 *6 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} -7 *5 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} -8 *2 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} -9 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 *3 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {3,S} +1 *4 S u0 p2 c0 {2,S} {3,S} +2 *2 S u0 p2 c0 {1,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {2,S} -C5H11O4-6 +C2H5O2-3 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {9,S} -3 *2 O u0 p2 c0 {1,S} {19,S} -4 O u0 p2 c0 {2,S} {20,S} -5 *7 C u0 p0 c0 {1,S} {6,S} {8,S} {10,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} -7 *4 C u0 p0 c0 {6,S} {9,S} {13,S} {14,S} -8 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -9 *1 C u1 p0 c0 {2,S} {7,S} {18,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 *3 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C5H7-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {4,D} {5,S} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *1 C u1 p0 c0 {2,D} {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CH3O2-2 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {2,S} + +S2C4 +multiplicity 2 +1 *1 O u1 p2 c0 {5,S} +2 O u0 p2 c0 {6,D} +3 *5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {2,D} {3,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C5H7-2 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H7-3 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {8,S} +4 *1 C u1 p0 c0 {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} -C5H11O-7 +C5H7-6 multiplicity 2 -1 *4 O u0 p2 c0 {4,S} {6,S} -2 *7 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -4 *6 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 *2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *6 C u0 p0 c0 {2,D} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *1 C u1 p0 c0 {4,D} {12,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 *3 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} -C5H11O-8 +C5H7-7 multiplicity 2 -1 *5 O u0 p2 c0 {4,S} {5,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} -4 *7 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 *2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} +1 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +2 *4 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 *3 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 *3 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} -C6H13O-7 +C5H7-4 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {7,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} -3 *7 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -6 *2 C u0 p0 c0 {4,S} {13,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {1,S} {19,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *4 C u0 p0 c0 {2,D} {5,S} {10,S} +4 C u0 p0 c0 {5,D} {11,S} {12,S} +5 *1 C u1 p0 c0 {3,S} {4,D} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 *3 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -C6H13O-8 +C5H7-5 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {6,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} -3 *6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +1 *6 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {7,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {12,S} +5 *2 C u0 p0 c0 {2,D} {9,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 *3 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -C5H11O4-7 +C10H9-5 multiplicity 2 -1 O u0 p2 c0 {3,S} {8,S} -2 *4 O u0 p2 c0 {4,S} {9,S} -3 O u0 p2 c0 {1,S} {20,S} -4 *1 O u1 p2 c0 {2,S} -5 *8 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} -6 *7 C u0 p0 c0 {5,S} {9,S} {12,S} {13,S} -7 *5 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} -8 *2 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} -9 *6 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {8,S} +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *4 C u0 p0 c0 {1,S} {10,D} {16,S} +8 C u0 p0 c0 {9,D} {10,S} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {7,D} {8,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {3,S} -C5H11O4-8 +C10H9-4 multiplicity 2 -1 *5 O u0 p2 c0 {3,S} {8,S} -2 O u0 p2 c0 {4,S} {9,S} -3 *2 O u0 p2 c0 {1,S} {19,S} -4 O u0 p2 c0 {2,S} {20,S} -5 *6 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} -6 *7 C u0 p0 c0 {5,S} {8,S} {12,S} {13,S} -7 *4 C u0 p0 c0 {5,S} {9,S} {14,S} {15,S} -8 *8 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} -9 *1 C u1 p0 c0 {2,S} {7,S} {18,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} +1 *2 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 *3 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} -C6H13O-9 +C10H9-7 multiplicity 2 -1 *4 O u0 p2 c0 {5,S} {7,S} -2 *8 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -3 *7 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -5 *6 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -6 *2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {1,S} {19,S} {20,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {10,D} {16,S} +8 *2 C u0 p0 c0 {9,D} {10,S} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {7,D} {8,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 *3 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C6H13O-10 +C10H9-6 multiplicity 2 -1 *5 O u0 p2 c0 {5,S} {6,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *7 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -5 *8 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,D} {15,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 *2 C u0 p0 c0 {3,D} {7,S} {11,S} +6 C u0 p0 c0 {4,B} {8,B} {12,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 *3 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -CH3S -multiplicity 2 -1 *2 S u0 p2 c0 {2,S} {5,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -CH3S-2 +CH3O-2 multiplicity 2 -1 *1 S u1 p2 c0 {2,S} +1 *1 O u1 p2 c0 {2,S} 2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} 5 *3 H u0 p0 c0 {2,S} -C2H5S -multiplicity 2 -1 *2 S u0 p2 c0 {2,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {1,S} - -C2H5S-2 -multiplicity 2 -1 *1 S u1 p2 c0 {2,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {3,S} - -CH3S2 -multiplicity 2 -1 *4 S u0 p2 c0 {2,S} {3,S} -2 *2 S u0 p2 c0 {1,S} {6,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *3 H u0 p0 c0 {2,S} - -CH3S2-2 -multiplicity 2 -1 *4 S u0 p2 c0 {2,S} {3,S} -2 *1 S u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *3 H u0 p0 c0 {3,S} - -C3H7S +C10H9-3 multiplicity 2 -1 *2 S u0 p2 c0 {3,S} {11,S} -2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} 11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} -C3H7S-2 -multiplicity 2 -1 *1 S u1 p2 c0 {3,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {4,S} - -C4H9S +C10H9-2 multiplicity 2 -1 *2 S u0 p2 c0 {4,S} {14,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 *3 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {17,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 *1 C u1 p0 c0 {3,B} {7,B} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} -C4H9S-2 +C3H7O-8 multiplicity 2 -1 *1 S u1 p2 c0 {4,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *5 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 *2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 *3 H u0 p0 c0 {5,S} - -C5H11S -multiplicity 2 -1 *5 S u0 p2 c0 {2,S} {3,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {17,S} -7 H u0 p0 c0 {2,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {1,S} -C5H11S-2 +C10H9-9 multiplicity 2 -1 *4 S u0 p2 c0 {3,S} {6,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 *1 C u1 p0 c0 {1,S} {5,S} {17,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 C u0 p0 c0 {4,S} {10,D} {19,S} +10 *1 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} -C6H13S +C10H9-8 multiplicity 2 -1 *5 S u0 p2 c0 {3,S} {4,S} -2 *4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 *6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -7 *1 C u1 p0 c0 {2,S} {6,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C6H13S-2 +C:CCCC[CH2] multiplicity 2 -1 *4 S u0 p2 c0 {4,S} {7,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 *6 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -7 *1 C u1 p0 c0 {1,S} {6,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {3,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -C5H11S-3 +C:C([CH2])CCCC multiplicity 2 -1 S u0 p2 c0 {4,S} {17,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {16,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 *3 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {1,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *7 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {7,D} +6 *2 C u1 p0 c0 {5,S} {17,S} {18,S} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} C5H11S-4 multiplicity 2 @@ -9901,261 +9979,176 @@ multiplicity 2 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {1,S} -C6H13S-3 -multiplicity 2 -1 S u0 p2 c0 {5,S} {20,S} -2 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -5 *2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -6 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {4,S} {6,S} {19,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 *3 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {1,S} - -C6H13S-4 +C7H13-10 multiplicity 2 -1 S u0 p2 c0 {7,S} {20,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -3 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *2 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} -6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {1,S} {5,S} {19,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {1,S} - -CH3OS -multiplicity 2 -1 *2 S u0 p2 c0 {3,S} {6,S} -2 *1 O u1 p2 c0 {3,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *3 H u0 p0 c0 {1,S} - -C3H7O-3 -multiplicity 2 -1 *2 O u0 p2 c0 {2,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {1,S} - -C3H7O-4 -multiplicity 2 -1 *1 O u1 p2 c0 {3,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {2,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C4H7S -multiplicity 2 -1 *2 S u0 p2 c0 {5,S} {12,S} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {9,S} -4 *4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *5 C u0 p0 c0 {1,S} {4,D} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {1,S} - -C4H7S-2 -multiplicity 2 -1 *1 S u1 p2 c0 {5,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *5 C u0 p0 c0 {2,S} {5,D} {11,S} -5 *4 C u0 p0 c0 {1,S} {4,D} {12,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} - -C4H9O-5 -multiplicity 2 -1 O u0 p2 c0 {5,S} {14,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} - -C4H9O-6 -multiplicity 2 -1 O u0 p2 c0 {4,S} {14,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} - -C2H5O -multiplicity 2 -1 *2 O u0 p2 c0 {3,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {1,S} - -C2H5O-2 -multiplicity 2 -1 *1 O u1 p2 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C3H7O-5 +C7H15O2-2 multiplicity 2 -1 *1 O u1 p2 c0 {4,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {4,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {3,S} +1 *5 O u0 p2 c0 {2,S} {6,S} +2 *2 O u0 p2 c0 {1,S} {24,S} +3 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 *7 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {3,S} {9,S} {14,S} {15,S} +6 *8 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +9 *1 C u1 p0 c0 {5,S} {7,S} {8,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 *3 H u0 p0 c0 {2,S} -C3H7O-6 +C3H7O-9 multiplicity 2 -1 *2 O u0 p2 c0 {4,S} {11,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +1 O u0 p2 c0 {3,S} {11,S} +2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} -C4H9O-7 +C:C[CH]CCC multiplicity 2 -1 *1 O u1 p2 c0 {4,S} -2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -4 *4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 *3 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {2,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C4H9O-8 +[CH2]C multiplicity 2 -1 *2 O u0 p2 c0 {3,S} {14,S} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {2,S} {3,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C:C([CH2])CCCCC:C +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *6 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {8,D} +6 C u0 p0 c0 {4,S} {9,D} {18,S} +7 *1 C u1 p0 c0 {5,S} {19,S} {20,S} +8 C u0 p0 c0 {5,D} {21,S} {22,S} +9 C u0 p0 c0 {6,D} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 *3 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} + +C6H13O2-5 +multiplicity 2 +1 *4 O u0 p2 c0 {2,S} {7,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 *8 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *7 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 *2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +7 *6 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +8 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +9 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} -14 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} -C4H9-5 +C:C[CH]CC multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} -5 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C6H11-23 +CC:CCC[CH2] multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {2,S} {5,S} {14,S} -5 C u0 p0 c0 {4,S} {6,D} {15,S} -6 C u0 p0 c0 {5,D} {16,S} {17,S} +1 *6 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 *1 C u1 p0 c0 {2,S} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} @@ -10163,445 +10156,602 @@ multiplicity 2 11 *3 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C7H13-17 +C:C(C)CC:C[CH2] +multiplicity 2 +1 *6 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *7 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C4H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C7H9-20 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,D} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-22 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {3,S} {6,S} {17,S} -6 C u0 p0 c0 {5,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 *3 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C7H11 +C4H5 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} -4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} -5 *5 C u0 p0 c0 {2,S} {3,D} {15,S} -6 C u0 p0 c0 {4,S} {7,D} {16,S} -7 C u0 p0 c0 {6,D} {17,S} {18,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *4 C u0 p0 c0 {2,D} {4,D} +4 *1 C u1 p0 c0 {3,D} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C4H7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C7H9-6 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 *3 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C7H13-18 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {17,S} -6 C u0 p0 c0 {3,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C7H13-19 +C7H9-7 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {3,S} {6,S} {17,S} -6 C u0 p0 c0 {5,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {19,S} {20,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C8H15-7 +C7H9-4 multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -5 *2 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} -6 *1 C u1 p0 c0 {4,S} {7,S} {20,S} -7 C u0 p0 c0 {6,S} {8,D} {21,S} -8 C u0 p0 c0 {7,D} {22,S} {23,S} -9 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C7H13-20 +C7H9-5 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 *5 C u0 p0 c0 {2,S} {7,D} {19,S} -6 *1 C u1 p0 c0 {4,S} {7,S} {18,S} -7 *4 C u0 p0 c0 {5,D} {6,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C7H13-21 +C7H7-8 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} -5 *1 C u1 p0 c0 {1,S} {7,S} {18,S} -6 *5 C u0 p0 c0 {2,S} {7,D} {19,S} -7 *4 C u0 p0 c0 {5,S} {6,D} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 C u0 p0 c0 {7,D} {13,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} -C7H15 +C7H7-9 multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 *4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -5 *2 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *1 C u1 p0 c0 {4,S} {6,S} {22,S} -8 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 *1 C u1 p0 c0 {2,B} {6,B} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C7H11-2 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {3,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {17,S} {18,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 *3 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} - -C3H5O2 -multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {5,D} {8,S} -5 C u0 p0 c0 {4,D} {9,S} {10,S} -6 H u0 p0 c0 {3,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} -C3H5O2-2 +C7H11-3 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {4,S} -2 *2 O u0 p2 c0 {1,S} {10,S} -3 C u0 p0 c0 {4,S} {5,D} {6,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {7,S} -5 C u0 p0 c0 {3,D} {8,S} {9,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 *3 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {3,S} {8,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {5,D} {14,S} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 C u0 p0 c0 {3,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} -C3H5O2-3 +C7H7-4 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {3,S} {5,D} {8,S} -5 C u0 p0 c0 {4,D} {9,S} {10,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {12,S} +7 *2 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -C3H5O2-4 +C7H7-5 multiplicity 2 -1 *5 O u0 p2 c0 {2,S} {3,S} -2 *2 O u0 p2 c0 {1,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {5,D} {8,S} {9,S} -5 *1 C u1 p0 c0 {3,S} {4,D} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 *3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {13,S} +7 *1 C u1 p0 c0 {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} -C3H7O-7 +C7H7-6 multiplicity 2 -1 O u0 p2 c0 {3,S} {11,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *2 C u0 p0 c0 {7,D} {13,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} -C3H7O-8 +C7H7-7 multiplicity 2 -1 O u0 p2 c0 {2,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 *2 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {12,S} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -C3H7O-9 +C6H7-10 multiplicity 2 -1 O u0 p2 c0 {3,S} {11,S} -2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *1 C u1 p0 c0 {2,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {10,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} -C3H7O-10 +C7H9-8 multiplicity 2 -1 O u0 p2 c0 {4,S} {11,S} -2 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C3H7O-11 +C7H9-9 multiplicity 2 -1 O u0 p2 c0 {2,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {2,S} {3,S} {10,S} -5 H u0 p0 c0 {2,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {13,S} +6 C u0 p0 c0 {1,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C3H7O-12 +C4H7S-2 multiplicity 2 -1 O u0 p2 c0 {4,S} {11,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {10,S} -5 *3 H u0 p0 c0 {2,S} +1 *1 S u1 p2 c0 {5,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *4 C u0 p0 c0 {1,S} {4,D} {12,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +7 *3 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} -C4H9O-9 +C5H11S multiplicity 2 -1 *1 O u1 p2 c0 {5,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *4 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +1 *5 S u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {17,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} -C4H9O-10 +C5H11O multiplicity 2 -1 *2 O u0 p2 c0 {2,S} {14,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 *1 O u1 p2 c0 {6,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 *5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +7 *3 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} -CH3O +C6H13-6 multiplicity 2 -1 *2 O u0 p2 c0 {2,S} {5,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *3 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} -CH3O-2 +C4H9-6 multiplicity 2 -1 *1 O u1 p2 c0 {2,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *3 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} -C2H5O-3 +C2H3 multiplicity 2 -1 O u0 p2 c0 {3,S} {8,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -C2H5O-4 +C4H7-10 multiplicity 2 -1 O u0 p2 c0 {2,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} -4 *3 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *1 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} -C7H11-2 +C5H11-7 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,D} {13,S} -4 C u0 p0 c0 {1,S} {7,D} {14,S} -5 C u0 p0 c0 {2,S} {3,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {15,S} {16,S} -7 C u0 p0 c0 {4,D} {17,S} {18,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {16,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +C7H15-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 *1 C u1 p0 c0 {2,S} {5,S} {6,S} 8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} -C7H11-3 +C6H11-24 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {8,S} {12,S} {13,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -4 C u0 p0 c0 {2,S} {5,D} {14,S} -5 C u0 p0 c0 {3,S} {4,D} {15,S} -6 C u0 p0 c0 {3,S} {7,D} {16,S} -7 C u0 p0 c0 {6,D} {17,S} {18,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {6,D} +5 *1 C u1 p0 c0 {3,S} {4,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} 8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} + +C8H15-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} +6 *1 C u1 p0 c0 {4,S} {5,S} {7,S} +7 *4 C u0 p0 c0 {1,S} {6,S} {8,D} +8 C u0 p0 c0 {7,D} {22,S} {23,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 0bb2843418..142f07580a 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -18,12 +18,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'J. W. Allen'"", ""'C. F. Goldsmith'"", ""'W. H. Green'""], + authors = ["'J. W. Allen'", "'C. F. Goldsmith'", "'W. H. Green'"], title = 'Automatic Estimation of Pressure-Dependent Rate Coefficients', - journal = ""'Phys. Chem. Chem. Phys.'"", - volume = ""'14'"", - pages = ""'1131-1155'"", - year = ""'2012'"", + journal = "'Phys. Chem. Chem. Phys.'", + volume = "'14'", + pages = "'1131-1155'", + year = "'2012'", ), referenceType = "theory", rank = 10, @@ -48,12 +48,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'E. E. Dames'"", ""'W. H. Green'""], + authors = ["'E. E. Dames'", "'W. H. Green'"], title = 'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', - journal = ""'Intl. J. Chem. Kin.'"", - volume = ""'48(9)'"", - pages = ""'544-555'"", - year = ""'2016'"", + journal = "'Intl. J. Chem. Kin.'", + volume = "'48(9)'", + pages = "'544-555'", + year = "'2016'", ), referenceType = "theory", rank = 10, @@ -78,12 +78,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = [""'E. E. Dames'"", ""'W. H. Green'""], + authors = ["'E. E. Dames'", "'W. H. Green'"], title = 'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', - journal = ""'Intl. J. Chem. Kin.'"", - volume = ""'48(9)'"", - pages = ""'544-555'"", - year = ""'2016'"", + journal = "'Intl. J. Chem. Kin.'", + volume = "'48(9)'", + pages = "'544-555'", + year = "'2016'", ), referenceType = "theory", rank = 10, @@ -486,12 +486,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.107e+09, 's^-1'), n=0.879, Ea=(22.386, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'121 (48)'"", - pages = ""'9191-9200'"", - year = ""'2017'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = "'9191-9200'", + year = "'2017'", ), referenceType = "theory", rank = 4, @@ -728,12 +728,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.169e+11, 's^-1'), n=0.707, Ea=(27.741, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Krasnoukhov, V. S.'"", ""'Porfiriev, D. P.'"", ""'Zavershinskiy, I. P.'"", ""'Azyazov, V. N.'"", ""'Mebel, A. M.'""], + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'121 (48)'"", - pages = ""'9191-9200'"", - year = ""'2017'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = "'9191-9200'", + year = "'2017'", ), referenceType = "theory", rank = 4, @@ -1178,12 +1178,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.72e+06, 's^-1'), n=1.99, Ea=(27.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1203,12 +1203,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(25000, 's^-1'), n=2.28, Ea=(28.5, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1228,12 +1228,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(42200, 's^-1'), n=1.93, Ea=(13.5, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1253,12 +1253,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(15400, 's^-1'), n=1.87, Ea=(7.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1278,12 +1278,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1160, 's^-1'), n=1.94, Ea=(6.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1303,12 +1303,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(32400, 's^-1'), n=2.04, Ea=(19.7, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1328,12 +1328,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(6900, 's^-1'), n=1.98, Ea=(10.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1353,12 +1353,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(312, 's^-1'), n=2.1, Ea=(10.7, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1378,12 +1378,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(121000, 's^-1'), n=1.9, Ea=(13.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1404,12 +1404,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(8010, 's^-1'), n=1.94, Ea=(13.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1430,12 +1430,12 @@ degeneracy = 4.0, kinetics = Arrhenius(A=(20800, 's^-1'), n=2.49, Ea=(43.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1455,12 +1455,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(256000, 's^-1'), n=2, Ea=(28.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1480,12 +1480,12 @@ degeneracy = 4.0, kinetics = Arrhenius(A=(4.44e+06, 's^-1'), n=1.64, Ea=(24, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1505,12 +1505,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(235500, 's^-1'), n=2.44, Ea=(51.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1530,12 +1530,12 @@ degeneracy = 4.0, kinetics = Arrhenius(A=(103200, 's^-1'), n=2.04, Ea=(25.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1555,12 +1555,12 @@ degeneracy = 4.0, kinetics = Arrhenius(A=(18840, 's^-1'), n=1.93, Ea=(16.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1580,12 +1580,12 @@ degeneracy = 4.0, kinetics = Arrhenius(A=(113.6, 's^-1'), n=2.07, Ea=(15.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1605,12 +1605,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(800000, 's^-1'), n=1.81, Ea=(35.8, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1630,12 +1630,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(252000, 's^-1'), n=1.85, Ea=(21.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1655,12 +1655,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(10940, 's^-1'), n=1.94, Ea=(20.9, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1680,12 +1680,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(63300, 's^-1'), n=1.92, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1705,12 +1705,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(7.05e+06, 's^-1'), n=1.81, Ea=(37.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1730,12 +1730,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(6.48e+07, 's^-1'), n=1.57, Ea=(35.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1755,12 +1755,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(88500, 's^-1'), n=2.17, Ea=(35.4, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1780,12 +1780,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1.064e+06, 's^-1'), n=1.93, Ea=(33.8, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1805,12 +1805,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(114000, 's^-1'), n=1.74, Ea=(19.8, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1830,12 +1830,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(754000, 's^-1'), n=1.63, Ea=(17.9, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1855,12 +1855,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(68850, 's^-1'), n=1.68, Ea=(12.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1880,12 +1880,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(262000, 's^-1'), n=1.62, Ea=(11.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1905,12 +1905,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(3690, 's^-1'), n=1.79, Ea=(11.9, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1930,12 +1930,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(25800, 's^-1'), n=1.67, Ea=(10.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1955,12 +1955,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(64.2, 's^-1'), n=2.1, Ea=(15.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -1980,12 +1980,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(1062, 's^-1'), n=1.81, Ea=(13.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Kun Wang'"", ""'Stephanie M. Villano'"", ""'Anthony M. Dean'""], + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = ""'Chemphyschem'"", - volume = ""'16'"", - pages = ""'2635-2645'"", - year = ""'2015'"", + journal = "'Chemphyschem'", + volume = "'16'", + pages = "'2635-2645'", + year = "'2015'", ), referenceType = "theory", rank = 5, @@ -2018,12 +2018,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(3.992e-05, 's^-1'), n=4.805, Ea=(56.041, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = ""'Physical Chemistry Chemical Physics'"", - volume = ""'19 (22)'"", - pages = ""'14543-14554'"", - year = ""'2017'"", + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = "'14543-14554'", + year = "'2017'", ), referenceType = "theory", rank = 4, @@ -2039,12 +2039,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(606700, 's^-1'), n=2.347, Ea=(51.259, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = ""'Physical Chemistry Chemical Physics'"", - volume = ""'19 (22)'"", - pages = ""'14543-14554'"", - year = ""'2017'"", + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = "'14543-14554'", + year = "'2017'", ), referenceType = "theory", rank = 4, @@ -2060,12 +2060,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(5.471e+06, 's^-1'), n=1.841, Ea=(29.797, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = ""'Physical Chemistry Chemical Physics'"", - volume = ""'19 (22)'"", - pages = ""'14543-14554'"", - year = ""'2017'"", + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = "'14543-14554'", + year = "'2017'", ), referenceType = "theory", rank = 4, @@ -2081,12 +2081,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(481900, 's^-1'), n=2.375, Ea=(40.143, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = ""'Physical Chemistry Chemical Physics'"", - volume = ""'19 (22)'"", - pages = ""'14543-14554'"", - year = ""'2017'"", + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = "'14543-14554'", + year = "'2017'", ), referenceType = "theory", rank = 4, @@ -2102,12 +2102,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(0.005931, 's^-1'), n=4.271, Ea=(56.912, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = ""'Physical Chemistry Chemical Physics'"", - volume = ""'19 (22)'"", - pages = ""'14543-14554'"", - year = ""'2017'"", + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = "'14543-14554'", + year = "'2017'", ), referenceType = "theory", rank = 4, @@ -2123,12 +2123,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.63e+08, 's^-1'), n=1.73, Ea=(49.649, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = ""'Physical Chemistry Chemical Physics'"", - volume = ""'19 (22)'"", - pages = ""'14543-14554'"", - year = ""'2017'"", + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = "'14543-14554'", + year = "'2017'", ), referenceType = "theory", rank = 4, @@ -2144,12 +2144,12 @@ degeneracy = 3.0, kinetics = Arrhenius(A=(5.11e+06, 's^-1'), n=1.95, Ea=(42.693, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = ""'Physical Chemistry Chemical Physics'"", - volume = ""'19 (22)'"", - pages = ""'14543-14554'"", - year = ""'2017'"", + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = "'14543-14554'", + year = "'2017'", ), referenceType = "theory", rank = 4, @@ -2165,12 +2165,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(2.189e+07, 's^-1'), n=1.951, Ea=(50.732, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'Ribeiro, J. M.'"", ""'Mebel, A. M.'""], + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = ""'Physical Chemistry Chemical Physics'"", - volume = ""'19 (22)'"", - pages = ""'14543-14554'"", - year = ""'2017'"", + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = "'14543-14554'", + year = "'2017'", ), referenceType = "theory", rank = 4, @@ -2186,12 +2186,12 @@ degeneracy = 2.0, kinetics = Arrhenius(A=(74200, 's^-1'), n=2.23, Ea=(10.59, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'114 (6)'"", - pages = ""'2275-2283'"", - year = ""'2010'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = "'2275-2283'", + year = "'2010'", ), referenceType = "theory", rank = 4, @@ -2207,12 +2207,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(11700, 's^-1'), n=2.78, Ea=(62.71, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'114 (6)'"", - pages = ""'2275-2283'"", - year = ""'2010'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = "'2275-2283'", + year = "'2010'", ), referenceType = "theory", rank = 4, @@ -2228,12 +2228,12 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.48e+06, 's^-1'), n=1.85, Ea=(26.83, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = [""'da Silva, G.'"", ""'Cole, J. A.'"", ""'Bozzelli, J. W.'""], + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = ""'The Journal of Physical Chemistry A'"", - volume = ""'114 (6)'"", - pages = ""'2275-2283'"", - year = ""'2010'"", + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = "'2275-2283'", + year = "'2010'", ), referenceType = "theory", rank = 4, @@ -7075,3 +7075,1711 @@ """, ) +entry( + index = 351, + label = "C[CH2] <=> C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.48e+08, 's^-1'), + n = 1.62, + Ea = (162.172, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + longDesc = +u""" +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked by Paul Green. + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_S;C_rad_out_single;Cs_H_out_2H +""", +) + +entry( + index = 352, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.39e+09, 's^-1'), + n = 0.98, + Ea = (141.252, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + longDesc = +u""" +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked By Paul Green + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_single;Cs_H_out_2H +""", +) + +entry( + index = 353, + label = "CCC[CH2]-2 <=> CCC[CH2]-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.54e+09, 's^-1'), + n = 0.35, + Ea = (82.6758, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + longDesc = +u""" +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked By Paul Green. + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R4H_SSS;C_rad_out_single;Cs_H_out_2H +""", +) + +entry( + index = 354, + label = "CCCC[CH2]-2 <=> CCCC[CH2]-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.28e+11, 's^-1'), + n = -1.05, + Ea = (49.2038, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + longDesc = +u""" +[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. +Currans's estimation in his reaction type 5. C7H15 + +Checked By Paul Green + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R5H_SSSS;C_rad_out_single;Cs_H_out_2H +""", +) + +entry( + index = 355, + label = "C[CH2] <=> C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.45e+09, 's^-1'), + n = 1.12, + Ea = (161.921, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_S;C_rad_out_2H;Cs_H_out_2H +""", +) + +entry( + index = 356, + label = "C6H13-6 <=> C6H13-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.28e+10, 's^-1'), + n = 0.97, + Ea = (161.084, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_S;C_rad_out_Cs2;Cs_H_out_Cs2 +""", +) + +entry( + index = 357, + label = "C4H9-6 <=> C4H9-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.38e+09, 's^-1'), + n = 0.88, + Ea = (158.992, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 358, + label = "C2H3 <=> C2H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.28e+10, 's^-1'), + n = 0.86, + Ea = (191.209, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH +""", +) + +entry( + index = 359, + label = "C4H7-10 <=> C4H7-10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.94e+11, 's^-1'), + n = 0.69, + Ea = (186.606, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd +""", +) + +entry( + index = 360, + label = "C[CH2] <=> C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.25e+11, 's^-1'), + n = 0.6, + Ea = (184.096, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 361, + label = "C[CH2] <=> C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.72e+12, 's^-1'), + n = 0.37, + Ea = (174.054, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +""", +) + +entry( + index = 362, + label = "C[CH2] <=> C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.69e+11, 's^-1'), + n = 0.51, + Ea = (181.167, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_S_cy3;C_rad_out_Cs2;Cs_H_out_Cs2 +""", +) + +entry( + index = 363, + label = "C[CH2] <=> C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.56e+12, 's^-1'), + n = 0.24, + Ea = (163.176, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_S_cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +""", +) + +entry( + index = 364, + label = "C[CH2] <=> C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.49e+10, 's^-1'), + n = 0.79, + Ea = (178.238, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_S_cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 365, + label = "C[CH2] <=> C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.71e+11, 's^-1'), + n = 0.61, + Ea = (175.31, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 366, + label = "C[CH2] <=> C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.72e+12, 's^-1'), + n = 0.26, + Ea = (164.013, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +""", +) + +entry( + index = 367, + label = "C[CH2] <=> C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.88e+11, 's^-1'), + n = 0.51, + Ea = (174.473, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R2H_S_cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 368, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.76e+08, 's^-1'), + n = 1.17, + Ea = (153.553, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_2H +""", +) + +entry( + index = 369, + label = "C5H11-7 <=> C5H11-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.5e+08, 's^-1'), + n = 1.01, + Ea = (152.298, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 370, + label = "C7H15-2 <=> C7H15-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.78e+08, 's^-1'), + n = 1, + Ea = (147.695, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2 +""", +) + +entry( + index = 371, + label = "C:C(C)[CH2] <=> C:C(C)[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.93e+09, 's^-1'), + n = 1.26, + Ea = (221.334, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H +""", +) + +entry( + index = 372, + label = "C6H11-24 <=> C6H11-24", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.21e+10, 's^-1'), + n = 0.91, + Ea = (205.016, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 373, + label = "C8H15-8 <=> C8H15-8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.76e+09, 's^-1'), + n = 1.18, + Ea = (183.259, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_Cs2 +""", +) + +entry( + index = 374, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.62e+10, 's^-1'), + n = 0.69, + Ea = (146.858, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H +""", +) + +entry( + index = 375, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.04e+10, 's^-1'), + n = 0.71, + Ea = (146.022, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy3;C_rad_out_2H;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 376, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.16e+11, 's^-1'), + n = 0.26, + Ea = (140.164, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 377, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.63e+08, 's^-1'), + n = 1.01, + Ea = (189.954, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 378, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.26e+13, 's^-1'), + n = 0.26, + Ea = (134.306, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +""", +) + +entry( + index = 379, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.68e+07, 's^-1'), + n = 1.42, + Ea = (193.719, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy3;C_rad_out_Cs2;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 380, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.9e+10, 's^-1'), + n = 0.57, + Ea = (166.523, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H +""", +) + +entry( + index = 381, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.43e+09, 's^-1'), + n = 0.93, + Ea = (160.247, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy4;C_rad_out_2H;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 382, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.9e+11, 's^-1'), + n = 0.27, + Ea = (158.574, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 383, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.59e+08, 's^-1'), + n = 1.2, + Ea = (166.105, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 384, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.63e+12, 's^-1'), + n = -0.04, + Ea = (154.808, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +""", +) + +entry( + index = 385, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.19e+07, 's^-1'), + n = 1.55, + Ea = (167.778, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 386, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.85e+10, 's^-1'), + n = 0.6, + Ea = (170.707, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H +""", +) + +entry( + index = 387, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.25e+09, 's^-1'), + n = 0.99, + Ea = (145.603, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy5;C_rad_out_2H;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 388, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.67e+11, 's^-1'), + n = 0.29, + Ea = (159.829, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 389, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.42e+08, 's^-1'), + n = 1.14, + Ea = (150.624, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 390, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.42e+11, 's^-1'), + n = 0.12, + Ea = (156.482, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +""", +) + +entry( + index = 391, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.58e+06, 's^-1'), + n = 1.78, + Ea = (166.105, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 392, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.64e+09, 's^-1'), + n = 0.84, + Ea = (27.196, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_2H +""", +) + +entry( + index = 393, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.02e+10, 's^-1'), + n = 0.56, + Ea = (178.657, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy3;C_rad_out_2H;Cs_H_out_Cs2 +""", +) + +entry( + index = 394, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.22e+11, 's^-1'), + n = 0.4, + Ea = (145.603, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 395, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.34e+09, 's^-1'), + n = 0.81, + Ea = (182.422, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +""", +) + +entry( + index = 396, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.72e+12, 's^-1'), + n = -0.04, + Ea = (139.746, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_Cs2 +""", +) + +entry( + index = 397, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.61e+08, 's^-1'), + n = 1.26, + Ea = (175.728, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy3;C_rad_out_Cs2;Cs_H_out_Cs2 +""", +) + +entry( + index = 398, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.78e+11, 's^-1'), + n = 0.29, + Ea = (227.191, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_13cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 399, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.48e+10, 's^-1'), + n = 0.6, + Ea = (228.446, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_13cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 400, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.66e+12, 's^-1'), + n = 0, + Ea = (215.058, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_13cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +""", +) + +entry( + index = 401, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.55e+11, 's^-1'), + n = 0.37, + Ea = (216.313, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_13cy4;C_rad_out_Cs2;Cs_H_out_Cs2 +""", +) + +entry( + index = 402, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.36e+11, 's^-1'), + n = 0.46, + Ea = (197.485, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_13cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 403, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.72e+09, 's^-1'), + n = 0.86, + Ea = (197.485, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_13cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 404, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.1e+12, 's^-1'), + n = 0.23, + Ea = (185.77, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_13cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +""", +) + +entry( + index = 405, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.07e+10, 's^-1'), + n = 0.62, + Ea = (181.586, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_13cy5;C_rad_out_Cs2;Cs_H_out_Cs2 +""", +) + +entry( + index = 406, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.84e+09, 's^-1'), + n = 1.05, + Ea = (171.962, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_2H +""", +) + +entry( + index = 407, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.51e+09, 's^-1'), + n = 0.86, + Ea = (140.164, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy5;C_rad_out_2H;Cs_H_out_Cs2 +""", +) + +entry( + index = 408, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.04e+09, 's^-1'), + n = 0.74, + Ea = (162.339, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 409, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.95e+09, 's^-1'), + n = 0.88, + Ea = (146.858, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +""", +) + +entry( + index = 410, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.44e+10, 's^-1'), + n = 0.74, + Ea = (156.9, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_Cs2 +""", +) + +entry( + index = 411, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.85e+07, 's^-1'), + n = 1.46, + Ea = (152.298, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy5;C_rad_out_Cs2;Cs_H_out_Cs2 +""", +) + +entry( + index = 412, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.28e+08, 's^-1'), + n = 1.07, + Ea = (170.289, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_2H +""", +) + +entry( + index = 413, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.93e+10, 's^-1'), + n = 0.75, + Ea = (152.716, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy4;C_rad_out_2H;Cs_H_out_Cs2 +""", +) + +entry( + index = 414, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.41e+09, 's^-1'), + n = 0.77, + Ea = (162.339, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC +""", +) + +entry( + index = 415, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.96e+09, 's^-1'), + n = 0.96, + Ea = (160.666, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +""", +) + +entry( + index = 416, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.37e+10, 's^-1'), + n = 0.62, + Ea = (157.318, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_Cs2 +""", +) + +entry( + index = 417, + label = "CC[CH2] <=> CC[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.96e+07, 's^-1'), + n = 1.46, + Ea = (164.85, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", + longDesc = +u""" +Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) + +Degeneracy not recalculated + +Converted to training reaction from rate rule: R3H_SS_23cy4;C_rad_out_Cs2;Cs_H_out_Cs2 +""", +) + +entry( + index = 418, + label = "CCCCC[CH2]-2 <=> CCCCC[CH2]-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (10500, 's^-1'), + n = 2.14, + Ea = (66.8185, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R6H_SSSSS_bicyclopentane;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe +""", +) + +entry( + index = 419, + label = "CC:C[CH2] <=> CC:C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e+10, 's^-1'), + n = 0, + Ea = (418.4, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 11, + shortDesc = u"""estimate""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R4H_SMS;Y_rad_out;XH_out +""", +) + +entry( + index = 420, + label = "CCCCC[CH2]-2 <=> CCCCC[CH2]-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.28e+11, 's^-1'), + n = -1.05, + Ea = (49.2038, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 11, + shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R6H_SSSSS;C_rad_out_single;Cs_H_out_2H +""", +) + +entry( + index = 421, + label = "CCC[CH2]-2 <=> CCC[CH2]-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1e-10, 's^-1'), + n = 0, + Ea = (0, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""Aaron Vandeputte guess""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: R4H_MMS;Cd_rad_out;Cs_H_out +""", +) + From 78b9b3614aca60f057fa79f624e8e46d4f3c09b7 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 15:39:43 -0400 Subject: [PATCH 37/68] SubstitutionS symmetric reactions rules to training reactions --- .../kinetics/families/SubstitutionS/rules.py | 30 - .../SubstitutionS/training/dictionary.txt | 2962 ++++++++--------- .../SubstitutionS/training/reactions.py | 316 +- 3 files changed, 1650 insertions(+), 1658 deletions(-) diff --git a/input/kinetics/families/SubstitutionS/rules.py b/input/kinetics/families/SubstitutionS/rules.py index 170aa1c957..c44c5b70a3 100644 --- a/input/kinetics/families/SubstitutionS/rules.py +++ b/input/kinetics/families/SubstitutionS/rules.py @@ -21,33 +21,3 @@ shortDesc = u"""Default""", ) -entry( - index = 37, - label = "S-HCs(HHH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (5130, 'cm^3/(mol*s)'), - n = 2.54, - alpha = 0, - E0 = (13.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - -entry( - index = 113, - label = "S-HCs(HHH);CsJ-HHH", - kinetics = ArrheniusEP( - A = (5540, 'cm^3/(mol*s)'), - n = 2.52, - alpha = 0, - E0 = (13.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", -) - diff --git a/input/kinetics/families/SubstitutionS/training/dictionary.txt b/input/kinetics/families/SubstitutionS/training/dictionary.txt index ab1ae7141f..e30195b6f7 100644 --- a/input/kinetics/families/SubstitutionS/training/dictionary.txt +++ b/input/kinetics/families/SubstitutionS/training/dictionary.txt @@ -1,107 +1,12 @@ -H -multiplicity 2 -1 *3 H u1 p0 c0 - -CH4S -1 *1 S u0 p2 c0 {2,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} - -H2S -1 *1 S u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 *3 H u0 p0 c0 {1,S} - -CH3 -multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -C2H6S -1 *1 S u0 p2 c0 {2,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +CH4S3-6 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *3 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} - -C2H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C3H8S -1 *1 S u0 p2 c0 {2,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {1,S} - -C3H7 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} - -C4H10S -1 *1 S u0 p2 c0 {2,S} {15,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} - -C4H9 -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} C2H4S 1 *1 S u0 p2 c0 {2,S} {7,S} @@ -112,79 +17,10 @@ C2H4S 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {1,S} -C2H3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -C3H6S -1 *1 S u0 p2 c0 {3,S} {10,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} - -C3H5 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 *2 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -C3H6S-2 -1 *1 S u0 p2 c0 {2,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,D} {7,S} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} - -C3H5-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -C4H8S -1 *1 S u0 p2 c0 {2,S} {13,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {10,S} -5 C u0 p0 c0 {4,D} {11,S} {12,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {1,S} - -C4H7 +C4H7-2 multiplicity 2 1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} 3 C u0 p0 c0 {2,S} {4,D} {9,S} 4 C u0 p0 c0 {3,D} {10,S} {11,S} 5 H u0 p0 c0 {1,S} @@ -195,252 +31,110 @@ multiplicity 2 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -C5H10S -1 *1 S u0 p2 c0 {2,S} {16,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {5,D} {14,S} {15,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {1,S} - -C5H9 +C5H7-2 multiplicity 2 1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} 2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} -C3H4S -1 *1 S u0 p2 c0 {2,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} +CH4S3 +1 S u0 p2 c0 {2,S} {4,S} +2 *1 S u0 p2 c0 {1,S} {3,S} +3 *2 S u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} -C3H3 -multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +CH4S2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} -C4H6S -1 *1 S u0 p2 c0 {2,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +C3H8S-6 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -C4H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +C3H6S-11 +1 *1 S u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {1,S} -C5H8S -1 *1 S u0 p2 c0 {2,S} {13,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {14,S} -7 H u0 p0 c0 {3,S} +C6H12S-4 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} -C5H7 +C5H9-2 multiplicity 2 1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} 2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {12,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} - -C2H6S-2 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} - -CH4S-2 -1 *1 S u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *3 H u0 p0 c0 {1,S} - -C3H8S-2 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C4H10S-2 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C5H12S -1 *1 S u0 p2 c0 {2,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} - -C3H6S-3 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -3 *2 C u0 p0 c0 {1,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C4H8S-2 -1 *1 S u0 p2 c0 {3,S} {4,S} -2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {4,D} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -C4H8S-3 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {4,D} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -C5H10S-2 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {5,D} {15,S} {16,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -C6H12S +C6H12S-2 1 *1 S u0 p2 c0 {2,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} 4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} 6 C u0 p0 c0 {2,S} {7,D} {17,S} 7 C u0 p0 c0 {6,D} {18,S} {19,S} 8 H u0 p0 c0 {3,S} @@ -456,43 +150,14 @@ C6H12S 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} -C4H6S-2 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} - -C5H8S-2 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {14,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} - -C6H10S +C6H12S-3 1 *1 S u0 p2 c0 {2,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} 4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} 5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {7,T} -7 C u0 p0 c0 {6,T} {17,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} @@ -502,53 +167,66 @@ C6H10S 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} -C3H8S-3 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +C5H8S +1 *1 S u0 p2 c0 {2,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} -C2H6S-3 -1 *1 S u0 p2 c0 {2,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C3H4S-4 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} -C4H10S-3 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +C3H4S-3 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} -C3H8S-4 +C3H4S-2 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} + +C3H8S 1 *1 S u0 p2 c0 {2,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} 4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} 5 H u0 p0 c0 {2,S} @@ -558,48 +236,93 @@ C3H8S-4 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} -C5H12S-2 -1 *1 S u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +H +multiplicity 2 +1 *3 H u1 p0 c0 -C4H10S-4 -1 *1 S u0 p2 c0 {2,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +C2H6S3-2 +1 *3 S u0 p2 c0 {3,S} {4,S} +2 S u0 p2 c0 {3,S} {5,S} +3 *1 S u0 p2 c0 {1,S} {2,S} +4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +CHO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +HS2 +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 *2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C2H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H6S2-4 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 *3 H u0 p0 c0 {1,S} -C3H6S-4 +CH3S-2 +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C3H6S-12 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {1,S} + +C3H5-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H6S-10 1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} 3 C u0 p0 c0 {1,S} {4,D} {8,S} 4 C u0 p0 c0 {3,D} {9,S} {10,S} 5 H u0 p0 c0 {2,S} @@ -609,6 +332,28 @@ C3H6S-4 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} +C3H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C3H5-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + C2H4S-2 1 *1 S u0 p2 c0 {2,S} {7,S} 2 C u0 p0 c0 {1,S} {3,D} {4,S} @@ -618,363 +363,323 @@ C2H4S-2 6 H u0 p0 c0 {3,S} 7 *3 H u0 p0 c0 {1,S} -C4H8S-4 -1 *1 S u0 p2 c0 {3,S} {4,S} -2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {4,D} {12,S} {13,S} +C2H4S-3 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +C2H4S-4 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {1,S} + +C2H6S-6 +1 *1 S u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} + +C4H6S +1 *1 S u0 p2 c0 {2,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} -C3H6S-5 -1 *1 S u0 p2 c0 {3,S} {10,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 *3 H u0 p0 c0 {1,S} - -C4H8S-5 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {4,D} {12,S} {13,S} +C4H6S-6 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} -C3H6S-6 +C3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C4H6S-4 1 *1 S u0 p2 c0 {2,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,D} {7,S} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} -C5H10S-3 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {5,D} {15,S} {16,S} +C3H5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *2 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C4H6S-2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} -C4H8S-6 -1 *1 S u0 p2 c0 {2,S} {13,S} +C3H3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +HS +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C4H6S-8 +1 *1 S u0 p2 c0 {2,S} {10,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {10,S} -5 C u0 p0 c0 {4,D} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 *3 H u0 p0 c0 {1,S} -C6H12S-2 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {18,S} {19,S} +C4H10S-8 +1 *1 S u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +15 *2 H u0 p0 c0 {1,S} -C5H10S-4 -1 *1 S u0 p2 c0 {2,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {5,D} {14,S} {15,S} +C4H10S-9 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C4H6S-3 +C3H6S-9 1 *1 S u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} - -C3H4S-2 -1 *1 S u0 p2 c0 {2,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -C5H8S-3 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {14,S} -7 H u0 p0 c0 {2,S} +C4H10S-2 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C4H6S-4 -1 *1 S u0 p2 c0 {2,S} {10,S} +C4H10S-3 +1 *1 S u0 p2 c0 {2,S} {5,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {5,S} - -C6H10S-2 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {7,T} -7 C u0 p0 c0 {6,T} {17,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -C5H8S-4 -1 *1 S u0 p2 c0 {2,S} {13,S} +C4H10S-4 +1 *1 S u0 p2 c0 {2,S} {15,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {14,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 *3 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} - -CH3-2 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {1,S} -CH4S-3 -1 *1 S u0 p2 c0 {2,S} {6,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} - -CH4S2 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {7,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} - -H2S2 -1 S u0 p2 c0 {2,S} {3,S} -2 *1 S u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 *3 H u0 p0 c0 {2,S} +C4H10S-5 +1 *1 S u0 p2 c0 {2,S} {15,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -C2H6S2 -1 S u0 p2 c0 {2,S} {3,S} -2 *1 S u0 p2 c0 {1,S} {4,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} +C4H10S-6 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} - -CH4S2-2 -1 S u0 p2 c0 {2,S} {3,S} -2 *1 S u0 p2 c0 {1,S} {7,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *3 H u0 p0 c0 {2,S} - -H2S2-2 -1 *2 S u0 p2 c0 {2,S} {4,S} -2 *1 S u0 p2 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {1,S} - -HS -multiplicity 2 -1 *2 S u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CH4S2-3 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 S u0 p2 c0 {1,S} {7,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} - -CH4S2-4 -1 *2 S u0 p2 c0 {2,S} {3,S} -2 *1 S u0 p2 c0 {1,S} {7,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -CH3S -multiplicity 2 -1 *2 S u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +C4H10S-7 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C2H6S2-2 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 S u0 p2 c0 {1,S} {4,S} -3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {3,S} +C3H8S-8 +1 *1 S u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *2 H u0 p0 c0 {1,S} -C2H6S-4 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +CH4S3-8 +1 *3 S u0 p2 c0 {2,S} {4,S} +2 *1 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {8,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -H2S3 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {5,S} -3 *2 S u0 p2 c0 {1,S} {4,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {2,S} - -H2S3-2 -1 *2 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {5,S} -3 *1 S u0 p2 c0 {1,S} {4,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {2,S} - -HS2 -multiplicity 2 -1 S u0 p2 c0 {2,S} {3,S} -2 *2 S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -CH4S3 +CH4S3-5 1 S u0 p2 c0 {2,S} {4,S} 2 *1 S u0 p2 c0 {1,S} {3,S} -3 *2 S u0 p2 c0 {2,S} {8,S} +3 *3 S u0 p2 c0 {2,S} {8,S} 4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} 5 H u0 p0 c0 {4,S} 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {3,S} -CH4S3-2 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 *2 S u0 p2 c0 {1,S} {3,S} +CH4S3-4 +1 *2 S u0 p2 c0 {2,S} {4,S} +2 *1 S u0 p2 c0 {1,S} {3,S} 3 S u0 p2 c0 {2,S} {8,S} 4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} 5 H u0 p0 c0 {4,S} @@ -982,6 +687,62 @@ CH4S3-2 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {3,S} +C3H8S-3 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C3H8S-2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C3H8S-5 +1 *1 S u0 p2 c0 {2,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C3H8S-4 +1 *1 S u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 *3 H u0 p0 c0 {1,S} + CH4S3-3 1 *1 S u0 p2 c0 {2,S} {4,S} 2 S u0 p2 c0 {1,S} {3,S} @@ -992,16 +753,9 @@ CH4S3-3 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {3,S} -H2S3-3 -1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *1 S u0 p2 c0 {1,S} {5,S} -4 H u0 p0 c0 {2,S} -5 *3 H u0 p0 c0 {3,S} - -CH4S3-4 -1 *2 S u0 p2 c0 {2,S} {4,S} -2 *1 S u0 p2 c0 {1,S} {3,S} +CH4S3-2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *2 S u0 p2 c0 {1,S} {3,S} 3 S u0 p2 c0 {2,S} {8,S} 4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} 5 H u0 p0 c0 {4,S} @@ -1009,210 +763,76 @@ CH4S3-4 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {3,S} -C2H6S3 -1 S u0 p2 c0 {3,S} {5,S} -2 *2 S u0 p2 c0 {3,S} {4,S} -3 *1 S u0 p2 c0 {1,S} {2,S} -4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} - -CH4S2-5 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {7,S} -3 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} - -C2H6S2-3 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} +C4H8S-12 +1 *1 S u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {1,S} -H2S-2 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 *2 H u0 p0 c0 {1,S} - -H-2 -multiplicity 2 -1 *2 H u1 p0 c0 - -C2H5-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C2H6S-5 -1 *1 S u0 p2 c0 {2,S} {9,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} - -C3H7-2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +C4H8S-10 +1 *1 S u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} - -C3H8S-5 -1 *1 S u0 p2 c0 {2,S} {12,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {1,S} - -C4H9-2 -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -C4H10S-5 -1 *1 S u0 p2 c0 {2,S} {15,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +C4H8S-11 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} -C2H3-2 +CH3S multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *3 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -C2H4S-3 -1 *1 S u0 p2 c0 {2,S} {7,S} -2 *3 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {6,S} +1 *2 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {1,S} - -C3H5-3 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 *3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -C3H6S-7 -1 *1 S u0 p2 c0 {3,S} {10,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 *3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} - -C3H5-4 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -C3H6S-8 -1 *1 S u0 p2 c0 {2,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,D} {7,S} -4 C u0 p0 c0 {3,D} {8,S} {9,S} +C3H8S-7 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} - -C4H7-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -C4H8S-7 +C4H8S 1 *1 S u0 p2 c0 {2,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} 4 C u0 p0 c0 {2,S} {5,D} {10,S} 5 C u0 p0 c0 {4,D} {11,S} {12,S} @@ -1225,224 +845,148 @@ C4H8S-7 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {1,S} -C5H9-2 +C3H6S +1 *1 S u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C2H3 multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} -C5H10S-5 -1 *1 S u0 p2 c0 {2,S} {16,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {5,D} {14,S} {15,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {1,S} - -C3H3-2 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +H2S3-5 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *1 S u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} -C3H4S-3 -1 *1 S u0 p2 c0 {2,S} {7,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} +H2S3-4 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u0 p2 c0 {1,S} {4,S} +3 S u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} -C4H5-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +H2S3-6 +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *1 S u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {3,S} -C4H6S-5 -1 *1 S u0 p2 c0 {2,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {5,S} +H2S3-3 +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *1 S u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {3,S} -C5H7-2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} +H2S3-2 +1 *2 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {5,S} +3 *1 S u0 p2 c0 {1,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} -C5H8S-5 -1 *1 S u0 p2 c0 {2,S} {13,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +C5H8S-7 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} 5 C u0 p0 c0 {2,S} {6,T} 6 C u0 p0 c0 {5,T} {14,S} -7 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} -CH4S-4 -1 *1 S u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *2 H u0 p0 c0 {1,S} - -C3H8S-6 +C5H8S-6 1 *1 S u0 p2 c0 {2,S} {4,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} -C4H10S-6 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +C5H8S-5 +1 *1 S u0 p2 c0 {2,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} 4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} -C5H12S-3 -1 *1 S u0 p2 c0 {2,S} {6,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +C5H8S-4 +1 *1 S u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} 4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} - -C3H6S-9 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -3 *3 C u0 p0 c0 {1,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C4H8S-8 -1 *1 S u0 p2 c0 {3,S} {4,S} -2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {4,D} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} -C4H8S-9 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {4,D} {12,S} {13,S} -6 H u0 p0 c0 {2,S} +C5H8S-3 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} -C5H10S-6 +C5H8S-2 1 *1 S u0 p2 c0 {2,S} {4,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} 3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} 4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {5,D} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {14,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} @@ -1450,80 +994,92 @@ C5H10S-6 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} -C6H12S-3 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {18,S} {19,S} +C4H6S-7 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {5,S} -C4H6S-6 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +CH2OS +1 *1 S u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +C2H6S-4 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C2H6S-5 +1 *1 S u0 p2 c0 {2,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C3H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C4H6S-5 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} 4 C u0 p0 c0 {2,S} {5,T} 5 C u0 p0 c0 {4,T} {11,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {5,S} -C5H8S-6 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {14,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +H-2 +multiplicity 2 +1 *2 H u1 p0 c0 -C6H10S-3 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {7,T} -7 C u0 p0 c0 {6,T} {17,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} +C2H6S-2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} -C2H6S-6 +C2H6S-3 1 *1 S u0 p2 c0 {2,S} {9,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} @@ -1532,43 +1088,74 @@ C2H6S-6 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {1,S} -C3H8S-7 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -5 H u0 p0 c0 {2,S} +C2H3-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C4H6S-3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} -C3H8S-8 -1 *1 S u0 p2 c0 {2,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +C5H12S +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 *2 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} -C4H10S-7 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +CH4S +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +C5H12S-3 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} 4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} @@ -1578,23 +1165,50 @@ C4H10S-7 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} -C4H10S-8 -1 *1 S u0 p2 c0 {2,S} {15,S} +C5H12S-2 +1 *1 S u0 p2 c0 {2,S} {6,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {3,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 *2 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 *2 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C6H12S +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {18,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} C5H12S-4 1 *1 S u0 p2 c0 {2,S} {6,S} @@ -1616,43 +1230,84 @@ C5H12S-4 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} -C2H4S-4 -1 *1 S u0 p2 c0 {2,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *2 H u0 p0 c0 {1,S} +CH3-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} -C3H6S-10 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +HS2-2 +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} -C3H6S-11 -1 *1 S u0 p2 c0 {3,S} {10,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} +C3H4S +1 *1 S u0 p2 c0 {2,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} + +H2S-2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} + +C4H8S-8 +1 *1 S u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -C4H8S-10 +C4H8S-9 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C4H9-2 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C4H8S-4 1 *1 S u0 p2 c0 {3,S} {4,S} 2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -3 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} 4 C u0 p0 c0 {1,S} {2,S} {5,D} 5 C u0 p0 c0 {4,D} {12,S} {13,S} 6 H u0 p0 c0 {2,S} @@ -1664,22 +1319,10 @@ C4H8S-10 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -C3H6S-12 -1 *1 S u0 p2 c0 {2,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,D} {7,S} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 *2 H u0 p0 c0 {1,S} - -C4H8S-11 +C4H8S-5 1 *1 S u0 p2 c0 {2,S} {3,S} 2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} 4 C u0 p0 c0 {2,S} {5,D} {11,S} 5 C u0 p0 c0 {4,D} {12,S} {13,S} 6 H u0 p0 c0 {2,S} @@ -1691,7 +1334,7 @@ C4H8S-11 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -C4H8S-12 +C4H8S-6 1 *1 S u0 p2 c0 {2,S} {13,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} @@ -1704,120 +1347,128 @@ C4H8S-12 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} -13 *2 H u0 p0 c0 {1,S} - -C5H10S-7 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {5,D} {15,S} {16,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {1,S} -C5H10S-8 -1 *1 S u0 p2 c0 {2,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +C4H8S-7 +1 *1 S u0 p2 c0 {2,S} {13,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {5,D} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 *2 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} -C6H12S-4 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {18,S} {19,S} -8 H u0 p0 c0 {3,S} +C4H8S-2 +1 *1 S u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} - -C3H4S-4 -1 *1 S u0 p2 c0 {2,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -C4H6S-7 +C4H8S-3 1 *1 S u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -3 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -C4H6S-8 +C3H6S-7 +1 *1 S u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H6S-6 1 *1 S u0 p2 c0 {2,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 *2 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {1,S} -C5H8S-7 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {14,S} +C3H6S-5 +1 *1 S u0 p2 c0 {3,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *3 H u0 p0 c0 {1,S} + +C3H6S-4 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -C5H8S-8 -1 *1 S u0 p2 c0 {2,S} {13,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +C3H6S-3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C3H6S-2 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C5H8S-8 +1 *1 S u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} 4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} 5 C u0 p0 c0 {2,S} {6,T} @@ -1831,14 +1482,105 @@ C5H8S-8 13 *2 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {6,S} -C6H10S-4 -1 *1 S u0 p2 c0 {2,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +H2S +1 *1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *3 H u0 p0 c0 {1,S} + +C3H6S-8 +1 *1 S u0 p2 c0 {2,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +C3H3-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C2H6S +1 *1 S u0 p2 c0 {2,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C5H10S-8 +1 *1 S u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 *2 H u0 p0 c0 {1,S} + +C5H10S-5 +1 *1 S u0 p2 c0 {2,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} + +C5H10S-4 +1 *1 S u0 p2 c0 {2,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 *3 H u0 p0 c0 {1,S} + +C5H10S-7 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} 3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {2,S} {7,T} -7 C u0 p0 c0 {6,T} {17,S} +4 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} @@ -1846,55 +1588,83 @@ C6H10S-4 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -H2S2-3 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +C5H10S-6 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -CH4S2-6 +C5H10S-3 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C5H10S-2 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +CH4S2-2 1 S u0 p2 c0 {2,S} {3,S} 2 *1 S u0 p2 c0 {1,S} {7,S} 3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} -7 *2 H u0 p0 c0 {2,S} - -HS-2 -multiplicity 2 -1 *3 S u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -H2S2-4 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *3 S u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {2,S} -CH4S2-7 +CH4S2-3 1 *1 S u0 p2 c0 {2,S} {3,S} -2 *3 S u0 p2 c0 {1,S} {7,S} +2 *2 S u0 p2 c0 {1,S} {7,S} 3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} -CH3S-2 -multiplicity 2 -1 *3 S u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} - -CH4S2-8 -1 *3 S u0 p2 c0 {2,S} {3,S} +CH4S2-4 +1 *2 S u0 p2 c0 {2,S} {3,S} 2 *1 S u0 p2 c0 {1,S} {7,S} 3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} 4 H u0 p0 c0 {3,S} @@ -1902,91 +1672,180 @@ CH4S2-8 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} -C2H6S2-4 -1 *3 S u0 p2 c0 {2,S} {3,S} -2 *1 S u0 p2 c0 {1,S} {4,S} -3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -H2S3-4 +CH4S2-5 1 *1 S u0 p2 c0 {2,S} {3,S} -2 *3 S u0 p2 c0 {1,S} {4,S} -3 S u0 p2 c0 {1,S} {5,S} -4 H u0 p0 c0 {2,S} +2 S u0 p2 c0 {1,S} {7,S} +3 *3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} -HS2-2 -multiplicity 2 +CH4S2-6 1 S u0 p2 c0 {2,S} {3,S} -2 *3 S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -H2S3-5 -1 *3 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *1 S u0 p2 c0 {1,S} {5,S} -4 H u0 p0 c0 {2,S} +2 *1 S u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {2,S} -CH4S3-5 -1 S u0 p2 c0 {2,S} {4,S} -2 *1 S u0 p2 c0 {1,S} {3,S} -3 *3 S u0 p2 c0 {2,S} {8,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {3,S} +CH4S2-7 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} -CH4S3-6 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 *3 S u0 p2 c0 {1,S} {3,S} -3 S u0 p2 c0 {2,S} {8,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {3,S} +C5H10S +1 *1 S u0 p2 c0 {2,S} {16,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {1,S} -H2S3-6 +C4H10S +1 *1 S u0 p2 c0 {2,S} {15,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C2H6OS +1 *1 S u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +H2S3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {5,S} +3 *2 S u0 p2 c0 {1,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +H2S2 1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *1 S u0 p2 c0 {1,S} {5,S} -4 H u0 p0 c0 {2,S} -5 *2 H u0 p0 c0 {3,S} +2 *1 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {2,S} -CH4S3-7 -1 *1 S u0 p2 c0 {2,S} {4,S} -2 S u0 p2 c0 {1,S} {3,S} -3 S u0 p2 c0 {2,S} {8,S} -4 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {3,S} +C6H10S-4 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} -CH4S3-8 -1 *3 S u0 p2 c0 {2,S} {4,S} -2 *1 S u0 p2 c0 {1,S} {3,S} -3 S u0 p2 c0 {2,S} {8,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {3,S} +C6H10S-2 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} -C2H6S3-2 -1 *3 S u0 p2 c0 {3,S} {4,S} -2 S u0 p2 c0 {3,S} {5,S} +C6H10S-3 +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +C2H6S2 +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C2H6S3 +1 S u0 p2 c0 {3,S} {5,S} +2 *2 S u0 p2 c0 {3,S} {4,S} 3 *1 S u0 p2 c0 {1,S} {2,S} -4 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {4,S} @@ -1994,47 +1853,151 @@ C2H6S3-2 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} -C4H10S-9 +C6H10S +1 *1 S u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {7,T} +7 C u0 p0 c0 {6,T} {17,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +C2H6S2-3 1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} -3 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {2,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} + +C2H6S2-2 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 S u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C5H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} + +C5H9 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -CH2OS -1 *1 S u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {3,D} -3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} +C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} 5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -CHO +C4H7 multiplicity 2 -1 O u0 p2 c0 {2,D} -2 *2 C u1 p0 c0 {1,D} {3,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +HS-2 +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH4S-3 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} 3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} -C2H6OS -1 *1 S u0 p2 c0 {3,S} {9,S} -2 O u0 p2 c0 {3,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +CH4S-2 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} + +CH4S-4 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} C2H5O multiplicity 2 @@ -2047,3 +2010,40 @@ multiplicity 2 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {1,S} +H2S2-2 +1 *2 S u0 p2 c0 {2,S} {4,S} +2 *1 S u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} + +H2S2-3 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H2S2-4 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH4S2-8 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 *1 S u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CH4S3-7 +1 *1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {8,S} +4 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/SubstitutionS/training/reactions.py b/input/kinetics/families/SubstitutionS/training/reactions.py index af711714b7..f7ee4a7e41 100644 --- a/input/kinetics/families/SubstitutionS/training/reactions.py +++ b/input/kinetics/families/SubstitutionS/training/reactions.py @@ -8,7 +8,7 @@ group additivity values in this file. """ entry( - index = 1, + index = 0, label = "H + CH4S <=> H2S + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -28,7 +28,7 @@ ) entry( - index = 2, + index = 1, label = "H + C2H6S <=> H2S + C2H5", degeneracy = 1.0, kinetics = Arrhenius( @@ -48,7 +48,7 @@ ) entry( - index = 3, + index = 2, label = "H + C3H8S <=> H2S + C3H7", degeneracy = 1.0, kinetics = Arrhenius( @@ -68,7 +68,7 @@ ) entry( - index = 4, + index = 3, label = "H + C4H10S <=> H2S + C4H9", degeneracy = 1.0, kinetics = Arrhenius( @@ -88,7 +88,7 @@ ) entry( - index = 5, + index = 4, label = "H + C2H4S <=> H2S + C2H3", degeneracy = 1.0, kinetics = Arrhenius( @@ -108,7 +108,7 @@ ) entry( - index = 6, + index = 5, label = "H + C3H6S <=> H2S + C3H5", degeneracy = 1.0, kinetics = Arrhenius( @@ -128,7 +128,7 @@ ) entry( - index = 7, + index = 6, label = "H + C3H6S-2 <=> H2S + C3H5-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -148,7 +148,7 @@ ) entry( - index = 8, + index = 7, label = "H + C4H8S <=> H2S + C4H7", degeneracy = 1.0, kinetics = Arrhenius( @@ -168,7 +168,7 @@ ) entry( - index = 9, + index = 8, label = "H + C5H10S <=> H2S + C5H9", degeneracy = 1.0, kinetics = Arrhenius( @@ -188,7 +188,7 @@ ) entry( - index = 10, + index = 9, label = "H + C3H4S <=> H2S + C3H3", degeneracy = 1.0, kinetics = Arrhenius( @@ -208,7 +208,7 @@ ) entry( - index = 11, + index = 10, label = "H + C4H6S <=> H2S + C4H5", degeneracy = 1.0, kinetics = Arrhenius( @@ -228,7 +228,7 @@ ) entry( - index = 12, + index = 11, label = "H + C5H8S <=> H2S + C5H7", degeneracy = 1.0, kinetics = Arrhenius( @@ -248,7 +248,7 @@ ) entry( - index = 13, + index = 12, label = "H + C2H6S-2 <=> CH4S-2 + CH3", degeneracy = 2.0, kinetics = Arrhenius( @@ -268,7 +268,7 @@ ) entry( - index = 14, + index = 13, label = "H + C3H8S-2 <=> CH4S-2 + C2H5", degeneracy = 1.0, kinetics = Arrhenius( @@ -288,7 +288,7 @@ ) entry( - index = 15, + index = 14, label = "H + C4H10S-2 <=> CH4S-2 + C3H7", degeneracy = 1.0, kinetics = Arrhenius( @@ -308,7 +308,7 @@ ) entry( - index = 16, + index = 15, label = "H + C5H12S <=> CH4S-2 + C4H9", degeneracy = 1.0, kinetics = Arrhenius( @@ -328,7 +328,7 @@ ) entry( - index = 17, + index = 16, label = "H + C3H6S-3 <=> CH4S-2 + C2H3", degeneracy = 1.0, kinetics = Arrhenius( @@ -348,7 +348,7 @@ ) entry( - index = 18, + index = 17, label = "H + C4H8S-2 <=> CH4S-2 + C3H5", degeneracy = 1.0, kinetics = Arrhenius( @@ -368,7 +368,7 @@ ) entry( - index = 19, + index = 18, label = "H + C4H8S-3 <=> CH4S-2 + C3H5-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -388,7 +388,7 @@ ) entry( - index = 20, + index = 19, label = "H + C5H10S-2 <=> CH4S-2 + C4H7", degeneracy = 1.0, kinetics = Arrhenius( @@ -408,7 +408,7 @@ ) entry( - index = 21, + index = 20, label = "H + C6H12S <=> CH4S-2 + C5H9", degeneracy = 1.0, kinetics = Arrhenius( @@ -428,7 +428,7 @@ ) entry( - index = 22, + index = 21, label = "H + C4H6S-2 <=> CH4S-2 + C3H3", degeneracy = 1.0, kinetics = Arrhenius( @@ -448,7 +448,7 @@ ) entry( - index = 23, + index = 22, label = "H + C5H8S-2 <=> CH4S-2 + C4H5", degeneracy = 1.0, kinetics = Arrhenius( @@ -468,7 +468,7 @@ ) entry( - index = 24, + index = 23, label = "H + C6H10S <=> CH4S-2 + C5H7", degeneracy = 1.0, kinetics = Arrhenius( @@ -488,7 +488,7 @@ ) entry( - index = 25, + index = 24, label = "H + C3H8S-3 <=> C2H6S-3 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -508,7 +508,7 @@ ) entry( - index = 26, + index = 25, label = "H + C4H10S-3 <=> C3H8S-4 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -528,7 +528,7 @@ ) entry( - index = 27, + index = 26, label = "H + C5H12S-2 <=> C4H10S-4 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -548,7 +548,7 @@ ) entry( - index = 28, + index = 27, label = "H + C3H6S-4 <=> C2H4S-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -568,7 +568,7 @@ ) entry( - index = 29, + index = 28, label = "H + C4H8S-4 <=> C3H6S-5 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -588,7 +588,7 @@ ) entry( - index = 30, + index = 29, label = "H + C4H8S-5 <=> C3H6S-6 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -608,7 +608,7 @@ ) entry( - index = 31, + index = 30, label = "H + C5H10S-3 <=> C4H8S-6 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -628,7 +628,7 @@ ) entry( - index = 32, + index = 31, label = "H + C6H12S-2 <=> C5H10S-4 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -648,7 +648,7 @@ ) entry( - index = 33, + index = 32, label = "H + C4H6S-3 <=> C3H4S-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -668,7 +668,7 @@ ) entry( - index = 34, + index = 33, label = "H + C5H8S-3 <=> C4H6S-4 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -688,7 +688,7 @@ ) entry( - index = 35, + index = 34, label = "H + C6H10S-2 <=> C5H8S-4 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -708,7 +708,7 @@ ) entry( - index = 36, + index = 35, label = "C2H6S + CH3-2 <=> CH4S-3 + C2H5", degeneracy = 1.0, kinetics = Arrhenius( @@ -728,7 +728,7 @@ ) entry( - index = 37, + index = 36, label = "C3H8S + CH3-2 <=> CH4S-3 + C3H7", degeneracy = 1.0, kinetics = Arrhenius( @@ -748,7 +748,7 @@ ) entry( - index = 38, + index = 37, label = "C4H10S + CH3-2 <=> CH4S-3 + C4H9", degeneracy = 1.0, kinetics = Arrhenius( @@ -768,7 +768,7 @@ ) entry( - index = 39, + index = 38, label = "C2H4S + CH3-2 <=> CH4S-3 + C2H3", degeneracy = 1.0, kinetics = Arrhenius( @@ -788,7 +788,7 @@ ) entry( - index = 40, + index = 39, label = "C3H6S + CH3-2 <=> CH4S-3 + C3H5", degeneracy = 1.0, kinetics = Arrhenius( @@ -808,7 +808,7 @@ ) entry( - index = 41, + index = 40, label = "C3H6S-2 + CH3-2 <=> CH4S-3 + C3H5-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -828,7 +828,7 @@ ) entry( - index = 42, + index = 41, label = "C4H8S + CH3-2 <=> CH4S-3 + C4H7", degeneracy = 1.0, kinetics = Arrhenius( @@ -848,7 +848,7 @@ ) entry( - index = 43, + index = 42, label = "C5H10S + CH3-2 <=> CH4S-3 + C5H9", degeneracy = 1.0, kinetics = Arrhenius( @@ -868,7 +868,7 @@ ) entry( - index = 44, + index = 43, label = "C3H4S + CH3-2 <=> CH4S-3 + C3H3", degeneracy = 1.0, kinetics = Arrhenius( @@ -888,7 +888,7 @@ ) entry( - index = 45, + index = 44, label = "C4H6S + CH3-2 <=> CH4S-3 + C4H5", degeneracy = 1.0, kinetics = Arrhenius( @@ -908,7 +908,7 @@ ) entry( - index = 46, + index = 45, label = "C5H8S + CH3-2 <=> CH4S-3 + C5H7", degeneracy = 1.0, kinetics = Arrhenius( @@ -928,7 +928,7 @@ ) entry( - index = 47, + index = 46, label = "H + CH4S2 <=> H2S2 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -948,7 +948,7 @@ ) entry( - index = 48, + index = 47, label = "H + C2H6S2 <=> CH4S2-2 + CH3", degeneracy = 2.0, kinetics = Arrhenius( @@ -968,7 +968,7 @@ ) entry( - index = 49, + index = 48, label = "H + H2S2-2 <=> H2S + HS", degeneracy = 2.0, kinetics = Arrhenius( @@ -988,7 +988,7 @@ ) entry( - index = 50, + index = 49, label = "H + CH4S2-3 <=> CH4S-2 + HS", degeneracy = 1.0, kinetics = Arrhenius( @@ -1008,7 +1008,7 @@ ) entry( - index = 51, + index = 50, label = "H + CH4S2-4 <=> H2S + CH3S", degeneracy = 1.0, kinetics = Arrhenius( @@ -1028,7 +1028,7 @@ ) entry( - index = 52, + index = 51, label = "H + C2H6S2-2 <=> CH4S-2 + CH3S", degeneracy = 2.0, kinetics = Arrhenius( @@ -1048,7 +1048,7 @@ ) entry( - index = 53, + index = 52, label = "H2S2-2 + CH3-2 <=> CH4S-3 + HS", degeneracy = 2.0, kinetics = Arrhenius( @@ -1068,7 +1068,7 @@ ) entry( - index = 54, + index = 53, label = "CH4S2-4 + CH3-2 <=> CH4S-3 + CH3S", degeneracy = 1.0, kinetics = Arrhenius( @@ -1088,7 +1088,7 @@ ) entry( - index = 55, + index = 54, label = "CH4S2-3 + CH3-2 <=> C2H6S-4 + HS", degeneracy = 1.0, kinetics = Arrhenius( @@ -1108,7 +1108,7 @@ ) entry( - index = 56, + index = 55, label = "CH3-2 + C2H6S2-2 <=> C2H6S-4 + CH3S", degeneracy = 2.0, kinetics = Arrhenius( @@ -1128,7 +1128,7 @@ ) entry( - index = 57, + index = 56, label = "H + H2S3 <=> H2S2 + HS", degeneracy = 2.0, kinetics = Arrhenius( @@ -1148,7 +1148,7 @@ ) entry( - index = 58, + index = 57, label = "H + H2S3-2 <=> H2S + HS2", degeneracy = 2.0, kinetics = Arrhenius( @@ -1168,7 +1168,7 @@ ) entry( - index = 59, + index = 58, label = "H + CH4S3 <=> CH4S2-2 + HS", degeneracy = 1.0, kinetics = Arrhenius( @@ -1188,7 +1188,7 @@ ) entry( - index = 60, + index = 59, label = "H + CH4S3-2 <=> CH4S-2 + HS2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1208,7 +1208,7 @@ ) entry( - index = 61, + index = 60, label = "H + CH4S3-3 <=> H2S3-3 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -1228,7 +1228,7 @@ ) entry( - index = 62, + index = 61, label = "H + CH4S3-4 <=> H2S2 + CH3S", degeneracy = 1.0, kinetics = Arrhenius( @@ -1248,7 +1248,7 @@ ) entry( - index = 63, + index = 62, label = "H + C2H6S3 <=> CH4S2-2 + CH3S", degeneracy = 2.0, kinetics = Arrhenius( @@ -1268,7 +1268,7 @@ ) entry( - index = 64, + index = 63, label = "H2S3 + CH3-2 <=> CH4S2-5 + HS", degeneracy = 2.0, kinetics = Arrhenius( @@ -1288,7 +1288,7 @@ ) entry( - index = 65, + index = 64, label = "H2S3-2 + CH3-2 <=> CH4S-3 + HS2", degeneracy = 2.0, kinetics = Arrhenius( @@ -1308,7 +1308,7 @@ ) entry( - index = 66, + index = 65, label = "CH4S3-4 + CH3-2 <=> CH4S2-5 + CH3S", degeneracy = 1.0, kinetics = Arrhenius( @@ -1328,7 +1328,7 @@ ) entry( - index = 67, + index = 66, label = "CH4S3-2 + CH3-2 <=> C2H6S-4 + HS2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1348,7 +1348,7 @@ ) entry( - index = 68, + index = 67, label = "CH4S3 + CH3-2 <=> C2H6S2-3 + HS", degeneracy = 1.0, kinetics = Arrhenius( @@ -1368,7 +1368,7 @@ ) entry( - index = 69, + index = 68, label = "CH3-2 + C2H6S3 <=> C2H6S2-3 + CH3S", degeneracy = 2.0, kinetics = Arrhenius( @@ -1388,7 +1388,7 @@ ) entry( - index = 70, + index = 69, label = "H2S-2 + CH3-2 <=> CH4S-3 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -1408,7 +1408,7 @@ ) entry( - index = 71, + index = 70, label = "H2S-2 + C2H5-2 <=> C2H6S-5 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -1428,7 +1428,7 @@ ) entry( - index = 72, + index = 71, label = "H2S-2 + C3H7-2 <=> C3H8S-5 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -1448,7 +1448,7 @@ ) entry( - index = 73, + index = 72, label = "H2S-2 + C4H9-2 <=> C4H10S-5 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -1468,7 +1468,7 @@ ) entry( - index = 74, + index = 73, label = "H2S-2 + C2H3-2 <=> C2H4S-3 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -1488,7 +1488,7 @@ ) entry( - index = 75, + index = 74, label = "H2S-2 + C3H5-3 <=> C3H6S-7 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -1508,7 +1508,7 @@ ) entry( - index = 76, + index = 75, label = "H2S-2 + C3H5-4 <=> C3H6S-8 + H-2", degeneracy = 4.0, kinetics = Arrhenius( @@ -1528,7 +1528,7 @@ ) entry( - index = 77, + index = 76, label = "H2S-2 + C4H7-2 <=> C4H8S-7 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -1548,7 +1548,7 @@ ) entry( - index = 78, + index = 77, label = "H2S-2 + C5H9-2 <=> C5H10S-5 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -1568,7 +1568,7 @@ ) entry( - index = 79, + index = 78, label = "H2S-2 + C3H3-2 <=> C3H4S-3 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -1588,7 +1588,7 @@ ) entry( - index = 80, + index = 79, label = "H2S-2 + C4H5-2 <=> C4H6S-5 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -1608,7 +1608,7 @@ ) entry( - index = 81, + index = 80, label = "H2S-2 + C5H7-2 <=> C5H8S-5 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -1628,7 +1628,7 @@ ) entry( - index = 82, + index = 81, label = "CH4S-4 + CH3-2 <=> C2H6S-4 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1648,7 +1648,7 @@ ) entry( - index = 83, + index = 82, label = "CH4S-4 + C2H5-2 <=> C3H8S-6 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1668,7 +1668,7 @@ ) entry( - index = 84, + index = 83, label = "CH4S-4 + C3H7-2 <=> C4H10S-6 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1688,7 +1688,7 @@ ) entry( - index = 85, + index = 84, label = "CH4S-4 + C4H9-2 <=> C5H12S-3 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1708,7 +1708,7 @@ ) entry( - index = 86, + index = 85, label = "C2H3-2 + CH4S-4 <=> C3H6S-9 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1728,7 +1728,7 @@ ) entry( - index = 87, + index = 86, label = "CH4S-4 + C3H5-3 <=> C4H8S-8 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1748,7 +1748,7 @@ ) entry( - index = 88, + index = 87, label = "CH4S-4 + C3H5-4 <=> C4H8S-9 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -1768,7 +1768,7 @@ ) entry( - index = 89, + index = 88, label = "CH4S-4 + C4H7-2 <=> C5H10S-6 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1788,7 +1788,7 @@ ) entry( - index = 90, + index = 89, label = "CH4S-4 + C5H9-2 <=> C6H12S-3 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1808,7 +1808,7 @@ ) entry( - index = 91, + index = 90, label = "C3H3-2 + CH4S-4 <=> C4H6S-6 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1828,7 +1828,7 @@ ) entry( - index = 92, + index = 91, label = "C4H5-2 + CH4S-4 <=> C5H8S-6 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1848,7 +1848,7 @@ ) entry( - index = 93, + index = 92, label = "C5H7-2 + CH4S-4 <=> C6H10S-3 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1868,7 +1868,7 @@ ) entry( - index = 94, + index = 93, label = "C2H6S-6 + CH3-2 <=> C3H8S-7 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1888,7 +1888,7 @@ ) entry( - index = 95, + index = 94, label = "C3H8S-8 + CH3-2 <=> C4H10S-7 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1908,7 +1908,7 @@ ) entry( - index = 96, + index = 95, label = "C4H10S-8 + CH3-2 <=> C5H12S-4 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1928,7 +1928,7 @@ ) entry( - index = 97, + index = 96, label = "C2H4S-4 + CH3-2 <=> C3H6S-10 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1948,7 +1948,7 @@ ) entry( - index = 98, + index = 97, label = "C3H6S-11 + CH3-2 <=> C4H8S-10 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1968,7 +1968,7 @@ ) entry( - index = 99, + index = 98, label = "C3H6S-12 + CH3-2 <=> C4H8S-11 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1988,7 +1988,7 @@ ) entry( - index = 100, + index = 99, label = "C4H8S-12 + CH3-2 <=> C5H10S-7 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -2008,7 +2008,7 @@ ) entry( - index = 101, + index = 100, label = "C5H10S-8 + CH3-2 <=> C6H12S-4 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -2028,7 +2028,7 @@ ) entry( - index = 102, + index = 101, label = "C3H4S-4 + CH3-2 <=> C4H6S-7 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -2048,7 +2048,7 @@ ) entry( - index = 103, + index = 102, label = "C4H6S-8 + CH3-2 <=> C5H8S-7 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -2068,7 +2068,7 @@ ) entry( - index = 104, + index = 103, label = "C5H8S-8 + CH3-2 <=> C6H10S-4 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -2088,7 +2088,7 @@ ) entry( - index = 105, + index = 104, label = "CH4S + C2H5-2 <=> C2H6S-5 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2108,7 +2108,7 @@ ) entry( - index = 106, + index = 105, label = "CH4S + C3H7-2 <=> C3H8S-5 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2128,7 +2128,7 @@ ) entry( - index = 107, + index = 106, label = "CH4S + C4H9-2 <=> C4H10S-5 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2148,7 +2148,7 @@ ) entry( - index = 108, + index = 107, label = "C2H3-2 + CH4S <=> C2H4S-3 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2168,7 +2168,7 @@ ) entry( - index = 109, + index = 108, label = "CH4S + C3H5-3 <=> C3H6S-7 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2188,7 +2188,7 @@ ) entry( - index = 110, + index = 109, label = "CH4S + C3H5-4 <=> C3H6S-8 + CH3", degeneracy = 2.0, kinetics = Arrhenius( @@ -2208,7 +2208,7 @@ ) entry( - index = 111, + index = 110, label = "CH4S + C4H7-2 <=> C4H8S-7 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2228,7 +2228,7 @@ ) entry( - index = 112, + index = 111, label = "CH4S + C5H9-2 <=> C5H10S-5 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2248,7 +2248,7 @@ ) entry( - index = 113, + index = 112, label = "C3H3-2 + CH4S <=> C3H4S-3 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2268,7 +2268,7 @@ ) entry( - index = 114, + index = 113, label = "C4H5-2 + CH4S <=> C4H6S-5 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2288,7 +2288,7 @@ ) entry( - index = 115, + index = 114, label = "C5H7-2 + CH4S <=> C5H8S-5 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2308,7 +2308,7 @@ ) entry( - index = 116, + index = 115, label = "H2S2-3 + CH3-2 <=> CH4S2-5 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -2328,7 +2328,7 @@ ) entry( - index = 117, + index = 116, label = "CH4S2-6 + CH3-2 <=> C2H6S2-3 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -2348,7 +2348,7 @@ ) entry( - index = 118, + index = 117, label = "HS-2 + H2S-2 <=> H2S2-4 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -2368,7 +2368,7 @@ ) entry( - index = 119, + index = 118, label = "HS-2 + CH4S-4 <=> CH4S2-7 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -2388,7 +2388,7 @@ ) entry( - index = 120, + index = 119, label = "H2S-2 + CH3S-2 <=> CH4S2-8 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -2408,7 +2408,7 @@ ) entry( - index = 121, + index = 120, label = "CH4S-4 + CH3S-2 <=> C2H6S2-4 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -2428,7 +2428,7 @@ ) entry( - index = 122, + index = 121, label = "HS-2 + CH4S <=> H2S2-4 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2448,7 +2448,7 @@ ) entry( - index = 123, + index = 122, label = "CH4S + CH3S-2 <=> CH4S2-8 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2468,7 +2468,7 @@ ) entry( - index = 124, + index = 123, label = "HS-2 + C2H6S-2 <=> CH4S2-7 + CH3", degeneracy = 2.0, kinetics = Arrhenius( @@ -2488,7 +2488,7 @@ ) entry( - index = 125, + index = 124, label = "CH3S-2 + C2H6S-2 <=> C2H6S2-4 + CH3", degeneracy = 2.0, kinetics = Arrhenius( @@ -2508,7 +2508,7 @@ ) entry( - index = 126, + index = 125, label = "HS-2 + H2S2-3 <=> H2S3-4 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -2528,7 +2528,7 @@ ) entry( - index = 127, + index = 126, label = "HS2-2 + H2S-2 <=> H2S3-5 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -2548,7 +2548,7 @@ ) entry( - index = 128, + index = 127, label = "HS-2 + CH4S2-6 <=> CH4S3-5 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -2568,7 +2568,7 @@ ) entry( - index = 129, + index = 128, label = "HS2-2 + CH4S-4 <=> CH4S3-6 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -2588,7 +2588,7 @@ ) entry( - index = 130, + index = 129, label = "H2S3-6 + CH3-2 <=> CH4S3-7 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -2608,7 +2608,7 @@ ) entry( - index = 131, + index = 130, label = "H2S2-3 + CH3S-2 <=> CH4S3-8 + H-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -2628,7 +2628,7 @@ ) entry( - index = 132, + index = 131, label = "CH4S2-6 + CH3S-2 <=> C2H6S3-2 + H-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -2648,7 +2648,7 @@ ) entry( - index = 133, + index = 132, label = "HS-2 + CH4S2 <=> H2S3-4 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2668,7 +2668,7 @@ ) entry( - index = 134, + index = 133, label = "HS2-2 + CH4S <=> H2S3-5 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2688,7 +2688,7 @@ ) entry( - index = 135, + index = 134, label = "CH4S2 + CH3S-2 <=> CH4S3-8 + CH3", degeneracy = 1.0, kinetics = Arrhenius( @@ -2708,7 +2708,7 @@ ) entry( - index = 136, + index = 135, label = "HS2-2 + C2H6S-2 <=> CH4S3-6 + CH3", degeneracy = 2.0, kinetics = Arrhenius( @@ -2728,7 +2728,7 @@ ) entry( - index = 137, + index = 136, label = "HS-2 + C2H6S2 <=> CH4S3-5 + CH3", degeneracy = 2.0, kinetics = Arrhenius( @@ -2748,7 +2748,7 @@ ) entry( - index = 138, + index = 137, label = "CH3S-2 + C2H6S2 <=> C2H6S3-2 + CH3", degeneracy = 2.0, kinetics = Arrhenius( @@ -2768,7 +2768,7 @@ ) entry( - index = 139, + index = 138, label = "H + C4H10S-9 <=> C2H6S-3 + C2H5", degeneracy = 2.0, kinetics = Arrhenius( @@ -2788,7 +2788,7 @@ ) entry( - index = 140, + index = 139, label = "H + CH2OS <=> H2S + CHO", degeneracy = 1.0, kinetics = Arrhenius( @@ -2808,7 +2808,7 @@ ) entry( - index = 141, + index = 140, label = "CH2OS + CH3-2 <=> CH4S-3 + CHO", degeneracy = 1.0, kinetics = Arrhenius( @@ -2828,7 +2828,7 @@ ) entry( - index = 142, + index = 141, label = "H + C2H6OS <=> H2S + C2H5O", degeneracy = 1.0, kinetics = Arrhenius( @@ -2848,7 +2848,7 @@ ) entry( - index = 143, + index = 142, label = "C2H6OS + CH3-2 <=> CH4S-3 + C2H5O", degeneracy = 1.0, kinetics = Arrhenius( @@ -2868,7 +2868,7 @@ ) entry( - index = 144, + index = 143, label = "C2H6OS + CH3-2 <=> CH4S-3 + C2H5O", degeneracy = 1.0, kinetics = Arrhenius( @@ -2888,7 +2888,7 @@ ) entry( - index = 145, + index = 144, label = "HS-2 + C2H6OS <=> H2S2-4 + C2H5O", degeneracy = 1.0, kinetics = Arrhenius( @@ -2908,7 +2908,7 @@ ) entry( - index = 146, + index = 145, label = "H2S2-2 + C3H5-4 <=> C3H6S-8 + HS", degeneracy = 4.0, kinetics = Arrhenius( @@ -2928,7 +2928,7 @@ ) entry( - index = 147, + index = 146, label = "C2H6S + CH3S-2 <=> CH4S2-8 + C2H5", degeneracy = 1.0, kinetics = Arrhenius( @@ -2947,3 +2947,25 @@ """, ) +entry( + index = 148, + label = "CH4S + CH3-2 <=> CH4S-3 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5130, 'cm^3/(mol*s)'), + n = 2.54, + Ea = (56.0656, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 6, + shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction from rate rule: S-HCs(HHH);CsJ-HHH +""", +) + From 213bfe4206c0c556d2bbf34a1db12185a622b135 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 10 Jul 2018 17:23:42 -0400 Subject: [PATCH 38/68] manual conversion of the remaining 6 viable rules in H_abstraction to training reactions --- .../kinetics/families/H_Abstraction/rules.py | 110 ---------------- .../H_Abstraction/training/dictionary.txt | 34 +++++ .../H_Abstraction/training/reactions.py | 122 ++++++++++++++++++ 3 files changed, 156 insertions(+), 110 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/rules.py b/input/kinetics/families/H_Abstraction/rules.py index d4726a7516..8d5980af0d 100644 --- a/input/kinetics/families/H_Abstraction/rules.py +++ b/input/kinetics/families/H_Abstraction/rules.py @@ -62,113 +62,3 @@ shortDesc = u"""Default""", ) -entry( - index = 2008, - label = "C/H3/Ct;InChI=1S/NO3/c2-1(3)4", - kinetics = ArrheniusEP( - A = (810000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0.15, - E0 = (9.42, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", -) - -entry( - index = 3000, - label = "N5dc/H/NonDeOO;H_rad", - kinetics = ArrheniusEP( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (4.16, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO2 + H = H2 + NO2 (B&D #41a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N5dc/H/NonDeOO;O_atom_triplet", - kinetics = ArrheniusEP( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - alpha = 0, - E0 = (2.36, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO2 + O = OH + NO2 (B&D #41b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N5dc/H/NonDeOO;O_pri_rad", - kinetics = ArrheniusEP( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - alpha = 0, - E0 = (-0.79, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO2 + OH = H2O + NO2 (B&D #41c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N5dc/H/NonDeOO;C_methyl", - kinetics = ArrheniusEP( - A = (810000, 'cm^3/(mol*s)'), - n = 1.87, - alpha = 0, - E0 = (4.84, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO2 + CH3 = NO2 + CH4 (B&D #41d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - -entry( - index = 3000, - label = "N5dc/H/NonDeOO;NH2_rad", - kinetics = ArrheniusEP( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - alpha = 0, - E0 = (0.87, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 1, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HNO2 + NH2 = NH3 + NO2 (B&D #41e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", -""", -) - diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index e87b4225ed..f8d0b949c2 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -1101,6 +1101,12 @@ NH3 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +NH3_p +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + NH2 multiplicity 2 1 *3 N u1 p1 c0 {2,S} {3,S} @@ -4766,6 +4772,15 @@ multiplicity 2 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} +C3H3-2_p +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + C2H6S 1 S u0 p2 c0 {2,S} {9,S} 2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} @@ -5161,3 +5176,22 @@ multiplicity 2 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} +HNO2 +1 *1 N u0 p0 c+1 {2,S} {3,D} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 O u0 p3 c-1 {1,S} + +NO3 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 O u0 p3 c-1 {2,S} +4 O u0 p2 c0 {2,D} + +HNO3_p +1 *3 O u0 p2 c0 {2,S} {5,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 O u0 p3 c-1 {2,S} +4 O u0 p2 c0 {2,D} +5 *1 H u0 p0 c0 {1,S} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 27406a1b33..cfd7206185 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -63911,4 +63911,126 @@ Converted to training reaction from rate rule: S/H/NonDeS;S_rad/NonDeS """, ) + +entry( + index = 3073, + label = "NO3 + C3H4 <=> C3H3-2_p + HNO3_p", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (4.86, 'm^3/(mol*s)'), + n = 1.87, + Ea = (32393.57, 'J/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, + shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +u""" +Degeneracy not recalculated + +Converted to training reaction manually from rate rule: C/H3/Ct;InChI=1S/NO3/c2-1(3)4 +""", +) + +entry( + index = 3074, + label = "HNO2 + H <=> H2_p + NO2_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (4.16, 'kcal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, + shortDesc = u"""Added by Beat Buesser, value for reaction: HNO2 + H = H2 + NO2 (B&D #41a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +u""" +Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;H_rad +""", +) + +entry( + index = 3075, + label = "HNO2 + O_rad <=> OH_p23 + NO2_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.7e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (2.36, 'kcal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, + shortDesc = u"""Added by Beat Buesser, value for reaction: HNO2 + O = OH + NO2 (B&D #41b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +u""" +Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;O_atom_triplet +""", +) + +entry( + index = 3076, + label = "HNO2 + OH <=> H2O_p + NO2_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-0.79, 'kcal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, + shortDesc = u"""Added by Beat Buesser, value for reaction: HNO2 + OH = H2O + NO2 (B&D #41c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +u""" +Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;O_pri_rad +""", +) + +entry( + index = 3077, + label = "HNO2 + CH3 <=> CH4b + NO2_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (810000, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (4.84, 'kcal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, + shortDesc = u"""Added by Beat Buesser, value for reaction: HNO2 + CH3 = NO2 + CH4 (B&D #41d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +u""" +Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;C_methyl +""", +) + +entry( + index = 3078, + label = "HNO2 + NH2 <=> NH3_p + NO2_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (920000, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (0.87, 'kcal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, + shortDesc = u"""Added by Beat Buesser, value for reaction: HNO2 + NH2 = NO2 + NH3 (B&D #413) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = +u""" +Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;NH2_rad +""", +) From d2c287e7884ff7e96f7d9d7b55d059877cff4d23 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 12 Jul 2018 11:06:48 -0400 Subject: [PATCH 39/68] upgraded three training reactions converted from rate rules --- .../families/H_Abstraction/training/reactions.py | 12 +++--------- 1 file changed, 3 insertions(+), 9 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index cfd7206185..ccdaccbe1b 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -14611,13 +14611,11 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 1, shortDesc = u"""Added by Beat Buesser""", longDesc = u""" Added by Beat Buesser, value for reaction: NH2 + H = NH + H2 (B&D #9) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", - -Converted to training reaction from rate rule: NH2_rad_H;H_rad """, ) @@ -14633,13 +14631,11 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 1, shortDesc = u"""Added by Beat Buesser""", longDesc = u""" Added by Beat Buesser, value for reaction: NH2 + O = NH + OH (B&D #15d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", - -Converted to training reaction from rate rule: NH2_rad_H;O_atom_triplet """, ) @@ -14655,13 +14651,11 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 1, shortDesc = u"""Added by Beat Buesser""", longDesc = u""" Added by Beat Buesser, value for reaction: NH2 + OH = NH + H2O (B&D #16b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", - -Converted to training reaction from rate rule: NH2_rad_H;O_pri_rad """, ) From e8700897de0e40915bd1e75b42742d339083ed17 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Fri, 13 Jul 2018 17:02:07 -0400 Subject: [PATCH 40/68] fix H_Abstraction mappings some of the H_Abstraction reactions were using species with the wrong labels, this commit fixes all of the issues with the reactant labels. --- .../H_Abstraction/training/dictionary.txt | 134 +++++++- .../H_Abstraction/training/reactions.py | 300 +++++++++--------- 2 files changed, 277 insertions(+), 157 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index f8d0b949c2..0c4110bbd9 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -258,6 +258,13 @@ multiplicity 2 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +CH3_r3 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + C5H11 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -1190,6 +1197,13 @@ CH4b 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} +CH4p +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + C4H8-7 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} 2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} @@ -1289,6 +1303,12 @@ multiplicity 3 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} +CH2_p1 +multiplicity 3 +1 *1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + C2H3_p multiplicity 2 1 C u0 p0 c0 {2,D} {3,S} {4,S} @@ -1431,6 +1451,12 @@ multiplicity 2 2 *3 C u1 p0 c0 {1,D} {3,S} 3 H u0 p0 c0 {2,S} +CHS_p1 +multiplicity 2 +1 S u0 p2 c0 {2,D} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + C3H6O-3 1 O u0 p2 c0 {4,D} 2 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} @@ -1841,6 +1867,23 @@ multiplicity 2 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} +C7H7_p +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {10,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + S2_p1 multiplicity 3 1 *1 S u1 p2 c0 {2,S} @@ -2145,6 +2188,18 @@ multiplicity 2 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {4,S} +C4H5-5_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + C4H5-4 multiplicity 2 1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} @@ -2157,6 +2212,18 @@ multiplicity 2 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {4,S} +C4H5-4_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 *1 C u1 p0 c0 {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + CH3OOH_rC 1 O u0 p2 c0 {2,S} {3,S} 2 O u0 p2 c0 {1,S} {7,S} @@ -3081,13 +3148,6 @@ multiplicity 2 4 C u0 p0 c0 {2,T} {5,S} 5 H u0 p0 c0 {4,S} -CH3_r3 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - C3H8O-4 1 O u0 p2 c0 {3,S} {12,S} 2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} @@ -3211,6 +3271,11 @@ multiplicity 3 1 *3 N u2 p1 c0 {2,S} 2 *2 H u0 p0 c0 {1,S} +NH_p1 +multiplicity 3 +1 *1 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + CH3 multiplicity 2 1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} @@ -4543,6 +4608,20 @@ multiplicity 2 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} +C6H5_p1 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *1 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + CH3O_p multiplicity 2 1 O u1 p2 c0 {2,S} @@ -4551,6 +4630,14 @@ multiplicity 2 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} +CH3O_p1 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + CHO_p1 multiplicity 2 1 O u0 p2 c0 {2,D} @@ -4844,6 +4931,12 @@ multiplicity 2 2 O u1 p2 c0 {1,S} 3 *2 H u0 p0 c0 {1,S} +HO2_p23 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} + tC4H9 multiplicity 2 1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} @@ -4966,6 +5059,16 @@ multiplicity 2 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {4,S} +C4H3_p +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + C4H5 multiplicity 2 1 C u0 p0 c0 {2,S} {3,D} {5,S} @@ -5129,6 +5232,23 @@ multiplicity 2 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} +C7H7-3_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {2,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *1 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + C9H8 1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} 2 C u0 p0 c0 {1,S} {3,B} {4,B} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index ccdaccbe1b..42130c0da9 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -4212,7 +4212,7 @@ entry( index = 181, - label = "C6H6 + CH3_p23 <=> CH4b + C6H5", + label = "C6H6 + CH3_r3 <=> CH4p + C6H5_p1", degeneracy = 1.0, kinetics = Arrhenius( A = (5151, 'cm^3/(mol*s)'), @@ -5035,7 +5035,7 @@ entry( index = 249, - label = "C4H4 + CH3_p23 <=> CH4b + C4H3", + label = "C4H4 + CH3_r3 <=> CH4p + C4H3_p", degeneracy = 1.0, kinetics = Arrhenius(A=(9.24, 'cm^3/(mol*s)'), n=3.335, Ea=(7.75, 'kcal/mol'), T0=(1, 'K')), rank = 5, @@ -5066,7 +5066,7 @@ entry( index = 251, - label = "C4H6-5 + CH3_p23 <=> CH4b + C4H5-4", + label = "C4H6-5 + CH3_r3 <=> CH4p + C4H5-4_p", degeneracy = 2.0, kinetics = Arrhenius( A = (14.26, 'cm^3/(mol*s)'), @@ -5102,7 +5102,7 @@ entry( index = 253, - label = "C4H6 + CH3_p23 <=> CH4b + C4H5-5", + label = "C4H6 + CH3_r3 <=> CH4p + CHCCHCH3", degeneracy = 2.0, kinetics = Arrhenius( A = (29.41, 'cm^3/(mol*s)'), @@ -5450,7 +5450,7 @@ entry( index = 267, - label = "C7H8 + CH3_p23 <=> CH4b + C7H7", + label = "C7H8 + CH3_r3 <=> CH4p + C7H7_p", degeneracy = 3.0, kinetics = Arrhenius( A = (1.07e+06, 'cm^3/(mol*s)'), @@ -5476,7 +5476,7 @@ entry( index = 268, - label = "C7H8-2 + CH3_p23 <=> CH4b + C7H7-2", + label = "C7H8-2 + CH3_r3 <=> CH4p + C7H7-2", degeneracy = 2.0, kinetics = Arrhenius( A = (3.21e+07, 'cm^3/(mol*s)'), @@ -5502,7 +5502,7 @@ entry( index = 269, - label = "C7H8-3 + CH3_p23 <=> CH4b + C7H7-3", + label = "C7H8-3 + CH3_r3 <=> CH4p + C7H7-3_p", degeneracy = 2.0, kinetics = Arrhenius( A = (1.11e+08, 'cm^3/(mol*s)'), @@ -5528,7 +5528,7 @@ entry( index = 270, - label = "C7H8-4 + CH3_p23 <=> CH4b + C7H7-4", + label = "C7H8-4 + CH3_r3 <=> CH4p + C7H7-4", degeneracy = 1.0, kinetics = Arrhenius( A = (1.05e+08, 'cm^3/(mol*s)'), @@ -5736,7 +5736,7 @@ entry( index = 278, - label = "C6H6 + CH3_p23 <=> CH4b + C6H5", + label = "C6H6 + CH3_r3 <=> CH4p + C6H5", degeneracy = 6.0, kinetics = Arrhenius( A = (3.07e-21, 'cm^3/(molecule*s)'), @@ -5940,7 +5940,7 @@ entry( index = 286, - label = "H2 + OH_p23 <=> H2O + H", + label = "H2 + OH <=> H2O_p + H_p", degeneracy = 2.0, kinetics = Arrhenius( A = (2.4e+06, 'cm^3/(mol*s)'), @@ -5984,7 +5984,7 @@ entry( index = 288, - label = "H2 + CH3_p23 <=> CH4b + H", + label = "H2 + CH3_r3 <=> CH4p + H_p", degeneracy = 2.0, kinetics = Arrhenius( A = (1.62e+06, 'cm^3/(mol*s)'), @@ -6006,7 +6006,7 @@ entry( index = 289, - label = "H2 + O2 <=> HO2_r12 + H", + label = "H2 + O2 <=> HO2_r12 + H_p", degeneracy = 4.0, kinetics = Arrhenius( A = (2e+11, 'cm^3/(mol*s)'), @@ -6046,7 +6046,7 @@ entry( index = 291, - label = "OH_p23 + C2H6 <=> H2O + C2H5", + label = "OH_p23 + C2H6 <=> H2O_p + C2H5", degeneracy = 6.0, kinetics = Arrhenius( A = (3.558e+07, 'cm^3/(mol*s)'), @@ -6691,7 +6691,7 @@ entry( index = 312, - label = "H2 + OH_p23 <=> H2O + H", + label = "H2 + OH <=> H2O_p + H_p", degeneracy = 2.0, kinetics = Arrhenius( A = (1.82e+09, 'cm^3/(mol*s)'), @@ -6722,7 +6722,7 @@ entry( index = 313, - label = "H2 + CH3O-2 <=> CH4O-2 + H", + label = "H2 + CH3O-2 <=> CH4O-2 + H_p", degeneracy = 2.0, kinetics = Arrhenius( A = (0.1264, 'cm^3/(mol*s)'), @@ -6742,7 +6742,7 @@ entry( index = 314, - label = "CH4b + O2 <=> HO2_r12 + CH3_p23", + label = "CH4b + O2 <=> HO2_p23 + CH3_p1", degeneracy = 8.0, kinetics = Arrhenius( A = (7.94e+13, 'cm^3/(mol*s)', '*|/', 10), @@ -6778,7 +6778,7 @@ entry( index = 315, - label = "C2H5 + CH4b <=> C2H6 + CH3_p23", + label = "C2H5 + CH4b <=> C2H6 + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (0.0864, 'cm^3/(mol*s)', '*|/', 2), @@ -6811,7 +6811,7 @@ entry( index = 316, - label = "C3H7 + CH4b <=> C3H8 + CH3_p23", + label = "C3H7 + CH4b <=> C3H8 + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (0.000724, 'cm^3/(mol*s)', '*|/', 2), @@ -6845,7 +6845,7 @@ entry( index = 317, - label = "C2H + CH4b <=> C2H2 + CH3_p23", + label = "C2H + CH4b <=> C2H2 + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (1.812e+12, 'cm^3/(mol*s)', '*|/', 10), @@ -6881,7 +6881,7 @@ entry( index = 318, - label = "C6H5 + CH4b <=> C6H6 + CH3_p23", + label = "C6H5 + CH4b <=> C6H6 + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (2e+12, 'cm^3/(mol*s)'), @@ -6906,7 +6906,7 @@ entry( index = 319, - label = "HCO_r3 + CH4b <=> CH2O + CH3_p23", + label = "HCO_r3 + CH4b <=> CH2O + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (7280, 'cm^3/(mol*s)', '*|/', 5), @@ -6939,7 +6939,7 @@ entry( index = 320, - label = "CH4b + C2H3O <=> C2H4O + CH3_p23", + label = "CH4b + C2H3O <=> C2H4O + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (2172, 'cm^3/(mol*s)', '*|/', 5), @@ -6972,7 +6972,7 @@ entry( index = 321, - label = "OH_p23 + CH4b <=> H2O + CH3_p23", + label = "OH_p23 + CH4b <=> H2O_p + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (1.54, 'cm^3/(mol*s)'), @@ -6995,7 +6995,7 @@ entry( index = 322, - label = "CH3O-2 + CH4b <=> CH4O-2 + CH3_p23", + label = "CH3O-2 + CH4b <=> CH4O-2 + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (0.00062, 'cm^3/(mol*s)'), @@ -7022,7 +7022,7 @@ entry( index = 323, - label = "HO2_r3 + CH4b <=> H2O2 + CH3_p23", + label = "HO2_r3 + CH4b <=> H2O2 + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (1.812e+11, 'cm^3/(mol*s)', '*|/', 5), @@ -7211,7 +7211,7 @@ entry( index = 329, - label = "CH4O + CH3_p23 <=> CH4b + CH3O", + label = "CH4O + CH3_r3 <=> CH4p + CH3O_p1", degeneracy = 3.0, kinetics = Arrhenius( A = (0.000615, 'cm^3/(mol*s)'), @@ -8972,7 +8972,7 @@ entry( index = 382, - label = "H2O + CH3_p23 <=> CH4b + OH_p23", + label = "H2O + CH3_r3 <=> CH4p + OH_p1", degeneracy = 2.0, kinetics = Arrhenius( A = (6.4, 'cm^3/(mol*s)'), @@ -9182,7 +9182,7 @@ entry( index = 389, - label = "CH4O-2 + CH3_p23 <=> CH4b + CH3O-2", + label = "CH4O-2 + CH3_r3 <=> CH4p + CH3O-2", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00037, 'cm^3/(mol*s)'), @@ -11393,7 +11393,7 @@ entry( index = 466, - label = "CH3_p23 + C3H6S <=> CH4b + C3H5S", + label = "CH3_r3 + C3H6S <=> CH4p + C3H5S", degeneracy = 2.0, kinetics = Arrhenius( A = (24.2, 'cm^3/(mol*s)'), @@ -11433,7 +11433,7 @@ entry( index = 468, - label = "H + CH4O <=> H2 + CH3O", + label = "H + CH4O <=> H2_p + CH3O_p1", degeneracy = 3.0, kinetics = Arrhenius( A = (1353, 'cm^3/(mol*s)'), @@ -11515,7 +11515,7 @@ entry( index = 471, - label = "CH2S + CH3_p23 <=> CH4b + CHS", + label = "CH2S + CH3_r3 <=> CH4p + CHS_p1", degeneracy = 2.0, kinetics = Arrhenius( A = (166400, 'cm^3/(mol*s)'), @@ -11535,7 +11535,7 @@ entry( index = 472, - label = "OH_p23 + H2S_r <=> H2O + SH", + label = "OH + H2S_r <=> H2O_p + SH_p1", degeneracy = 2.0, kinetics = Arrhenius( A = (1.26e+08, 'cm^3/(mol*s)'), @@ -11555,7 +11555,7 @@ entry( index = 473, - label = "OH_p23 + CH3SH_r1 <=> H2O + CH3S", + label = "OH + CH3SH_r1 <=> H2O_p + CH3S", degeneracy = 1.0, kinetics = Arrhenius( A = (203000, 'cm^3/(mol*s)'), @@ -11595,7 +11595,7 @@ entry( index = 475, - label = "H2S_r + CH3O-2 <=> CH4O-2 + SH", + label = "H2S_r + CH3O-2 <=> CH4O-2 + SH_p1", degeneracy = 2.0, kinetics = Arrhenius( A = (41800, 'cm^3/(mol*s)'), @@ -11635,7 +11635,7 @@ entry( index = 477, - label = "C2H6OS + CH3_p23 <=> CH4b + C2H5OS", + label = "C2H6OS + CH3_r3 <=> CH4p + C2H5OS", degeneracy = 1.0, kinetics = Arrhenius( A = (0.512, 'cm^3/(mol*s)'), @@ -11655,7 +11655,7 @@ entry( index = 478, - label = "CH2OS + CH3_p23 <=> CH4b + CHOS", + label = "CH2OS + CH3_r3 <=> CH4p + CHOS", degeneracy = 1.0, kinetics = Arrhenius( A = (1.34, 'cm^3/(mol*s)'), @@ -11675,7 +11675,7 @@ entry( index = 479, - label = "SH + C2H6OS <=> H2S_r + C2H5OS", + label = "SH + C2H6OS <=> H2S + C2H5OS", degeneracy = 1.0, kinetics = Arrhenius( A = (111000, 'cm^3/(mol*s)'), @@ -11695,7 +11695,7 @@ entry( index = 480, - label = "SH + C2H4O <=> H2S_r + C2H3O", + label = "SH + C2H4O <=> H2S + C2H3O", degeneracy = 1.0, kinetics = Arrhenius( A = (11900, 'cm^3/(mol*s)'), @@ -11715,7 +11715,7 @@ entry( index = 481, - label = "SH + C2H4O-2 <=> H2S_r + C2H3O-3", + label = "SH + C2H4O-2 <=> H2S + C2H3O-3", degeneracy = 1.0, kinetics = Arrhenius( A = (0.0204, 'cm^3/(mol*s)'), @@ -14661,7 +14661,7 @@ entry( index = 628, - label = "H2N + NH2b <=> NH3_r + NH_p", + label = "H2N + NH2 <=> NH3_p + NH_p1", degeneracy = 2.0, kinetics = Arrhenius( A = (1e+14, 'cm^3/(mol*s)'), @@ -14683,7 +14683,7 @@ entry( index = 629, - label = "H2N + CH3_p23 <=> CH4b + NH_p", + label = "H2N + CH3_r3 <=> CH4p + NH_p1", degeneracy = 2.0, kinetics = Arrhenius( A = (5.6e+06, 'cm^3/(mol*s)'), @@ -14705,7 +14705,7 @@ entry( index = 630, - label = "NH2b + CH3 <=> NH3_r + CH2", + label = "NH2 + CH3 <=> NH3_p + CH2_p1", degeneracy = 3.0, kinetics = Arrhenius( A = (4.8e+06, 'cm^3/(mol*s)'), @@ -14749,7 +14749,7 @@ entry( index = 632, - label = "HN + NH2b <=> NH3_r + N", + label = "HN + NH2 <=> NH3_p + N", degeneracy = 1.0, kinetics = Arrhenius( A = (920000, 'cm^3/(mol*s)'), @@ -14771,7 +14771,7 @@ entry( index = 633, - label = "OH_p23 + HN <=> H2O + N", + label = "OH + HN <=> H2O_p + N", degeneracy = 1.0, kinetics = Arrhenius( A = (1.2e+06, 'cm^3/(mol*s)'), @@ -14793,7 +14793,7 @@ entry( index = 634, - label = "H + HN <=> H2 + N", + label = "H + HN <=> H2_p + N", degeneracy = 1.0, kinetics = Arrhenius( A = (3.5e+13, 'cm^3/(mol*s)'), @@ -14837,7 +14837,7 @@ entry( index = 636, - label = "HN + CH3_p23 <=> CH4b + N", + label = "HN + CH3_r3 <=> CH4p + N", degeneracy = 1.0, kinetics = Arrhenius( A = (820000, 'cm^3/(mol*s)'), @@ -14903,7 +14903,7 @@ entry( index = 639, - label = "OH_p23 + H2N2 <=> H2O + HN2", + label = "OH + H2N2 <=> H2O_p + HN2", degeneracy = 2.0, kinetics = Arrhenius( A = (4.8e+06, 'cm^3/(mol*s)'), @@ -14925,7 +14925,7 @@ entry( index = 640, - label = "NH2b + H2N2 <=> NH3_r + HN2", + label = "NH2 + H2N2 <=> NH3_p + HN2", degeneracy = 2.0, kinetics = Arrhenius( A = (3.6e+06, 'cm^3/(mol*s)'), @@ -14947,7 +14947,7 @@ entry( index = 641, - label = "H2N2 + CH3_p23 <=> CH4b + HN2", + label = "H2N2 + CH3_r3 <=> CH4p + HN2", degeneracy = 2.0, kinetics = Arrhenius( A = (3.2e+06, 'cm^3/(mol*s)'), @@ -14969,7 +14969,7 @@ entry( index = 642, - label = "NH_p + H2N2 <=> H2N + HN2", + label = "NH + H2N2 <=> H2N + HN2", degeneracy = 2.0, kinetics = Arrhenius( A = (4.8e+06, 'cm^3/(mol*s)'), @@ -14991,7 +14991,7 @@ entry( index = 643, - label = "OH_p23 + H3N2 <=> H2O + H2N2-2", + label = "OH + H3N2 <=> H2O_p + H2N2-2", degeneracy = 1.0, kinetics = Arrhenius( A = (3e+13, 'cm^3/(mol*s)'), @@ -15013,7 +15013,7 @@ entry( index = 644, - label = "H3N2 + CH3_p23 <=> CH4b + H2N2-2", + label = "H3N2 + CH3_r3 <=> CH4p + H2N2-2", degeneracy = 1.0, kinetics = Arrhenius( A = (3e+13, 'cm^3/(mol*s)'), @@ -15035,7 +15035,7 @@ entry( index = 645, - label = "NH2b + H3N2 <=> NH3_r + H2N2-2", + label = "NH2 + H3N2 <=> NH3_p + H2N2-2", degeneracy = 1.0, kinetics = Arrhenius( A = (3e+13, 'cm^3/(mol*s)'), @@ -15057,7 +15057,7 @@ entry( index = 646, - label = "H + N2H4 <=> H2 + H3N2-2", + label = "H + N2H4 <=> H2_p + H3N2-2", degeneracy = 4.0, kinetics = Arrhenius( A = (3.84e+09, 'cm^3/(mol*s)'), @@ -15233,7 +15233,7 @@ entry( index = 654, - label = "HNO_r + NH2b <=> NH3_r + NO", + label = "HNO_r + NH2 <=> NH3_p + NO_p", degeneracy = 1.0, kinetics = Arrhenius( A = (920000, 'cm^3/(mol*s)'), @@ -15255,7 +15255,7 @@ entry( index = 655, - label = "HNO_r + O2 <=> HO2_r12 + NO", + label = "HNO_r + O2 <=> HO2_p23 + NO_p", degeneracy = 2.0, kinetics = Arrhenius( A = (4e+13, 'cm^3/(mol*s)'), @@ -15277,7 +15277,7 @@ entry( index = 656, - label = "HNO_r + CH3_p23 <=> CH4b + NO", + label = "HNO_r + CH3_r3 <=> CH4p + NO_p", degeneracy = 1.0, kinetics = Arrhenius( A = (820000, 'cm^3/(mol*s)'), @@ -15299,7 +15299,7 @@ entry( index = 657, - label = "H + CH3NO <=> H2 + CH2NO", + label = "H + CH3NO <=> H2_p + CH2NO", degeneracy = 1.0, kinetics = Arrhenius( A = (2e+08, 'cm^3/(mol*s)'), @@ -15343,7 +15343,7 @@ entry( index = 659, - label = "OH_p23 + CH3NO <=> H2O + CH2NO", + label = "OH + CH3NO <=> H2O_p + CH2NO", degeneracy = 1.0, kinetics = Arrhenius( A = (1.2e+06, 'cm^3/(mol*s)'), @@ -15365,7 +15365,7 @@ entry( index = 660, - label = "CH3NO + CH3_p23 <=> CH4b + CH2NO", + label = "CH3NO + CH3_r3 <=> CH4p + CH2NO", degeneracy = 1.0, kinetics = Arrhenius( A = (810000, 'cm^3/(mol*s)'), @@ -15387,7 +15387,7 @@ entry( index = 661, - label = "NH2b + CH3NO <=> NH3_r + CH2NO", + label = "NH2 + CH3NO <=> NH3_p + CH2NO", degeneracy = 1.0, kinetics = Arrhenius( A = (920000, 'cm^3/(mol*s)'), @@ -15409,7 +15409,7 @@ entry( index = 662, - label = "OH_p23 + HCN_r <=> H2O + CN", + label = "OH + HCN_r <=> H2O_p + CN", degeneracy = 1.0, kinetics = Arrhenius( A = (3.9e+06, 'cm^3/(mol*s)'), @@ -15607,7 +15607,7 @@ entry( index = 671, - label = "CH3N + CH3_p23 <=> CH4b + CH2N", + label = "CH3N + CH3_r3 <=> CH4p + CH2N", degeneracy = 1.0, kinetics = Arrhenius( A = (820000, 'cm^3/(mol*s)'), @@ -15629,7 +15629,7 @@ entry( index = 672, - label = "NH2b + CH3N <=> NH3_r + CH2N", + label = "NH2 + CH3N <=> NH3_p + CH2N", degeneracy = 1.0, kinetics = Arrhenius( A = (920000, 'cm^3/(mol*s)'), @@ -15651,7 +15651,7 @@ entry( index = 673, - label = "H + CH3N-2 <=> H2 + CH2N-2", + label = "H + CH3N-2 <=> H2_p + CH2N-2", degeneracy = 2.0, kinetics = Arrhenius( A = (6e+08, 'cm^3/(mol*s)'), @@ -15695,7 +15695,7 @@ entry( index = 675, - label = "OH_p23 + CH3N-2 <=> H2O + CH2N-2", + label = "OH + CH3N-2 <=> H2O_p + CH2N-2", degeneracy = 2.0, kinetics = Arrhenius( A = (4.8e+06, 'cm^3/(mol*s)'), @@ -15717,7 +15717,7 @@ entry( index = 676, - label = "CH3N-2 + CH3_p23 <=> CH4b + CH2N-2", + label = "CH3N-2 + CH3_r3 <=> CH4p + CH2N-2", degeneracy = 2.0, kinetics = Arrhenius( A = (1.06e+06, 'cm^3/(mol*s)'), @@ -15739,7 +15739,7 @@ entry( index = 677, - label = "NH2b + CH3N-2 <=> NH3_r + CH2N-2", + label = "NH2 + CH3N-2 <=> NH3_p + CH2N-2", degeneracy = 2.0, kinetics = Arrhenius( A = (3.6e+06, 'cm^3/(mol*s)'), @@ -15761,7 +15761,7 @@ entry( index = 678, - label = "H + CH5N <=> H2 + CH4N", + label = "H + CH5N <=> H2_p + CH4N", degeneracy = 3.0, kinetics = Arrhenius( A = (1.68e+09, 'cm^3/(mol*s)'), @@ -15805,7 +15805,7 @@ entry( index = 680, - label = "OH_p23 + CH5N <=> H2O + CH4N", + label = "OH + CH5N <=> H2O_p + CH4N", degeneracy = 3.0, kinetics = Arrhenius( A = (1.08e+07, 'cm^3/(mol*s)'), @@ -15827,7 +15827,7 @@ entry( index = 681, - label = "CH3_p23 + CH5N <=> CH4b + CH4N", + label = "CH3_r3 + CH5N <=> CH4p + CH4N", degeneracy = 3.0, kinetics = Arrhenius( A = (4.5e+06, 'cm^3/(mol*s)'), @@ -15849,7 +15849,7 @@ entry( index = 682, - label = "NH2b + CH5N <=> NH3_r + CH4N", + label = "NH2 + CH5N <=> NH3_p + CH4N", degeneracy = 3.0, kinetics = Arrhenius( A = (8.4e+06, 'cm^3/(mol*s)'), @@ -15871,7 +15871,7 @@ entry( index = 683, - label = "H + CH5N-2 <=> H2 + CH4N-2", + label = "H + CH5N-2 <=> H2_p + CH4N-2", degeneracy = 2.0, kinetics = Arrhenius( A = (9.6e+08, 'cm^3/(mol*s)'), @@ -15915,7 +15915,7 @@ entry( index = 685, - label = "OH_p23 + CH5N-2 <=> H2O + CH4N-2", + label = "OH + CH5N-2 <=> H2O_p + CH4N-2", degeneracy = 2.0, kinetics = Arrhenius( A = (4.8e+06, 'cm^3/(mol*s)'), @@ -15937,7 +15937,7 @@ entry( index = 686, - label = "CH3_p23 + CH5N-2 <=> CH4b + CH4N-2", + label = "CH3_r3 + CH5N-2 <=> CH4p + CH4N-2", degeneracy = 2.0, kinetics = Arrhenius( A = (3.2e+06, 'cm^3/(mol*s)'), @@ -15959,7 +15959,7 @@ entry( index = 687, - label = "NH2b + CH5N-2 <=> NH3_r + CH4N-2", + label = "NH2 + CH5N-2 <=> NH3_p + CH4N-2", degeneracy = 2.0, kinetics = Arrhenius( A = (3.6e+06, 'cm^3/(mol*s)'), @@ -16091,7 +16091,7 @@ entry( index = 693, - label = "OH_p23 + C2H4O-2 <=> H2O + C2H3O-3", + label = "OH + C2H4O-2 <=> H2O_p + C2H3O-3", degeneracy = 1.0, kinetics = Arrhenius( A = (1.2e+06, 'cm^3/(mol*s)'), @@ -16113,7 +16113,7 @@ entry( index = 694, - label = "C2H4O-2 + CH3_p23 <=> CH4b + C2H3O-3", + label = "C2H4O-2 + CH3_r3 <=> CH4p + C2H3O-3", degeneracy = 1.0, kinetics = Arrhenius( A = (820000, 'cm^3/(mol*s)'), @@ -16135,7 +16135,7 @@ entry( index = 695, - label = "NH2b + C2H4O-2 <=> NH3_r + C2H3O-3", + label = "NH2 + C2H4O-2 <=> NH3_p + C2H3O-3", degeneracy = 1.0, kinetics = Arrhenius( A = (920000, 'cm^3/(mol*s)'), @@ -16157,7 +16157,7 @@ entry( index = 696, - label = "OH_p23 + HNCO <=> H2O + CNO", + label = "OH + HNCO <=> H2O_p + CNO", degeneracy = 1.0, kinetics = Arrhenius( A = (5.2e+10, 'cm^3/(mol*s)'), @@ -16223,7 +16223,7 @@ entry( index = 699, - label = "HNCO + CH3_p23 <=> CH4b + CNO", + label = "HNCO + CH3_r3 <=> CH4p + CNO", degeneracy = 1.0, kinetics = Arrhenius( A = (1e+12, 'cm^3/(mol*s)'), @@ -16245,7 +16245,7 @@ entry( index = 700, - label = "NH2b + HNCO <=> NH3_r + CNO", + label = "NH2 + HNCO <=> NH3_p + CNO", degeneracy = 1.0, kinetics = Arrhenius( A = (1e+12, 'cm^3/(mol*s)'), @@ -16333,7 +16333,7 @@ entry( index = 704, - label = "OH_p23 + C2H5N <=> H2O + C2H4N-2", + label = "OH + C2H5N <=> H2O_p + C2H4N-2", degeneracy = 3.0, kinetics = Arrhenius( A = (1.08e+07, 'cm^3/(mol*s)'), @@ -16355,7 +16355,7 @@ entry( index = 705, - label = "CH3_p23 + C2H5N <=> CH4b + C2H4N-2", + label = "CH3_r3 + C2H5N <=> CH4p + C2H4N-2", degeneracy = 3.0, kinetics = Arrhenius( A = (2.37e+06, 'cm^3/(mol*s)'), @@ -16465,7 +16465,7 @@ entry( index = 710, - label = "H3NO + CH3_p23 <=> CH4b + H2NO", + label = "H3NO + CH3_r3 <=> CH4b + H2NO", degeneracy = 2.0, kinetics = Arrhenius( A = (3.2e+06, 'cm^3/(mol*s)'), @@ -16597,7 +16597,7 @@ entry( index = 716, - label = "H3NO-2 + CH3_p23 <=> CH4b + H2NO-2", + label = "H3NO-2 + CH3_r3 <=> CH4b + H2NO-2", degeneracy = 1.0, kinetics = Arrhenius( A = (820000, 'cm^3/(mol*s)'), @@ -16729,7 +16729,7 @@ entry( index = 722, - label = "CH3_p23 + CH4N2 <=> CH4b + CH3N2", + label = "CH3_r3 + CH4N2 <=> CH4b + CH3N2", degeneracy = 2.0, kinetics = Arrhenius( A = (3.2e+06, 'cm^3/(mol*s)'), @@ -17337,7 +17337,7 @@ entry( index = 752, - label = "C3H8O-2 + CH3_p23 <=> CH4b + C3H7O-2", + label = "C3H8O-2 + CH3_r3 <=> CH4b + C3H7O-2", degeneracy = 6.0, kinetics = Arrhenius( A = (2.838, 'cm^3/(mol*s)'), @@ -17357,7 +17357,7 @@ entry( index = 753, - label = "C3H8O-3 + CH3_p23 <=> CH4b + C3H7O-3", + label = "C3H8O-3 + CH3_r3 <=> CH4b + C3H7O-3", degeneracy = 1.0, kinetics = Arrhenius( A = (0.389, 'cm^3/(mol*s)'), @@ -17397,7 +17397,7 @@ entry( index = 755, - label = "CH3_p23 + C4H8-4 <=> CH4b + C4H7-4", + label = "CH3_r3 + C4H8-4 <=> CH4b + C4H7-4", degeneracy = 2.0, kinetics = Arrhenius( A = (0.204, 'cm^3/(mol*s)'), @@ -17457,7 +17457,7 @@ entry( index = 758, - label = "CH3_p23 + C3H6 <=> CH4b + C3H5", + label = "CH3_r3 + C3H6 <=> CH4b + C3H5", degeneracy = 3.0, kinetics = Arrhenius( A = (0.072, 'cm^3/(mol*s)'), @@ -17477,7 +17477,7 @@ entry( index = 759, - label = "CH3_p23 + C4H8-2 <=> CH4b + C4H7-2", + label = "CH3_r3 + C4H8-2 <=> CH4b + C4H7-2", degeneracy = 6.0, kinetics = Arrhenius( A = (0.144, 'cm^3/(mol*s)'), @@ -17517,7 +17517,7 @@ entry( index = 761, - label = "CH3_p23 + C4H8 <=> CH4b + C4H7", + label = "CH3_r3 + C4H8 <=> CH4b + C4H7", degeneracy = 6.0, kinetics = Arrhenius( A = (0.1188, 'cm^3/(mol*s)'), @@ -17717,7 +17717,7 @@ entry( index = 771, - label = "CH3_p23 + C2H6 <=> CH4b + C2H5", + label = "CH3_r3 + C2H6 <=> CH4b + C2H5", degeneracy = 6.0, kinetics = Arrhenius( A = (4.488e-05, 'cm^3/(mol*s)'), @@ -17737,7 +17737,7 @@ entry( index = 772, - label = "C4H10O-10 + CH3_p23 <=> CH4b + C4H9O-10", + label = "C4H10O-10 + CH3_r3 <=> CH4b + C4H9O-10", degeneracy = 1.0, kinetics = Arrhenius( A = (0.0146, 'cm^3/(mol*s)'), @@ -17757,7 +17757,7 @@ entry( index = 773, - label = "C5H12O + CH3_p23 <=> CH4b + C5H11O", + label = "C5H12O + CH3_r3 <=> CH4b + C5H11O", degeneracy = 1.0, kinetics = Arrhenius( A = (0.0719, 'cm^3/(mol*s)'), @@ -17779,7 +17779,7 @@ entry( index = 774, - label = "C2H6O + CH3_p23 <=> CH4b + C2H5O", + label = "C2H6O + CH3_r3 <=> CH4b + C2H5O", degeneracy = 2.0, kinetics = Arrhenius( A = (0.00248, 'cm^3/(mol*s)'), @@ -18023,7 +18023,7 @@ entry( index = 786, - label = "H2 + CH3_p23 <=> CH4b + H", + label = "H2 + CH3_r3 <=> CH4b + H", degeneracy = 2.0, kinetics = Arrhenius( A = (0.0224, 'cm^3/(mol*s)'), @@ -20523,7 +20523,7 @@ entry( index = 911, - label = "CH3_p23 + C3H8 <=> CH4b + C3H7", + label = "CH3_r3 + C3H8 <=> CH4b + C3H7", degeneracy = 2.0, kinetics = Arrhenius( A = (0.01606, 'cm^3/(mol*s)'), @@ -21383,7 +21383,7 @@ entry( index = 954, - label = "CH3_p23 + iC4H10b <=> CH4b + C4H9-4", + label = "CH3_r3 + iC4H10b <=> CH4b + C4H9-4", degeneracy = 1.0, kinetics = Arrhenius( A = (0.0113, 'cm^3/(mol*s)'), @@ -22243,7 +22243,7 @@ entry( index = 997, - label = "CH3_p23 + C3H6 <=> CH4b + C3H5", + label = "CH3_r3 + C3H6 <=> CH4b + C3H5", degeneracy = 3.0, kinetics = Arrhenius( A = (0.00618, 'cm^3/(mol*s)'), @@ -23963,7 +23963,7 @@ entry( index = 1083, - label = "CH3_p23 + C5H10-3 <=> CH4b + C5H9-5", + label = "CH3_r3 + C5H10-3 <=> CH4b + C5H9-5", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00587, 'cm^3/(mol*s)'), @@ -24843,7 +24843,7 @@ entry( index = 1127, - label = "CH3_p23 + C5H8-2 <=> CH4b + C5H7-2", + label = "CH3_r3 + C5H8-2 <=> CH4b + C5H7-2", degeneracy = 2.0, kinetics = Arrhenius( A = (0.0212, 'cm^3/(mol*s)'), @@ -25723,7 +25723,7 @@ entry( index = 1171, - label = "CH3_p23 + C6H10 <=> CH4b + C6H9", + label = "CH3_r3 + C6H10 <=> CH4b + C6H9", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00524, 'cm^3/(mol*s)'), @@ -26603,7 +26603,7 @@ entry( index = 1215, - label = "C3H4 + CH3_p23 <=> CH4b + C3H3-2", + label = "C3H4 + CH3_r3 <=> CH4b + C3H3-2", degeneracy = 3.0, kinetics = Arrhenius( A = (0.01923, 'cm^3/(mol*s)'), @@ -27483,7 +27483,7 @@ entry( index = 1259, - label = "C4H6 + CH3_p23 <=> CH4b + C4H5-5", + label = "C4H6 + CH3_r3 <=> CH4b + C4H5-5", degeneracy = 2.0, kinetics = Arrhenius( A = (0.01694, 'cm^3/(mol*s)'), @@ -28363,7 +28363,7 @@ entry( index = 1303, - label = "C5H8 + CH3_p23 <=> CH4b + C5H7-3", + label = "C5H8 + CH3_r3 <=> CH4b + C5H7-3", degeneracy = 1.0, kinetics = Arrhenius( A = (0.0098, 'cm^3/(mol*s)'), @@ -29243,7 +29243,7 @@ entry( index = 1347, - label = "C5H4 + CH3_p23 <=> CH4b + C5H3", + label = "C5H4 + CH3_r3 <=> CH4b + C5H3", degeneracy = 2.0, kinetics = Arrhenius( A = (0.01892, 'cm^3/(mol*s)'), @@ -30123,7 +30123,7 @@ entry( index = 1391, - label = "C6H6-2 + CH3_p23 <=> CH4b + C6H5-2", + label = "C6H6-2 + CH3_r3 <=> CH4b + C6H5-2", degeneracy = 1.0, kinetics = Arrhenius( A = (0.0104, 'cm^3/(mol*s)'), @@ -31003,7 +31003,7 @@ entry( index = 1435, - label = "CH3_p23 + C7H8 <=> CH4b + C7H7", + label = "CH3_r3 + C7H8 <=> CH4b + C7H7", degeneracy = 3.0, kinetics = Arrhenius( A = (0.00525, 'cm^3/(mol*s)'), @@ -31883,7 +31883,7 @@ entry( index = 1479, - label = "CH3_p23 + C8H10 <=> CH4b + C8H9", + label = "CH3_r3 + C8H10 <=> CH4b + C8H9", degeneracy = 2.0, kinetics = Arrhenius( A = (0.00516, 'cm^3/(mol*s)'), @@ -32763,7 +32763,7 @@ entry( index = 1523, - label = "CH3_p23 + C9H12 <=> CH4b + C9H11", + label = "CH3_r3 + C9H12 <=> CH4b + C9H11", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00225, 'cm^3/(mol*s)'), @@ -33643,7 +33643,7 @@ entry( index = 1567, - label = "CH3_p23 + C2H4 <=> CH4b + C2H3", + label = "CH3_r3 + C2H4 <=> CH4b + C2H3", degeneracy = 4.0, kinetics = Arrhenius( A = (0.03432, 'cm^3/(mol*s)'), @@ -35263,7 +35263,7 @@ entry( index = 1648, - label = "CH3_p23 + C4H6-4 <=> CH4b + C4H5-3", + label = "CH3_r3 + C4H6-4 <=> CH4b + C4H5-3", degeneracy = 2.0, kinetics = Arrhenius( A = (0.01728, 'cm^3/(mol*s)'), @@ -36123,7 +36123,7 @@ entry( index = 1691, - label = "CH3_p23 + C6H6 <=> CH4b + C6H5", + label = "CH3_r3 + C6H6 <=> CH4b + C6H5", degeneracy = 6.0, kinetics = Arrhenius( A = (0.063, 'cm^3/(mol*s)'), @@ -36983,7 +36983,7 @@ entry( index = 1734, - label = "C4H4 + CH3_p23 <=> CH4b + C4H3", + label = "C4H4 + CH3_r3 <=> CH4b + C4H3", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00698, 'cm^3/(mol*s)'), @@ -37423,7 +37423,7 @@ entry( index = 1756, - label = "CH3_p23 + C3H4-1 <=> CH4b + C3H3", + label = "CH3_r3 + C3H4-1 <=> CH4b + C3H3", degeneracy = 4.0, kinetics = Arrhenius( A = (0.1548, 'cm^3/(mol*s)'), @@ -38303,7 +38303,7 @@ entry( index = 1800, - label = "CH3SH_r2 + CH3_p23 <=> CH4b + CH3S-2", + label = "CH3SH_r2 + CH3_r3 <=> CH4b + CH3S-2", degeneracy = 3.0, kinetics = Arrhenius( A = (0.00396, 'cm^3/(mol*s)'), @@ -39603,7 +39603,7 @@ entry( index = 1865, - label = "C2H6S + CH3_p23 <=> CH4b + C2H5S", + label = "C2H6S + CH3_r3 <=> CH4b + C2H5S", degeneracy = 2.0, kinetics = Arrhenius( A = (0.00618, 'cm^3/(mol*s)'), @@ -40463,7 +40463,7 @@ entry( index = 1908, - label = "C3H8S + CH3_p23 <=> CH4b + C3H7S", + label = "C3H8S + CH3_r3 <=> CH4b + C3H7S", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00166, 'cm^3/(mol*s)'), @@ -41343,7 +41343,7 @@ entry( index = 1952, - label = "CH3_p23 + C2H4S-2 <=> CH4b + C2H3S-2", + label = "CH3_r3 + C2H4S-2 <=> CH4b + C2H3S-2", degeneracy = 3.0, kinetics = Arrhenius( A = (0.0099, 'cm^3/(mol*s)'), @@ -42223,7 +42223,7 @@ entry( index = 1996, - label = "CH3_p23 + C3H6S <=> CH4b + C3H5S", + label = "CH3_r3 + C3H6S <=> CH4b + C3H5S", degeneracy = 2.0, kinetics = Arrhenius( A = (0.00938, 'cm^3/(mol*s)'), @@ -43103,7 +43103,7 @@ entry( index = 2040, - label = "CH3_p23 + C4H8S <=> CH4b + C4H7S", + label = "CH3_r3 + C4H8S <=> CH4b + C4H7S", degeneracy = 1.0, kinetics = Arrhenius( A = (0.0031, 'cm^3/(mol*s)'), @@ -43983,7 +43983,7 @@ entry( index = 2084, - label = "C2H4S-3 + CH3_p23 <=> CH4b + C2H3S-3", + label = "C2H4S-3 + CH3_r3 <=> CH4b + C2H3S-3", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00444, 'cm^3/(mol*s)'), @@ -44863,7 +44863,7 @@ entry( index = 2128, - label = "CH3_p23 + C3H4S <=> CH4b + C3H3S", + label = "CH3_r3 + C3H4S <=> CH4b + C3H3S", degeneracy = 1.0, kinetics = Arrhenius( A = (0.0118, 'cm^3/(mol*s)'), @@ -45743,7 +45743,7 @@ entry( index = 2172, - label = "C3H6S-2 + CH3_p23 <=> CH4b + C3H5S-2", + label = "C3H6S-2 + CH3_r3 <=> CH4b + C3H5S-2", degeneracy = 2.0, kinetics = Arrhenius( A = (0.0097, 'cm^3/(mol*s)'), @@ -46623,7 +46623,7 @@ entry( index = 2216, - label = "C3H6S2 + CH3_p23 <=> CH4b + C3H5S2", + label = "C3H6S2 + CH3_r3 <=> CH4b + C3H5S2", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00324, 'cm^3/(mol*s)'), @@ -47503,7 +47503,7 @@ entry( index = 2260, - label = "C2H4S2 + CH3_p23 <=> CH4b + C2H3S2", + label = "C2H4S2 + CH3_r3 <=> CH4b + C2H3S2", degeneracy = 2.0, kinetics = Arrhenius( A = (0.01466, 'cm^3/(mol*s)'), @@ -48403,7 +48403,7 @@ entry( index = 2305, - label = "C3H4S-2 + CH3_p23 <=> CH4b + C3H3S-2", + label = "C3H4S-2 + CH3_r3 <=> CH4b + C3H3S-2", degeneracy = 2.0, kinetics = Arrhenius( A = (0.00678, 'cm^3/(mol*s)'), @@ -49283,7 +49283,7 @@ entry( index = 2349, - label = "C4H6S + CH3_p23 <=> CH4b + C4H5S", + label = "C4H6S + CH3_r3 <=> CH4b + C4H5S", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00416, 'cm^3/(mol*s)'), @@ -50143,7 +50143,7 @@ entry( index = 2392, - label = "C7H8S + CH3_p23 <=> CH4b + C7H7S", + label = "C7H8S + CH3_r3 <=> CH4b + C7H7S", degeneracy = 2.0, kinetics = Arrhenius( A = (0.00642, 'cm^3/(mol*s)'), @@ -51023,7 +51023,7 @@ entry( index = 2436, - label = "C8H10S + CH3_p23 <=> CH4b + C8H9S", + label = "C8H10S + CH3_r3 <=> CH4b + C8H9S", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00182, 'cm^3/(mol*s)'), @@ -52763,7 +52763,7 @@ entry( index = 2523, - label = "CH3_p23 + C2H4S <=> CH4b + C2H3S", + label = "CH3_r3 + C2H4S <=> CH4b + C2H3S", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00598, 'cm^3/(mol*s)'), @@ -53603,7 +53603,7 @@ entry( index = 2565, - label = "CH2S2 + CH3_p23 <=> CH4b + CHS2", + label = "CH2S2 + CH3_r3 <=> CH4b + CHS2", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00582, 'cm^3/(mol*s)'), @@ -54483,7 +54483,7 @@ entry( index = 2609, - label = "CH3_p23 + C3H4S-3 <=> CH4b + C3H3S-3", + label = "CH3_r3 + C3H4S-3 <=> CH4b + C3H3S-3", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00512, 'cm^3/(mol*s)'), @@ -55363,7 +55363,7 @@ entry( index = 2653, - label = "C3H2S + CH3_p23 <=> CH4b + C3HS", + label = "C3H2S + CH3_r3 <=> CH4b + C3HS", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00615, 'cm^3/(mol*s)'), @@ -56263,7 +56263,7 @@ entry( index = 2698, - label = "H2S_r + CH3_p23 <=> CH4b + SH", + label = "H2S_r + CH3_r3 <=> CH4b + SH", degeneracy = 2.0, kinetics = Arrhenius( A = (470, 'cm^3/(mol*s)'), @@ -57123,7 +57123,7 @@ entry( index = 2741, - label = "CH3SH_r1 + CH3_p23 <=> CH4b + CH3S", + label = "CH3SH_r1 + CH3_r3 <=> CH4b + CH3S", degeneracy = 1.0, kinetics = Arrhenius( A = (316, 'cm^3/(mol*s)'), @@ -57943,7 +57943,7 @@ entry( index = 2782, - label = "C2H4S-4 + CH3_p23 <=> CH4b + C2H3S-4", + label = "C2H4S-4 + CH3_r3 <=> CH4b + C2H3S-4", degeneracy = 1.0, kinetics = Arrhenius( A = (433, 'cm^3/(mol*s)'), @@ -58783,7 +58783,7 @@ entry( index = 2824, - label = "CH2S2-2 + CH3_p23 <=> CH4b + CHS2-2", + label = "CH2S2-2 + CH3_r3 <=> CH4b + CHS2-2", degeneracy = 1.0, kinetics = Arrhenius( A = (195, 'cm^3/(mol*s)'), @@ -59623,7 +59623,7 @@ entry( index = 2866, - label = "C2H2S + CH3_p23 <=> CH4b + C2HS", + label = "C2H2S + CH3_r3 <=> CH4b + C2HS", degeneracy = 1.0, kinetics = Arrhenius( A = (438, 'cm^3/(mol*s)'), @@ -60243,7 +60243,7 @@ entry( index = 2897, - label = "C6H6S + CH3_p23 <=> CH4b + C6H5S", + label = "C6H6S + CH3_r3 <=> CH4b + C6H5S", degeneracy = 1.0, kinetics = Arrhenius( A = (348, 'cm^3/(mol*s)'), @@ -61083,7 +61083,7 @@ entry( index = 2939, - label = "HSSH_r12 + CH3_p23 <=> CH4b + HSS_r3", + label = "HSSH_r12 + CH3_r3 <=> CH4b + HSS_r3", degeneracy = 2.0, kinetics = Arrhenius( A = (800, 'cm^3/(mol*s)'), @@ -62547,7 +62547,7 @@ entry( index = 3012, - label = "OH_p23 + C2H4O <=> H2O + C2H3O", + label = "OH + C2H4O <=> H2O + C2H3O", degeneracy = 1.0, kinetics = Arrhenius( A = (2e+06, 'cm^3/(mol*s)'), @@ -62667,7 +62667,7 @@ entry( index = 3017, - label = "OH_p23 + C4H8-4 <=> H2O + C4H7-4", + label = "OH + C4H8-4 <=> H2O + C4H7-4", degeneracy = 2.0, kinetics = Arrhenius( A = (67, 'cm^3/(mol*s)'), @@ -62690,7 +62690,7 @@ entry( index = 3018, - label = "OH_p23 + C4H8-2 <=> H2O + C4H7-2", + label = "OH + C4H8-2 <=> H2O + C4H7-2", degeneracy = 6.0, kinetics = Arrhenius( A = (12.18, 'cm^3/(mol*s)'), @@ -62713,7 +62713,7 @@ entry( index = 3019, - label = "OH_p23 + C4H8 <=> H2O + C4H7", + label = "OH + C4H8 <=> H2O + C4H7", degeneracy = 6.0, kinetics = Arrhenius( A = (12, 'cm^3/(mol*s)'), @@ -62760,7 +62760,7 @@ entry( index = 3021, - label = "OH_p23 + H2O <=> H2O + OH_p23", + label = "OH + H2O <=> H2O + OH_p23", degeneracy = 1.0, kinetics = Arrhenius( A = (2.417e-07, 'cm^3/(mol*s)'), @@ -62844,7 +62844,7 @@ entry( index = 3024, - label = "CH3_p23 + CH4b <=> CH4b + CH3_p23", + label = "CH3_r3 + CH4b <=> CH4b + CH3_p23", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00518, 'cm^3/(mol*s)'), @@ -63990,7 +63990,7 @@ entry( index = 3077, - label = "HNO2 + CH3 <=> CH4b + NO2_p", + label = "HNO2 + CH3_r3 <=> CH4b + NO2_p", degeneracy = 1.0, kinetics = Arrhenius( A = (810000, 'cm^3/(mol*s)'), From e977d232efa92e5ed76451bbff54ea498981016c Mon Sep 17 00:00:00 2001 From: laitcl Date: Mon, 23 Jul 2018 16:48:11 -0400 Subject: [PATCH 41/68] Added Four New Reactions to R_Addition_MultipleBond, Fixed old rates Four new training reactions indexed 2848 through 2851 are added to R_Addition_MultipleBond. These reactions include Toluene + CH3 --> CC1[CH]C(C)C=CC=1 Toluene + CH3 --> CC1=CC=C[CH]C1C Toluene + CH3 --> CC1C=CC(C)[CH]C=1 Toluene + CH3 --> CC(C)1C=CC=C[CH]1 In addition, five previously incorrect reaction rates are corrected These reactions are indexed 78 through 82 The five reactions had their A factors divided by a factor of two to account for the previously incorrect spin multiciplicity used --- .../training/dictionary.txt | 87 ++++++++++++++ .../training/reactions.py | 109 ++++++++++++++++-- 2 files changed, 185 insertions(+), 11 deletions(-) diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index 943cd08f85..3aa11a2838 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -83267,3 +83267,90 @@ multiplicity 3 3 *2 C u1 p0 c0 {2,D} {4,S} 4 H u0 p0 c0 {3,S} +C8H11-67 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {9,D} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {13,S} +6 *3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {5,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {2,D} {8,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C8H11-68 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {9,D} +3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +4 *3 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 C u0 p0 c0 {5,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {2,D} {8,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C8H11-69 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {9,D} +3 C u0 p0 c0 {2,S} {4,D} {13,S} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 *1 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} +6 *3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 *2 C u1 p0 c0 {5,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 C u0 p0 c0 {2,D} {7,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} + +C8H11-70 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,D} {16,S} +5 C u0 p0 c0 {4,D} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {8,S} {19,S} +8 *2 C u1 p0 c0 {2,S} {7,S} {9,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 87d6cd1aa1..e13d76476a 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -1331,7 +1331,7 @@ longDesc = u""" Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2016 -More information can be found on pharos ~laitcl/Gaussian/HxBUpdated +More information can be found on pharos ~laitcl/Gaussian/2017/Kinetics """, ) @@ -1377,7 +1377,7 @@ label = "C12H18 + H <=> C12H19-1", degeneracy = 1.0, kinetics = Arrhenius( - A = (1.75247e+08, 'cm^3/(mol*s)'), + A = (8.76237e+07, 'cm^3/(mol*s)'), n = 1.70829, Ea = (25.4744, 'kJ/mol'), T0 = (1, 'K'), @@ -1388,7 +1388,7 @@ u""" Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017 Hexylbenzene + H --> CCCCCCC1C=C[CH]C=C1 -More information can be found on pharos/home/laitcl/Gaussian/HAdditiontoRing +More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals """, ) @@ -1397,7 +1397,7 @@ label = "C7H8-27 + H <=> C7H9-23", degeneracy = 2.0, kinetics = Arrhenius( - A = (2.15859e+09, 'cm^3/(mol*s)'), + A = (1.07929e+09, 'cm^3/(mol*s)'), n = 1.42903, Ea = (22.7647, 'kJ/mol'), T0 = (1, 'K'), @@ -1408,7 +1408,7 @@ u""" Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017 Toluene + H --> CC1[CH]C=CCC=1 -More information can be found on pharos/home/laitcl/Gaussian/HAdditiontoRing +More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals """, ) @@ -1417,7 +1417,7 @@ label = "C7H8-13 + H <=> C7H9-24", degeneracy = 2.0, kinetics = Arrhenius( - A = (2.04885e+09, 'cm^3/(mol*s)'), + A = (1.02442e+09, 'cm^3/(mol*s)'), n = 1.43982, Ea = (18.8871, 'kJ/mol'), T0 = (1, 'K'), @@ -1428,7 +1428,7 @@ u""" Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017 Toluene + H --> CC1=C[CH]C=CC1 -More information can be found on pharos/home/laitcl/Gaussian/HAdditiontoRing +More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals """, ) @@ -1437,7 +1437,7 @@ label = "C7H8-29 + H <=> C7H9-25", degeneracy = 1.0, kinetics = Arrhenius( - A = (2.24659e+09, 'cm^3/(mol*s)'), + A = (1.1233e+09, 'cm^3/(mol*s)'), n = 1.42368, Ea = (22.5731, 'kJ/mol'), T0 = (1, 'K'), @@ -1448,7 +1448,7 @@ u""" Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017 Toluene + H --> CC1C=CC[CH]C=1 -More information can be found on pharos/home/laitcl/Gaussian/HAdditiontoRing +More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals """, ) @@ -1457,7 +1457,7 @@ label = "C7H8-5 + H <=> C7H9-26", degeneracy = 1.0, kinetics = Arrhenius( - A = (4.40866e+08, 'cm^3/(mol*s)'), + A = (2.20433e+08, 'cm^3/(mol*s)'), n = 1.56916, Ea = (26.7856, 'kJ/mol'), T0 = (1, 'K'), @@ -1468,7 +1468,7 @@ u""" Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017 Toluene + H --> CC1C=C[CH]C=C1 -More information can be found on pharos/home/laitcl/Gaussian/HAdditiontoRing +More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals """, ) @@ -56896,3 +56896,90 @@ """, ) +entry( + index = 2848, + label = "C7H8-27 + CH3 <=> C8H11-67", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3356.39, 'cm^3/(mol*s)'), + n = 2.32609, + Ea = (41.1979, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", + longDesc = +u""" +Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017 +All hindered rotors (3 total) included in B3LYP/CBSB7 level +Toluene + CH3 --> CC1[CH]C(C)C=CC=1 +Addition to Meta Site +More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals +""", +) + +entry( + index = 2849, + label = "C7H8-13 + CH3 <=> C8H11-68", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3383.86, 'cm^3/(mol*s)'), + n = 2.311, + Ea = (37.9756, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", + longDesc = +u""" +Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017 +All hindered rotors (3 total) included in B3LYP/CBSB7 level +Toluene + CH3 --> CC1=CC=C[CH]C1C +Addition to Ortho Site +More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals +""", +) + +entry( + index = 2850, + label = "C7H8-29 + CH3 <=> C8H11-69", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3945.69, 'cm^3/(mol*s)'), + n = 2.31104, + Ea = (41.6199, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", + longDesc = +u""" +Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017 +All hindered rotors (3 total) included in B3LYP/CBSB7 level +Toluene + CH3 --> CC1C=CC(C)[CH]C=1 +Addition to Para Site +More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals +""", +) + +entry( + index = 2851, + label = "C7H8-5 + CH3 <=> C8H11-70", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (144.44, 'cm^3/(mol*s)'), + n = 2.6469, + Ea = (43.8158, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", + longDesc = +u""" +Training reaction, kinetics calculated by Lawrence Lai under the CBS-QB3 level of theory, 2017 +All hindered rotors (3 total) included in B3LYP/CBSB7 level +Toluene + CH3 --> CC(C)1C=CC=C[CH]1 +Addition to subtituted Site +More information can be found on pharos/home/laitcl/Gaussian/2017/Aromatic Pi Radicals +""", +) From 5d3e4442e598a17177e379b56d9a0f595126c70d Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 23 Jul 2018 22:07:06 -0400 Subject: [PATCH 42/68] Added the elementary_high_p flag to various kinetic libraries --- .../kinetics/libraries/FFCM1(-)/reactions.py | 30 ++++ .../libraries/GRI-Mech3.0-N/reactions.py | 28 ++++ .../libraries/GRI-Mech3.0/reactions.py | 24 ++++ .../Klippenstein_Glarborg2016/reactions.py | 70 ++++++++++ .../libraries/N-S_interactions/reactions.py | 1 + input/kinetics/libraries/NOx2018/reactions.py | 132 ++++++++++++++++++ .../libraries/Sulfur/DMDS/reactions.py | 3 + .../libraries/Sulfur/DMS/reactions.py | 15 ++ .../libraries/Sulfur/DTBS/reactions.py | 2 + .../Sulfur/GlarborgBozzelli/reactions.py | 20 +++ .../libraries/Sulfur/GlarborgH2S/reactions.py | 29 ++++ .../Sulfur/GlarborgMarshall/reactions.py | 19 +++ .../libraries/Sulfur/GlarborgNS/reactions.py | 2 + 13 files changed, 375 insertions(+) diff --git a/input/kinetics/libraries/FFCM1(-)/reactions.py b/input/kinetics/libraries/FFCM1(-)/reactions.py index 55c9daa360..ed034d74c4 100644 --- a/input/kinetics/libraries/FFCM1(-)/reactions.py +++ b/input/kinetics/libraries/FFCM1(-)/reactions.py @@ -225,6 +225,7 @@ index = 14, label = "H + O2 <=> HO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (4.565e+12, 'cm^3/(mol*s)'), @@ -334,6 +335,7 @@ index = 21, label = "H2O2 <=> OH + OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.187e+12, 's^-1'), n=0.9, Ea=(48750, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -413,6 +415,7 @@ index = 26, label = "CO + O <=> CO2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.88e+11, 'cm^3/(mol*s)'), n=0, Ea=(2430, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -476,6 +479,7 @@ index = 30, label = "HCO <=> H + CO", degeneracy = 1, + elementary_high_p = True, kinetics = ThirdBody( arrheniusLow = Arrhenius( A = (4.8e+17, 'cm^3/(mol*s)'), @@ -578,6 +582,7 @@ index = 42, label = "CH + H2 <=> CH3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.13e+13, 'cm^3/(mol*s)'), n=0.15, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -653,6 +658,7 @@ index = 48, label = "CH + CO <=> HCCO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.02e+15, 'cm^3/(mol*s)'), n=-0.4, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -685,6 +691,7 @@ index = 50, label = "CH2(T) + H <=> CH3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.13e+13, 'cm^3/(mol*s)'), n=0.32, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -889,6 +896,7 @@ index = 73, label = "CH2(S) + H2O <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (2.94e+12, 'cm^3/(mol*s)'), @@ -966,6 +974,7 @@ index = 80, label = "HCO + H <=> CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.913e+14, 'cm^3/(mol*s)'), @@ -991,6 +1000,7 @@ index = 81, label = "CH2O <=> H2 + CO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.7e+13, 's^-1'), n=0, Ea=(71976, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1101,6 +1111,7 @@ index = 92, label = "CH3 + H <=> CH4", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.801e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1135,6 +1146,7 @@ index = 95, label = "CH3 + OH <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (6.21e+13, 'cm^3/(mol*s)'), @@ -1262,6 +1274,7 @@ index = 107, label = "CH3 + CH3 <=> C2H6", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.844e+16, 'cm^3/(mol*s)'), @@ -1313,6 +1326,7 @@ index = 111, label = "CH3O <=> H + CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.13e+10, 's^-1'), n=1.21, Ea=(24075, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1333,6 +1347,7 @@ index = 112, label = "CH3O + H <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.44e+11, 'cm^3/(mol*s)'), n=0.76, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1431,6 +1446,7 @@ index = 122, label = "CH2OH <=> H + CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.37e+10, 's^-1'), n=0.811, Ea=(39580, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1451,6 +1467,7 @@ index = 123, label = "CH2OH + H <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.67e+10, 'cm^3/(mol*s)'), n=0.96, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1786,6 +1803,7 @@ index = 159, label = "C2H + H <=> C2H2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.25e+13, 'cm^3/(mol*s)'), n=0.32, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1914,6 +1932,7 @@ index = 172, label = "C2H2 + H <=> C2H3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.54e+08, 'cm^3/(mol*s)'), @@ -2020,6 +2039,7 @@ index = 181, label = "CH2(T) + CO <=> CH2CO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (8.1e+11, 'cm^3/(mol*s)'), @@ -2130,6 +2150,7 @@ index = 192, label = "C2H3 + H <=> C2H4", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.88e+13, 'cm^3/(mol*s)'), n=0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2230,6 +2251,7 @@ index = 203, label = "CH2CHO <=> CH2CO + H", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.43e+15, 's^-1'), n=-0.15, Ea=(45606, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2250,6 +2272,7 @@ index = 204, label = "CH2CHO <=> CH3 + CO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.93e+12, 's^-1'), n=0.29, Ea=(40326, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2319,6 +2342,7 @@ index = 212, label = "CH3CO <=> CH3 + CO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.07e+12, 's^-1'), n=0.63, Ea=(16895, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2339,6 +2363,7 @@ index = 213, label = "CH3CO + H <=> CH3CHO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2415,6 +2440,7 @@ index = 222, label = "CH3CHO <=> CH4 + CO", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(5.44e+21, 's^-1'), n=-1.74, Ea=(86364, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2436,6 +2462,7 @@ index = 223, label = "CH3CHO <=> CH3 + HCO", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2.18e+22, 's^-1'), n=-1.74, Ea=(86364, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2538,6 +2565,7 @@ index = 232, label = "C2H4 <=> H2 + H2CC", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(3.985e+15, 's^-1'), n=0, Ea=(87060, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2554,6 +2582,7 @@ index = 233, label = "C2H4 + H <=> C2H5", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.232e+09, 'cm^3/(mol*s)'), @@ -2688,6 +2717,7 @@ index = 243, label = "C2H5 + H <=> C2H6", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.21e+17, 'cm^3/(mol*s)'), diff --git a/input/kinetics/libraries/GRI-Mech3.0-N/reactions.py b/input/kinetics/libraries/GRI-Mech3.0-N/reactions.py index 9a205fcae2..a3134de8c0 100644 --- a/input/kinetics/libraries/GRI-Mech3.0-N/reactions.py +++ b/input/kinetics/libraries/GRI-Mech3.0-N/reactions.py @@ -1354,6 +1354,7 @@ index = 173, label = "NNH <=> N2 + H", degeneracy = 1, + elementary_high_p = True, duplicate = True, kinetics = Arrhenius(A=(3.3e+08, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -2336,6 +2337,7 @@ index = 284, label = "O(T) + CO <=> CO2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.8e+10, 'cm^3/(mol*s)'), n=0, Ea=(2385, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2352,6 +2354,7 @@ index = 285, label = "N2O <=> N2 + O(T)", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(7.91e+10, 's^-1'), n=0, Ea=(56020, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(6.37e+14, 'cm^3/(mol*s)'), n=0, Ea=(56640, 'cal/mol'), T0=(1, 'K')), @@ -2363,6 +2366,7 @@ index = 286, label = "H + HCN <=> H2CN", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(3.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2379,6 +2383,7 @@ index = 287, label = "H + CH2(T) <=> CH3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2399,6 +2404,7 @@ index = 288, label = "H + CH3 <=> CH4", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.39e+16, 'cm^3/(mol*s)'), @@ -2424,6 +2430,7 @@ index = 289, label = "H + HCO <=> CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.09e+12, 'cm^3/(mol*s)'), @@ -2449,6 +2456,7 @@ index = 290, label = "H + CH2O <=> CH2OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.4e+11, 'cm^3/(mol*s)'), @@ -2474,6 +2482,7 @@ index = 291, label = "H + CH2O <=> CH3O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.4e+11, 'cm^3/(mol*s)'), @@ -2499,6 +2508,7 @@ index = 292, label = "H + CH2OH <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.055e+12, 'cm^3/(mol*s)'), n=0.5, Ea=(86, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2519,6 +2529,7 @@ index = 293, label = "H + CH3O <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (2.43e+12, 'cm^3/(mol*s)'), @@ -2544,6 +2555,7 @@ index = 294, label = "H + C2H <=> C2H2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+17, 'cm^3/(mol*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2564,6 +2576,7 @@ index = 295, label = "H + C2H2 <=> C2H3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(2400, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2584,6 +2597,7 @@ index = 296, label = "H + C2H3 <=> C2H4", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (6.08e+12, 'cm^3/(mol*s)'), @@ -2609,6 +2623,7 @@ index = 297, label = "H + C2H4 <=> C2H5", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.4e+11, 'cm^3/(mol*s)'), @@ -2634,6 +2649,7 @@ index = 298, label = "H + C2H5 <=> C2H6", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.21e+17, 'cm^3/(mol*s)'), @@ -2659,6 +2675,7 @@ index = 299, label = "H2 + CO <=> CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (4.3e+07, 'cm^3/(mol*s)'), @@ -2684,6 +2701,7 @@ index = 300, label = "OH + OH <=> H2O2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.4e+13, 'cm^3/(mol*s)'), n=-0.37, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2704,6 +2722,7 @@ index = 301, label = "OH + CH3 <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (2.79e+18, 'cm^3/(mol*s)'), @@ -2729,6 +2748,7 @@ index = 302, label = "CH + CO <=> HCCO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2749,6 +2769,7 @@ index = 303, label = "CH2(T) + CO <=> CH2CO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.1e+11, 'cm^3/(mol*s)'), n=0.5, Ea=(4510, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2769,6 +2790,7 @@ index = 304, label = "CH2(S) + H2O <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (4.82e+17, 'cm^3/(mol*s)'), @@ -2794,6 +2816,7 @@ index = 305, label = "CH3 + CH3 <=> C2H6", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (6.77e+16, 'cm^3/(mol*s)'), @@ -2819,6 +2842,7 @@ index = 306, label = "C2H4 <=> H2 + C2H2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8e+12, 's^-1'), n=0.44, Ea=(86770, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2839,6 +2863,7 @@ index = 307, label = "CH + N2 <=> HCNN", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.1e+12, 'cm^3/(mol*s)'), n=0.15, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2859,6 +2884,7 @@ index = 308, label = "CH + H2 <=> CH3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.97e+12, 'cm^3/(mol*s)'), @@ -2884,6 +2910,7 @@ index = 309, label = "H + CH2CO <=> CH2CHO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (4.865e+11, 'cm^3/(mol*s)'), @@ -2909,6 +2936,7 @@ index = 310, label = "CH3 + C2H5 <=> C3H8", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(9.43e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( diff --git a/input/kinetics/libraries/GRI-Mech3.0/reactions.py b/input/kinetics/libraries/GRI-Mech3.0/reactions.py index 77ae15ee8b..74ae823083 100644 --- a/input/kinetics/libraries/GRI-Mech3.0/reactions.py +++ b/input/kinetics/libraries/GRI-Mech3.0/reactions.py @@ -1467,6 +1467,7 @@ index = 179, label = "O + CO <=> CO2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.8e+10, 'cm^3/(mol*s)'), n=0, Ea=(2385, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1483,6 +1484,7 @@ index = 180, label = "H + CH2 <=> CH3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1503,6 +1505,7 @@ index = 181, label = "H + CH3 <=> CH4", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.39e+16, 'cm^3/(mol*s)'), @@ -1528,6 +1531,7 @@ index = 182, label = "H + HCO <=> CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.09e+12, 'cm^3/(mol*s)'), @@ -1553,6 +1557,7 @@ index = 183, label = "H + CH2O <=> CH2OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.4e+11, 'cm^3/(mol*s)'), @@ -1578,6 +1583,7 @@ index = 184, label = "H + CH2O <=> CH3O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.4e+11, 'cm^3/(mol*s)'), @@ -1603,6 +1609,7 @@ index = 185, label = "H + CH2OH <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.055e+12, 'cm^3/(mol*s)'), n=0.5, Ea=(86, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1623,6 +1630,7 @@ index = 186, label = "H + CH3O <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (2.43e+12, 'cm^3/(mol*s)'), @@ -1648,6 +1656,7 @@ index = 187, label = "H + C2H <=> C2H2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+17, 'cm^3/(mol*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1668,6 +1677,7 @@ index = 188, label = "H + C2H2 <=> C2H3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(2400, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1688,6 +1698,7 @@ index = 189, label = "H + C2H3 <=> C2H4", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (6.08e+12, 'cm^3/(mol*s)'), @@ -1713,6 +1724,7 @@ index = 190, label = "H + C2H4 <=> C2H5", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.4e+11, 'cm^3/(mol*s)'), @@ -1738,6 +1750,7 @@ index = 191, label = "H + C2H5 <=> C2H6", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.21e+17, 'cm^3/(mol*s)'), @@ -1763,6 +1776,7 @@ index = 192, label = "H2 + CO <=> CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (4.3e+07, 'cm^3/(mol*s)'), @@ -1788,6 +1802,7 @@ index = 193, label = "OH + OH <=> H2O2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.4e+13, 'cm^3/(mol*s)'), n=-0.37, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1808,6 +1823,7 @@ index = 194, label = "OH + CH3 <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (2.79e+18, 'cm^3/(mol*s)'), @@ -1833,6 +1849,7 @@ index = 195, label = "CH + CO <=> HCCO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1853,6 +1870,7 @@ index = 196, label = "CH2 + CO <=> CH2CO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.1e+11, 'cm^3/(mol*s)'), n=0.5, Ea=(4510, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1873,6 +1891,7 @@ index = 197, label = "CH2(S) + H2O <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (4.82e+17, 'cm^3/(mol*s)'), @@ -1898,6 +1917,7 @@ index = 198, label = "CH3 + CH3 <=> C2H6", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (6.77e+16, 'cm^3/(mol*s)'), @@ -1923,6 +1943,7 @@ index = 199, label = "C2H4 <=> H2 + C2H2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8e+12, 's^-1'), n=0.44, Ea=(86770, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1943,6 +1964,7 @@ index = 200, label = "CH + H2 <=> CH3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.97e+12, 'cm^3/(mol*s)'), @@ -1968,6 +1990,7 @@ index = 201, label = "H + CH2CO <=> CH2CHO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (4.865e+11, 'cm^3/(mol*s)'), @@ -1993,6 +2016,7 @@ index = 202, label = "CH3 + C2H5 <=> C3H8", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(9.43e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( diff --git a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py index a428d21cc1..c55b881b9e 100644 --- a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py +++ b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py @@ -22,6 +22,7 @@ index = 1, label = "H + O2 <=> HO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.7e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -271,6 +272,7 @@ index = 18, label = "H2O2 <=> OH + OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2e+12, 's^-1'), n=0.9, Ea=(48749, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -329,6 +331,7 @@ index = 23, label = "CO + O <=> CO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.8e+10, 'cm^3/(mol*s)'), n=0, Ea=(2384, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -372,6 +375,7 @@ index = 25, label = "CO + OH <=> HOCO", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.013158, 0.13158, 1.3158, 13.158, 131.58], 'atm'), arrhenius = [ @@ -443,6 +447,7 @@ index = 29, label = "HOCO <=> CO2 + H", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.2e+11, 's^-1'), n=0.413, Ea=(35335, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -527,6 +532,7 @@ index = 36, label = "CH2O <=> HCO + H", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(8e+15, 's^-1'), n=0, Ea=(87726, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -544,6 +550,7 @@ index = 37, label = "CH2O <=> CO + H2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(3.7e+13, 's^-1'), n=0, Ea=(71969, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -844,6 +851,7 @@ index = 50, label = "HCO <=> H + CO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.93e+16, 's^-1'), n=-0.93, Ea=(19724, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -926,6 +934,7 @@ index = 58, label = "CH3 + H <=> CH4", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (2.3e+14, 'cm^3/(mol*s)'), @@ -1019,6 +1028,7 @@ index = 66, label = "CH3 <=> CH + H2", degeneracy = 1, + elementary_high_p = True, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(3.1e+15, 'cm^3/(mol*s)'), n=0, Ea=(80871, 'cal/mol'), T0=(1, 'K')), efficiencies = {}, @@ -1079,6 +1089,7 @@ index = 72, label = "CH3 + OH <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), arrhenius = [ @@ -1391,6 +1402,7 @@ index = 81, label = "CH3 + O2 <=> CH3OO", degeneracy = 1, + elementary_high_p = True, duplicate = True, kinetics = MultiPDepArrhenius( arrhenius = [ @@ -1935,6 +1947,7 @@ index = 120, label = "CH3OH <=> CH2(S) + H2O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.1e+18, 's^-1'), n=-1.017, Ea=(91712, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1956,6 +1969,7 @@ index = 121, label = "CH2OH + H <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.3e+15, 'cm^3/(mol*s)'), n=-0.79, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1977,6 +1991,7 @@ index = 122, label = "CH3O + H <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0.515, Ea=(50, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2103,6 +2118,7 @@ index = 133, label = "CH2OH <=> CH2O + H", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.37e+10, 's^-1'), n=0.811, Ea=(39558.7, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2287,6 +2303,7 @@ index = 146, label = "CH3O <=> CH2O + H", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.13e+10, 's^-1'), n=1.21, Ea=(24068.8, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2466,6 +2483,7 @@ index = 161, label = "CH3OOH <=> CH3O + OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.1e+19, 's^-1'), n=-1.153, Ea=(44226, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2707,6 +2725,7 @@ index = 185, label = "CH2OOH <=> CH2O + OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.04, 1, 10, 100], 'atm'), arrhenius = [ @@ -2723,6 +2742,7 @@ index = 186, label = "HCOH <=> CO + H2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(6.56e+13, 's^-1'), n=0, Ea=(49465, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""The chemkin file reaction is HCOH <=> CO + H2""", ) @@ -2731,6 +2751,7 @@ index = 187, label = "HCOH <=> CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(5.15e+13, 's^-1'), n=0, Ea=(32109, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""The chemkin file reaction is HCOH <=> CH2O""", ) @@ -2787,6 +2808,7 @@ index = 194, label = "CH3 + CH3 <=> C2H6", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (9.5e+14, 'cm^3/(mol*s)'), @@ -2898,6 +2920,7 @@ index = 203, label = "C2H4 + H <=> C2H5", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.4e+09, 'cm^3/(mol*s)'), @@ -2924,6 +2947,7 @@ index = 204, label = "C2H5 + H <=> C2H6", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.2e+17, 'cm^3/(mol*s)'), @@ -3078,6 +3102,7 @@ index = 211, label = "C2H5 + O2 <=> CH3CH2OO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.5e+15, 'cm^3/(mol*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(3.3e+31, 'cm^6/(mol^2*s)'), n=-4.9, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -3182,6 +3207,7 @@ index = 218, label = "C2H3 + H <=> C2H4", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.9e+13, 'cm^3/(mol*s)'), n=0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(2.1e+24, 'cm^6/(mol^2*s)'), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -3198,6 +3224,7 @@ index = 219, label = "C2H4 <=> H2CC + H2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8e+12, 's^-1'), n=0.44, Ea=(88800, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -3394,6 +3421,7 @@ label = "C2H4 + OH <=> CH2CH2OH", degeneracy = 1, duplicate = True, + elementary_high_p = True, kinetics = MultiPDepArrhenius( arrhenius = [ PDepArrhenius( @@ -3595,6 +3623,7 @@ index = 232, label = "C2H4 + HO2 <=> CH2CH2OOH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01316, 0.98692, 9.86923, 98.6923, 1000], 'atm'), arrhenius = [ @@ -3741,6 +3770,7 @@ index = 236, label = "C2H2 + H <=> C2H3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.7e+10, 'cm^3/(mol*s)'), @@ -3798,6 +3828,7 @@ index = 241, label = "C2H3 + O2 <=> CH2CHOO", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), arrhenius = [ @@ -5193,6 +5224,7 @@ index = 261, label = "C2H2 <=> H2CC", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(18000, 's^-1'), n=3.51, Ea=(43300, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -5313,6 +5345,7 @@ index = 267, label = "C2H2 + OH <=> CHCHOH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -6753,6 +6786,7 @@ index = 296, label = "CH3CH2OH <=> CH2OH + CH3", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -6771,6 +6805,7 @@ index = 297, label = "CH3CH2OH <=> C2H5 + OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -6789,6 +6824,7 @@ index = 298, label = "CH3CH2OH <=> C2H4 + H2O", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -6807,6 +6843,7 @@ index = 299, label = "CH3CHOH + H <=> CH3CH2OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -6849,6 +6886,7 @@ index = 300, label = "CH3CH2O + H <=> CH3CH2OH", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(3.1e+11, 'cm^3/(mol*s)'), n=0.894, Ea=(13, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -6997,6 +7035,7 @@ index = 316, label = "CH3CHOH <=> CH3CHO + H", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.2e+09, 's^-1'), n=1.31, Ea=(33778, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(1.8e+16, 'cm^3/(mol*s)'), n=0, Ea=(20782, 'cal/mol'), T0=(1, 'K')), @@ -7013,6 +7052,7 @@ index = 317, label = "CH3CHOH <=> CH2CHOH + H", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.4e+09, 's^-1'), n=1.33, Ea=(35974, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(8.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(21517, 'cal/mol'), T0=(1, 'K')), @@ -7029,6 +7069,7 @@ index = 318, label = "CH3CHOH <=> CH3 + CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.2e+09, 's^-1'), n=1.18, Ea=(33987, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(5.9e+15, 'cm^3/(mol*s)'), n=0, Ea=(21333, 'cal/mol'), T0=(1, 'K')), @@ -7292,6 +7333,7 @@ index = 328, label = "CH2CH2OH <=> CH2CHOH + H", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.0013, 1, 100], 'atm'), arrhenius = [ @@ -7451,6 +7493,7 @@ index = 332, label = "CH2CH2OH + H <=> CH3CH2OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.2e+17, 'cm^3/(mol*s)'), @@ -7622,6 +7665,7 @@ index = 338, label = "CH2CH2OH + O2 <=> HOCH2CH2OO", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -7701,6 +7745,7 @@ index = 340, label = "CH3CH2O <=> CH3 + CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.3e+10, 's^-1'), n=0.93, Ea=(17098, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -7722,6 +7767,7 @@ index = 341, label = "CH3CHO + H <=> CH3CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (4.6e+07, 'cm^3/(mol*s)'), n = 1.71, @@ -7789,6 +7835,7 @@ index = 347, label = "CH3CHO <=> CH3 + HCO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.7e+22, 's^-1'), n=-1.74, Ea=(86355, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -8283,6 +8330,7 @@ index = 393, label = "CHCHOH <=> HCCOH + H", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.04, 1, 10, 100], 'atm'), arrhenius = [ @@ -8442,6 +8490,7 @@ index = 408, label = "CH3CO <=> CH3 + CO", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -8460,6 +8509,7 @@ index = 409, label = "CH2CO + H <=> CH3CO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (2.3e+08, 'cm^3/(mol*s)'), n = 1.61, @@ -8651,6 +8701,7 @@ index = 422, label = "CH2CHO <=> CH2CO + H", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -8668,6 +8719,7 @@ index = 423, label = "CH2CHO <=> CH3 + CO", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -9054,6 +9106,7 @@ index = 441, label = "CH2 + CO <=> CH2CO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.1e+11, 'cm^3/(mol*s)'), n=0.5, Ea=(4510, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -9152,6 +9205,7 @@ index = 451, label = "CH + CO <=> HCCO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -9582,6 +9636,7 @@ index = 475, label = "CH3CH2OOH <=> CH3CH2O + OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.1, 1, 100], 'atm'), arrhenius = [ @@ -9661,6 +9716,7 @@ index = 484, label = "CH3CHOOH <=> CH3CHO + OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([1, 10, 100], 'atm'), arrhenius = [ @@ -9676,6 +9732,7 @@ index = 485, label = "CH3CH2OO <=> CH2CH2OOH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), arrhenius = [ @@ -9880,6 +9937,7 @@ index = 503, label = "CH2CHOOH <=> CH2CHO + OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([1, 10, 50, 100], 'atm'), arrhenius = [ @@ -9936,6 +9994,7 @@ index = 509, label = "CH2CHOO <=> CHCHO + OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), arrhenius = [ @@ -9996,6 +10055,7 @@ index = 510, label = "CH2CHOO <=> CH2CHO + O", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), arrhenius = [ @@ -10056,6 +10116,7 @@ index = 511, label = "CH2CHOO <=> OCHCHO + H", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), arrhenius = [ @@ -10116,6 +10177,7 @@ index = 512, label = "CH2CHOO <=> CH2CO + OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), arrhenius = [ @@ -10691,6 +10753,7 @@ index = 540, label = "OCHCO <=> HCO + CO", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.1, 1, 100], 'atm'), arrhenius = [ @@ -10778,6 +10841,7 @@ index = 543, label = "CH2O + OH <=> HOCH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (6.3e+06, 'cm^3/(mol*s)'), n = 1.63, @@ -10791,6 +10855,7 @@ index = 544, label = "HOCH2O <=> HOCHO + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""The chemkin file reaction is HOCH2O <=> HOCHO + H""", ) @@ -10799,6 +10864,7 @@ index = 545, label = "HOCHO <=> CO + H2O", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(7.5e+14, 's^-1'), n=0, Ea=(68710, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(4.1e+15, 'cm^3/(mol*s)'), n=0, Ea=(52980, 'cal/mol'), T0=(1, 'K')), @@ -10811,6 +10877,7 @@ index = 546, label = "HOCHO <=> CO2 + H2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(4.5e+13, 's^-1'), n=0, Ea=(68240, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(1.7e+15, 'cm^3/(mol*s)'), n=0, Ea=(51110, 'cal/mol'), T0=(1, 'K')), @@ -10923,6 +10990,7 @@ index = 557, label = "OCHO <=> CO2 + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1e+10, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""The chemkin file reaction is OCHO <=> CO2 + H""", ) @@ -10939,6 +11007,7 @@ index = 559, label = "CH3C(O)OOH <=> CH3C(O)O + OH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(5e+14, 's^-1'), n=0, Ea=(40142, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""The chemkin file reaction is CH3C(O)OOH <=> CH3C(O)O + OH""", ) @@ -11051,6 +11120,7 @@ index = 573, label = "CH3C(O)O <=> CH3 + CO2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(2.2e+11, 's^-1'), n=0.29, Ea=(4579, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""The chemkin file reaction is CH3C(O)O <=> CH3 + CO2""", ) diff --git a/input/kinetics/libraries/N-S_interactions/reactions.py b/input/kinetics/libraries/N-S_interactions/reactions.py index 5ff14e9ef9..1751482e9a 100644 --- a/input/kinetics/libraries/N-S_interactions/reactions.py +++ b/input/kinetics/libraries/N-S_interactions/reactions.py @@ -63,6 +63,7 @@ index = 4, label = "S + NO <=> SNO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(800, 'K')), arrheniusLow = Arrhenius(A=(2.25e+15, 'cm^6/(mol^2*s)'), n=0, Ea=(-1868, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(800, 'K')), diff --git a/input/kinetics/libraries/NOx2018/reactions.py b/input/kinetics/libraries/NOx2018/reactions.py index 6f5c7f203c..b035159d78 100644 --- a/input/kinetics/libraries/NOx2018/reactions.py +++ b/input/kinetics/libraries/NOx2018/reactions.py @@ -166,6 +166,7 @@ index = 11, label = "H + O2 <=> HO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.7e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -264,6 +265,7 @@ index = 18, label = "H2O2 <=> OH + OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2e+12, 's^-1'), n=0.9, Ea=(48749, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -317,6 +319,7 @@ index = 23, label = "CO + O <=> CO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.8e+10, 'cm^3/(mol*s)'), n=0, Ea=(2384, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -358,6 +361,7 @@ index = 25, label = "CO + OH <=> HOCO", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.013158, 0.13158, 1.3158, 13.158, 131.58], 'atm'), arrhenius = [ @@ -425,6 +429,7 @@ index = 29, label = "HOCO <=> CO2 + H", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.2e+11, 's^-1'), n=0.413, Ea=(35335, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -502,6 +507,7 @@ index = 36, label = "CH2O <=> HCO + H", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(8e+15, 's^-1'), n=0, Ea=(87726, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -518,6 +524,7 @@ index = 37, label = "CH2O <=> CO + H2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(3.7e+13, 's^-1'), n=0, Ea=(71969, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -767,6 +774,7 @@ index = 48, label = "HCO <=> H + CO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.9e+16, 's^-1'), n=-0.93, Ea=(19724, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -841,6 +849,7 @@ index = 56, label = "CH3 + H <=> CH4", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (2.3e+14, 'cm^3/(mol*s)'), @@ -989,6 +998,7 @@ index = 71, label = "CH3 + OH <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), arrhenius = [ @@ -1298,6 +1308,7 @@ index = 80, label = "CH3 + O2 <=> CH3OO", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 1, 10, 20, 50, 100], 'atm'), arrhenius = [ @@ -1797,6 +1808,7 @@ index = 121, label = "CH3OH <=> CH2(S) + H2O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.1e+18, 's^-1'), n=-1.017, Ea=(91712, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1817,6 +1829,7 @@ index = 122, label = "CH2OH + H <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.3e+15, 'cm^3/(mol*s)'), n=-0.79, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1837,6 +1850,7 @@ index = 123, label = "CH3O + H <=> CH3OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0.515, Ea=(50, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1966,6 +1980,7 @@ index = 136, label = "CH2OH <=> CH2O + H", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(7.4e+10, 's^-1'), n=0.811, Ea=(39559, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2121,6 +2136,7 @@ index = 149, label = "CH3O <=> CH2O + H", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.1e+10, 's^-1'), n=1.21, Ea=(24069, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2209,6 +2225,7 @@ index = 159, label = "CH3OOH <=> CH3O + OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.1e+19, 's^-1'), n=-1.153, Ea=(44226, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2421,6 +2438,7 @@ index = 183, label = "CH2OOH <=> CH2O + OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.04, 1, 10, 100], 'atm'), arrhenius = [ @@ -2436,6 +2454,7 @@ index = 184, label = "HCOH <=> CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(5.2e+13, 's^-1'), n=0, Ea=(32109, 'cal/mol'), T0=(1, 'K')), ) @@ -2443,6 +2462,7 @@ index = 185, label = "HCOH <=> CO + H2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(6.6e+13, 's^-1'), n=0, Ea=(49465, 'cal/mol'), T0=(1, 'K')), ) @@ -2492,6 +2512,7 @@ index = 192, label = "CH2O + OH <=> HOCH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (6.3e+06, 'cm^3/(mol*s)'), n = 1.63, @@ -2504,6 +2525,7 @@ index = 193, label = "HOCH2O <=> HOCHO + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), ) @@ -2511,6 +2533,7 @@ index = 194, label = "CH3 + CH3 <=> C2H6", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (9.5e+14, 'cm^3/(mol*s)'), @@ -2608,6 +2631,7 @@ index = 203, label = "C2H4 + H <=> C2H5", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.4e+09, 'cm^3/(mol*s)'), @@ -2633,6 +2657,7 @@ index = 204, label = "C2H5 + H <=> C2H6", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.2e+17, 'cm^3/(mol*s)'), @@ -2780,6 +2805,7 @@ index = 211, label = "C2H5 + O2 <=> CH3CH2OO", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.0001, 0.0003, 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), arrhenius = [ @@ -3148,6 +3174,7 @@ index = 221, label = "C2H3 + H <=> C2H4", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.9e+13, 'cm^3/(mol*s)'), n=0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(2.1e+24, 'cm^6/(mol^2*s)'), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -3163,6 +3190,7 @@ index = 222, label = "C2H4 <=> H2CC + H2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8e+12, 's^-1'), n=0.44, Ea=(88800, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -3360,6 +3388,7 @@ index = 234, label = "C2H4 + OH <=> CH2CH2OH", degeneracy = 1, + elementary_high_p = True, duplicate = True, kinetics = MultiPDepArrhenius( arrhenius = [ @@ -3428,6 +3457,7 @@ index = 235, label = "C2H4 + HO2 <=> CH2CH2OOH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.0001, 0.0003, 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), arrhenius = [ @@ -3667,6 +3697,7 @@ index = 240, label = "C2H2 + H <=> C2H3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.7e+10, 'cm^3/(mol*s)'), @@ -3719,6 +3750,7 @@ index = 245, label = "C2H3 + O2 <=> CH2CHOO", degeneracy = 1, + elementary_high_p = True, duplicate = True, kinetics = MultiPDepArrhenius( arrhenius = [ @@ -4866,6 +4898,7 @@ index = 265, label = "C2H2 <=> H2CC", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(18000, 's^-1'), n=3.51, Ea=(43300, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -4980,6 +5013,7 @@ index = 271, label = "C2H2 + OH <=> CHCHOH", degeneracy = 1, + elementary_high_p = True, duplicate = True, kinetics = MultiPDepArrhenius( arrhenius = [ @@ -6130,6 +6164,7 @@ index = 300, label = "CH3CH2OH <=> CH2OH + CH3", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -6147,6 +6182,7 @@ index = 301, label = "CH3CH2OH <=> C2H5 + OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -6164,6 +6200,7 @@ index = 302, label = "CH3CH2OH <=> C2H4 + H2O", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -6181,6 +6218,7 @@ index = 303, label = "CH3CHOH + H <=> CH3CH2OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -6338,6 +6376,7 @@ index = 319, label = "CH3CHOH <=> CH3CHO + H", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.2e+09, 's^-1'), n=1.31, Ea=(33778, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(1.8e+16, 'cm^3/(mol*s)'), n=0, Ea=(20782, 'cal/mol'), T0=(1, 'K')), @@ -6353,6 +6392,7 @@ index = 320, label = "CH3CHOH <=> CH2CHOH + H", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.4e+09, 's^-1'), n=1.33, Ea=(35974, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(8.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(21517, 'cal/mol'), T0=(1, 'K')), @@ -6368,6 +6408,7 @@ index = 321, label = "CH3CHOH <=> CH3 + CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.2e+09, 's^-1'), n=1.18, Ea=(33987, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(5.9e+15, 'cm^3/(mol*s)'), n=0, Ea=(21333, 'cal/mol'), T0=(1, 'K')), @@ -6621,6 +6662,7 @@ index = 331, label = "CH2CH2OH <=> CH2CHOH + H", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.0013, 1, 100], 'atm'), arrhenius = [ @@ -6776,6 +6818,7 @@ index = 335, label = "CH2CH2OH + H <=> CH3CH2OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.2e+17, 'cm^3/(mol*s)'), @@ -6870,6 +6913,7 @@ index = 340, label = "CH2CH2OH + O2 <=> HOCH2CH2OO", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -7008,6 +7052,7 @@ index = 343, label = "CH3CH2O <=> CH3 + CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.3e+10, 's^-1'), n=0.93, Ea=(17098, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -7028,6 +7073,7 @@ index = 344, label = "CH3CHO + H <=> CH3CH2O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (4.6e+07, 'cm^3/(mol*s)'), n = 1.71, @@ -7089,6 +7135,7 @@ index = 350, label = "CH3CHO <=> CH3 + HCO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.7e+22, 's^-1'), n=-1.74, Ea=(86355, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -7109,6 +7156,7 @@ index = 351, label = "CH3CHO <=> CH2CO + H2", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.05, 0.1, 1, 10], 'atm'), arrhenius = [ @@ -7318,6 +7366,7 @@ index = 376, label = "cC2H4O <=> CH3CHO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(3.2e+12, 's^-1'), n=-0.75, Ea=(46424, 'cal/mol'), T0=(1, 'K')), ) @@ -7534,6 +7583,7 @@ index = 398, label = "CHCHOH <=> HCCOH + H", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.04, 1, 10, 100], 'atm'), arrhenius = [ @@ -7653,6 +7703,7 @@ index = 410, label = "cC2H3O <=> CH2CHO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(8.7e+31, 's^-1'), n=-6.9, Ea=(14994, 'cal/mol'), T0=(1, 'K')), ) @@ -7674,6 +7725,7 @@ index = 413, label = "CH3CO <=> CH3 + CO", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -7691,6 +7743,7 @@ index = 414, label = "CH2CO + H <=> CH3CO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (2.3e+08, 'cm^3/(mol*s)'), n = 1.61, @@ -7869,6 +7922,7 @@ index = 427, label = "CH2CHO <=> CH2CO + H", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -7885,6 +7939,7 @@ index = 428, label = "CH2CHO <=> CH3 + CO", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), arrhenius = [ @@ -8199,6 +8254,7 @@ index = 446, label = "CH2 + CO <=> CH2CO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(8.1e+11, 'cm^3/(mol*s)'), n=0.5, Ea=(4510, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -8287,6 +8343,7 @@ index = 456, label = "CH + CO <=> HCCO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -8630,6 +8687,7 @@ index = 481, label = "CH3CH2OOH <=> CH3CH2O + OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.1, 1, 100], 'atm'), arrhenius = [ @@ -8700,6 +8758,7 @@ index = 490, label = "CH3CHOOH <=> CH3CHO + OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([1, 10, 100], 'atm'), arrhenius = [ @@ -8714,6 +8773,7 @@ index = 491, label = "CH3CH2OO <=> CH2CH2OOH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.0001, 0.0003, 0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), arrhenius = [ @@ -8932,6 +8992,7 @@ index = 511, label = "CH2CHOOH <=> CH2CHO + OH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([1, 10, 50, 100], 'atm'), arrhenius = [ @@ -9019,6 +9080,7 @@ index = 518, label = "CH2CHOO <=> CH2CHO + O", degeneracy = 1, + elementary_high_p = True, duplicate = True, kinetics = MultiPDepArrhenius( arrhenius = [ @@ -9093,6 +9155,7 @@ index = 520, label = "CH2CHOO <=> CH2CO + OH", degeneracy = 1, + elementary_high_p = True, duplicate = True, kinetics = MultiPDepArrhenius( arrhenius = [ @@ -9130,6 +9193,7 @@ index = 521, label = "CH2CHOO <=> CH2O + HCO", degeneracy = 1, + elementary_high_p = True, duplicate = True, kinetics = MultiPDepArrhenius( arrhenius = [ @@ -9496,6 +9560,7 @@ index = 547, label = "OCHCO <=> HCO + CO", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.1, 1, 100], 'atm'), arrhenius = [ @@ -9545,6 +9610,7 @@ index = 550, label = "HOCHO <=> CO + H2O", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(7.5e+14, 's^-1'), n=0, Ea=(68710, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(4.1e+15, 'cm^3/(mol*s)'), n=0, Ea=(52980, 'cal/mol'), T0=(1, 'K')), @@ -9556,6 +9622,7 @@ index = 551, label = "HOCHO <=> CO2 + H2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(4.5e+13, 's^-1'), n=0, Ea=(68240, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(1.7e+15, 'cm^3/(mol*s)'), n=0, Ea=(51110, 'cal/mol'), T0=(1, 'K')), @@ -9657,6 +9724,7 @@ index = 562, label = "OCHO <=> CO2 + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1e+10, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -9727,6 +9795,7 @@ index = 569, label = "NH2 + H <=> NH3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -10097,6 +10166,7 @@ index = 609, label = "NNH <=> N2 + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1e+09, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -10187,6 +10257,7 @@ index = 619, label = "NH2OH <=> NH2 + OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.4e+20, 's^-1'), n=-1.31, Ea=(64080, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -10473,6 +10544,7 @@ index = 653, label = "NO + H <=> HNO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.5e+15, 'cm^3/(mol*s)'), n=-0.41, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -10554,6 +10626,7 @@ index = 662, label = "NO + O <=> NO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.3e+15, 'cm^3/(mol*s)'), n=-0.75, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -10621,6 +10694,7 @@ index = 669, label = "NO + OH <=> HONO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=-0.3, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -10706,6 +10780,7 @@ index = 677, label = "HNO2 <=> HONO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.5e+14, 's^-1'), n=0, Ea=(32300, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(3.1e+18, 'cm^3/(mol*s)'), n=0, Ea=(31500, 'cal/mol'), T0=(1, 'K')), @@ -10742,6 +10817,7 @@ index = 681, label = "NO2 + O <=> NO3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.5e+12, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(2.5e+20, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -10792,6 +10868,7 @@ index = 687, label = "NO2 + OH <=> HONO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(2.938e+25, 'cm^6/(mol^2*s)'), n=-3, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -10840,6 +10917,7 @@ index = 692, label = "N2O <=> N2 + O", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(9.9e+10, 's^-1'), n=0, Ea=(57901, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(6e+14, 'cm^3/(mol*s)'), n=0, Ea=(57444, 'cal/mol'), T0=(1, 'K')), @@ -10958,6 +11036,7 @@ index = 704, label = "NH2 + NH2 <=> N2H4", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.6e+14, 'cm^3/(mol*s)'), @@ -10983,6 +11062,7 @@ index = 705, label = "N2H4 <=> H2NN + H2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.4e+14, 's^-1'), n=0, Ea=(74911, 'cal/mol'), T0=(1, 'K')), ) @@ -11053,6 +11133,7 @@ index = 715, label = "N2H2 + H <=> N2H3", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(3871, 'cal/mol'), T0=(1, 'K')), ) @@ -11214,6 +11295,7 @@ index = 736, label = "H2NN <=> NNH + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(3.4e+26, 's^-1'), n=-4.83, Ea=(46228, 'cal/mol'), T0=(1, 'K')), ) @@ -11221,6 +11303,7 @@ index = 737, label = "H2NN <=> N2 + H2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(2.5e+14, 's^-1'), n=0, Ea=(52785, 'cal/mol'), T0=(1, 'K')), ) @@ -11228,6 +11311,7 @@ index = 738, label = "H2NN <=> N2H2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.3e+14, 's^-1'), n=0, Ea=(46931, 'cal/mol'), T0=(1, 'K')), ) @@ -11925,6 +12009,7 @@ index = 821, label = "CH3CN <=> CH2CN + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(7.9e+14, 's^-1'), n=0, Ea=(94940, 'cal/mol'), T0=(1, 'K')), ) @@ -12398,6 +12483,7 @@ index = 875, label = "CH + N2 <=> HNCN", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), arrhenius = [ @@ -12875,6 +12961,7 @@ index = 931, label = "H + NCN <=> HNCN", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), arrhenius = [ @@ -13042,6 +13129,7 @@ index = 935, label = "NCN + OH <=> NCNOH", degeneracy = 1, + elementary_high_p = True, kinetics = PDepArrhenius( pressures = ([0.01, 0.03, 0.05, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), arrhenius = [ @@ -13334,6 +13422,7 @@ index = 948, label = "NCNOH => NCNO + H", degeneracy = 1, + elementary_high_p = True, reversible = False, kinetics = PDepArrhenius( pressures = ([0.01, 0.03, 0.05, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), @@ -13444,6 +13533,7 @@ index = 959, label = "CH3 + NO <=> CH3NO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(192, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -13624,6 +13714,7 @@ index = 979, label = "C2H5 + NO <=> C2H5NO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -13748,6 +13839,7 @@ index = 996, label = "CH3NO2 <=> CH3 + NO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.8e+16, 's^-1'), n=0, Ea=(58500, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -13924,6 +14016,7 @@ index = 1016, label = "C2H5NO2 <=> CH3CH2ONO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(2.1e+10, 's^-1'), n=1, Ea=(60660, 'cal/mol'), T0=(1, 'K')), ) @@ -14032,6 +14125,7 @@ index = 1030, label = "C2H4 + NO2 <=> CH2CH2NO2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(9.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(14000, 'cal/mol'), T0=(1, 'K')), ) @@ -14039,6 +14133,7 @@ index = 1031, label = "CH3CHNO2 <=> C2H4 + NO2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(2e+13, 's^-1'), n=0, Ea=(22000, 'cal/mol'), T0=(1, 'K')), ) @@ -14046,6 +14141,7 @@ index = 1032, label = "CH3O + NO <=> CH3ONO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6e+14, 'cm^3/(mol*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -14094,6 +14190,7 @@ index = 1037, label = "CH3CH2O + NO <=> CH3CH2ONO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(-143, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(9.43e+19, 'cm^6/(mol^2*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -14116,6 +14213,7 @@ index = 1039, label = "CH3O + NO2 <=> CH3ONO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.2e+15, 'cm^3/(mol*s)'), n=-0.88, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -14157,6 +14255,7 @@ index = 1043, label = "CH3CH2O + NO2 <=> CH3CH2ONO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.1e+15, 'cm^3/(mol*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(5.88e+30, 'cm^6/(mol^2*s)'), n=-4, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -14764,6 +14863,7 @@ index = 1100, label = "CH3CH2NH2 <=> C2H4 + NH3", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(6.2e+67, 's^-1'), n=-15.944, Ea=(99348, 'cal/mol'), T0=(1, 'K')), ) @@ -14771,6 +14871,7 @@ index = 1101, label = "C2H5 + NH2 <=> CH3CH2NH2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(7.2e+12, 'cm^3/(mol*s)'), n=0.42, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -14787,6 +14888,7 @@ index = 1102, label = "CH3CHNH2 + H <=> CH3CH2NH2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0.22, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -14794,6 +14896,7 @@ index = 1103, label = "CH2CH2NH2 + H <=> CH3CH2NH2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0.16, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -14935,6 +15038,7 @@ index = 1121, label = "C2H4 + NH2 <=> CH2CH2NH2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(3955, 'cal/mol'), T0=(1, 'K')), ) @@ -14997,6 +15101,7 @@ index = 1129, label = "CH2CHNH2 + H <=> CH3CHNH2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.4e+09, 'cm^3/(mol*s)'), @@ -15022,6 +15127,7 @@ index = 1130, label = "CH3CHNH2 <=> CH3CHNH + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.1e+45, 's^-1'), n=-10.24, Ea=(47817, 'cal/mol'), T0=(1, 'K')), ) @@ -15122,6 +15228,7 @@ index = 1142, label = "CH3CH2NH <=> CH2NH + CH3", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.9e+10, 's^-1'), n=0, Ea=(23500, 'cal/mol'), T0=(1, 'K')), ) @@ -15129,6 +15236,7 @@ index = 1143, label = "CH3CH2NH <=> CH3CHNH + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.6e+36, 's^-1'), n=-7.92, Ea=(36342, 'cal/mol'), T0=(1, 'K')), ) @@ -15181,6 +15289,7 @@ index = 1149, label = "CHCHNH2 + H <=> CH2CHNH2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.9e+13, 'cm^3/(mol*s)'), n=0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(2.1e+24, 'cm^6/(mol^2*s)'), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -15196,6 +15305,7 @@ index = 1150, label = "CH2CNH2 + H <=> CH2CHNH2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.9e+13, 'cm^3/(mol*s)'), n=0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(2.1e+24, 'cm^6/(mol^2*s)'), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K')), @@ -15325,6 +15435,7 @@ index = 1165, label = "CH3CHNH <=> CH2CHNH2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(5e+18, 's^-1'), n=-2.4965, Ea=(67995, 'cal/mol'), T0=(1, 'K')), ) @@ -15332,6 +15443,7 @@ index = 1166, label = "CH2CHNH + H <=> CH3CHNH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (5.8e+13, 'cm^3/(mol*s)'), n = 0.18, @@ -15344,6 +15456,7 @@ index = 1167, label = "CH3 + HCNH <=> CH3CHNH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -15469,6 +15582,7 @@ index = 1182, label = "NH2 + C2H2 <=> CHCHNH2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (7.8e-18, 'cm^3/(mol*s)'), n = 8.31, @@ -15533,6 +15647,7 @@ index = 1188, label = "CHCNH2 + H <=> CH2CNH2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (1.7e+10, 'cm^3/(mol*s)'), @@ -15646,6 +15761,7 @@ index = 1201, label = "CH3CNH <=> CH3 + HNC", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(6.5e+18, 's^-1'), n=-2.52, Ea=(33000, 'cal/mol'), T0=(1, 'K')), ) @@ -15653,6 +15769,7 @@ index = 1202, label = "CH3CNH <=> CH3CN + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(7.7e+25, 's^-1'), n=-5.2, Ea=(24000, 'cal/mol'), T0=(1, 'K')), ) @@ -15742,6 +15859,7 @@ index = 1214, label = "CH3 + HCN <=> CH3CHN", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(9900, 'cal/mol'), T0=(1, 'K')), ) @@ -15868,6 +15986,7 @@ index = 1228, label = "CH2CNH <=> CH3CN", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(2.5e+13, 's^-1'), n=0, Ea=(70300, 'cal/mol'), T0=(1, 'K')), ) @@ -16015,6 +16134,7 @@ index = 1247, label = "CH2CHN(S) <=> c-C2H3N", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(3e+13, 's^-1'), n=0, Ea=(4000, 'cal/mol'), T0=(1, 'K')), ) @@ -16022,6 +16142,7 @@ index = 1248, label = "CH2CHN(S) <=> CH3CN", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(3e+13, 's^-1'), n=0, Ea=(8000, 'cal/mol'), T0=(1, 'K')), ) @@ -16045,6 +16166,7 @@ index = 1251, label = "c-C2H3N <=> CH3CN", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(4.7e+13, 's^-1'), n=0, Ea=(41500, 'cal/mol'), T0=(1, 'K')), ) @@ -16152,6 +16274,7 @@ index = 1263, label = "H2NCHO <=> CO + NH3", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(75514, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(8.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(49084, 'cal/mol'), T0=(1, 'K')), @@ -16225,6 +16348,7 @@ index = 1272, label = "H2NCO <=> CO + NH2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(5.9e+12, 's^-1'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(21700, 'cal/mol'), T0=(1, 'K')), @@ -16257,6 +16381,7 @@ index = 1276, label = "CH3NHCH2 + H <=> CH3NHCH3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.2e+17, 'cm^3/(mol*s)'), @@ -16282,6 +16407,7 @@ index = 1277, label = "CH3NCH3 + H <=> CH3NHCH3", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), ) @@ -16379,6 +16505,7 @@ index = 1288, label = "CH3NHCH2 <=> CH3 + CH2NH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(9.8e+43, 's^-1'), n=-10.302, Ea=(37459, 'cal/mol'), T0=(1, 'K')), ) @@ -16386,6 +16513,7 @@ index = 1289, label = "CH3NHCH2 <=> CH3NCH2 + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(5.9e+44, 's^-1'), n=-10.314, Ea=(46803, 'cal/mol'), T0=(1, 'K')), ) @@ -16447,6 +16575,7 @@ index = 1297, label = "CH3NCH3 <=> CH3NCH2 + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.6e+35, 's^-1'), n=-7.544, Ea=(38425, 'cal/mol'), T0=(1, 'K')), ) @@ -16489,6 +16618,7 @@ index = 1303, label = "CH2NCH2 + H <=> CH3NCH2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (5.8e+13, 'cm^3/(mol*s)'), n = 0.18, @@ -16586,6 +16716,7 @@ index = 1314, label = "CH2NCH2 <=> CH3NCH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.3e+45, 's^-1'), n=-10.068, Ea=(66111, 'cal/mol'), T0=(1, 'K')), ) @@ -16614,6 +16745,7 @@ index = 1318, label = "CH3NCH <=> CH3 + HCN", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(8.1e+15, 's^-1'), n=-2.375, Ea=(14942, 'cal/mol'), T0=(1, 'K')), ) diff --git a/input/kinetics/libraries/Sulfur/DMDS/reactions.py b/input/kinetics/libraries/Sulfur/DMDS/reactions.py index 64eea72527..1e4c8548d9 100644 --- a/input/kinetics/libraries/Sulfur/DMDS/reactions.py +++ b/input/kinetics/libraries/Sulfur/DMDS/reactions.py @@ -10,6 +10,7 @@ index = 1, label = "C2H5SJ1 <=> C2H5SJ2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(85.5, 's^-1'), n=3.04, Ea=(11.62, 'kcal/mol'), T0=(1, 'K')), longDesc = u""" @@ -25,6 +26,7 @@ index = 2, label = "C2H4 + SH <=> C2H5SJ2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(9960, 'cm^3/(mol*s)'), n=2.7, Ea=(-0.8, 'kcal/mol'), T0=(1, 'K')), ) @@ -32,6 +34,7 @@ # index = 3, # label = "Sa + Sa <=> S2", # degeneracy = 1, +# elementary_high_p = True, # kinetics = Arrhenius( # A = (1.6e+11, 'cm^3/(mol*s)'), # n = 1.3, diff --git a/input/kinetics/libraries/Sulfur/DMS/reactions.py b/input/kinetics/libraries/Sulfur/DMS/reactions.py index 849d60aa3d..0bc40cae76 100644 --- a/input/kinetics/libraries/Sulfur/DMS/reactions.py +++ b/input/kinetics/libraries/Sulfur/DMS/reactions.py @@ -44,6 +44,7 @@ index = 5, label = "CH3SSCH2J <=> CH3SCH2SJ", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(3.13e+11, 's^-1'), n=0.22, Ea=(31.93, 'kcal/mol'), T0=(1, 'K')), ) @@ -51,6 +52,7 @@ index = 6, label = "CH2S + CH3SJ <=> CH3SSCH2J", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (25500, 'cm^3/(mol*s)'), n = 2.77, @@ -63,6 +65,7 @@ index = 7, label = "CH2S + CH3SJ <=> CH3SCH2SJ", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (10900, 'cm^3/(mol*s)'), n = 2.79, @@ -75,6 +78,7 @@ index = 8, label = "CH3CH2SSCH2J <=> CH3CH2SCH2SJ", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(3.13e+11, 's^-1'), n=0.22, Ea=(31.93, 'kcal/mol'), T0=(1, 'K')), ) @@ -82,6 +86,7 @@ index = 9, label = "CH2S + CH3CH2SJ <=> CH3CH2SSCH2J", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (25500, 'cm^3/(mol*s)'), n = 2.77, @@ -106,6 +111,7 @@ index = 11, label = "CS2H2(2) + CH3J <=> CH3SSCH2J", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(3120, 'cm^3/(mol*s)'), n=2.72, Ea=(7.28, 'kcal/mol'), T0=(1, 'K')), ) @@ -113,6 +119,7 @@ index = 12, label = "CS2H2(2) + CH3J <=> CH3SCH2SJ", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(6180, 'cm^3/(mol*s)'), n=2.57, Ea=(-1.16, 'kcal/mol'), T0=(1, 'K')), ) @@ -120,6 +127,7 @@ index = 13, label = "CS2H2(2) + C2H5J <=> CH3CH2SSCH2J", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(3120, 'cm^3/(mol*s)'), n=2.72, Ea=(7.28, 'kcal/mol'), T0=(1, 'K')), ) @@ -127,6 +135,7 @@ index = 14, label = "CS2H2(2) + C2H5J <=> CH3CH2SCH2SJ", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(6180, 'cm^3/(mol*s)'), n=2.57, Ea=(-1.16, 'kcal/mol'), T0=(1, 'K')), ) @@ -134,6 +143,7 @@ index = 15, label = "CS2H2JJ <=> CS2H2(2)", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(2.08e+10, 's^-1'), n=1, Ea=(0, 'kcal/mol'), T0=(1, 'K')), ) @@ -141,6 +151,7 @@ index = 16, label = "CS2H(2)J <=> CS2H(1)J", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(2.08e+10, 's^-1'), n=1, Ea=(0, 'kcal/mol'), T0=(1, 'K')), ) @@ -148,6 +159,7 @@ index = 17, label = "CS2H2JJ <=> HJ + CS2H(1)J", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(3.19e+09, 's^-1'), n=1.55, Ea=(36.55, 'kcal/mol'), T0=(1, 'K')), ) @@ -155,6 +167,7 @@ index = 18, label = "CS2H(1)J <=> CS2 + HJ", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(2.52e+08, 's^-1'), n=1.74, Ea=(30.56, 'kcal/mol'), T0=(1, 'K')), ) @@ -197,6 +210,7 @@ index = 24, label = "C2H3S2(1)J <=> C2H3S2(2)J", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.2e-21, 's^-1'), n=9.96, Ea=(19.14, 'kcal/mol'), T0=(1, 'K')), ) @@ -204,6 +218,7 @@ index = 25, label = "C2H3S2(2)J <=> CS2 + CH3J", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(2.22e+12, 's^-1'), n=0.67, Ea=(10.64, 'kcal/mol'), T0=(1, 'K')), ) diff --git a/input/kinetics/libraries/Sulfur/DTBS/reactions.py b/input/kinetics/libraries/Sulfur/DTBS/reactions.py index b0be79819e..a0e7a3cb00 100755 --- a/input/kinetics/libraries/Sulfur/DTBS/reactions.py +++ b/input/kinetics/libraries/Sulfur/DTBS/reactions.py @@ -10,6 +10,7 @@ # entry( # index = 1, # label = "S2 <=> S2JJ", +# elementary_high_p = True, # degeneracy = 1, # kinetics = Arrhenius(A=(2.1e+10, 's^-1'), n=1, Ea=(0, 'kcal/mol'), T0=(1, 'K')), # ) @@ -18,6 +19,7 @@ index = 2, label = "C4H8JSH <=> C4H9SJ", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(3760, 's^-1'), n=2.4, Ea=(12.28, 'kcal/mol'), T0=(1, 'K')), ) diff --git a/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py index a3f1e6c263..d6181f1f4d 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py @@ -86,6 +86,7 @@ index = 5, label = "SO2 + OH <=> HOSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1.0e+25, 'cm^3/(mol*s)'), n = -4.34, @@ -150,6 +151,7 @@ index = 9, label = "SO <=> S + O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (4.0e+14, 's^-1'), n = 0.00, @@ -265,6 +267,7 @@ index = 16, label = "HSO + H <=> HSOH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (2.5e+20, 'cm^3/(mol*s)'), n = -3.14, @@ -313,6 +316,7 @@ index = 19, label = "HSO + H <=> H2SO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1.8e+17, 'cm^3/(mol*s)'), n = -2.47, @@ -409,6 +413,7 @@ index = 25, label = "HSO + O <=> HOSO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (6.9e+19, 'cm^3/(mol*s)'), n = -1.61, @@ -425,6 +430,7 @@ index = 26, label = "HSO + O <=> HSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1.1e+19, 'cm^3/(mol*s)'), n = -1.73, @@ -441,6 +447,7 @@ index = 27, label = "HSO + OH <=> HOSHO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (5.2e+28, 'cm^3/(mol*s)'), n = -5.44, @@ -506,6 +513,7 @@ index = 31, label = "HSOH <=> SH + OH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (2.8e+39, 's^-1'), n = -8.75, @@ -522,6 +530,7 @@ index = 32, label = "HSOH <=> S + H2O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (5.8e+29, 's^-1'), n = -5.60, @@ -538,6 +547,7 @@ index = 33, label = "HSOH <=> H2S + O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (9.8e+16, 's^-1'), n = -3.40, @@ -554,6 +564,7 @@ index = 34, label = "H2SO <=> H2S + O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (4.9e+28, 's^-1'), n = -6.66, @@ -570,6 +581,7 @@ index = 35, label = "HOSO <=> HOS + O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (2.5e+30, 's^-1'), n = -4.80, @@ -586,6 +598,7 @@ index = 36, label = "HOSO <=> SO2 + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (5.9e+34, 's^-1'), n = -5.67, @@ -650,6 +663,7 @@ index = 40, label = "HSO2 <=> SO2 + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1.2e+28, 's^-1'), n = -4.14, @@ -666,6 +680,7 @@ index = 41, label = "HSO2 <=> HOSO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1.1e+21, 's^-1'), n = -1.99, @@ -682,6 +697,7 @@ index = 42, label = "HOSO2 <=> HOSO + O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (5.4e+18, 's^-1'), n = -2.34, @@ -698,6 +714,7 @@ index = 43, label = "HOSO2 <=> SO3 + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1.4e+18, 's^-1'), n = -2.91, @@ -778,6 +795,7 @@ index = 48, label = "HOSHO <=> HOSO + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (6.4e+30, 's^-1'), n = -5.89, @@ -794,6 +812,7 @@ index = 49, label = "HOSHO <=> SO + H2O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1.2e+24, 's^-1'), n = -3.59, @@ -858,6 +877,7 @@ index = 53, label = "H2S <=> S + H2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (2.0e+14, 's^-1'), n = 0.00, diff --git a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py index 6491d9685c..5a111e9bc0 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py @@ -287,6 +287,7 @@ index = 17, label = "H2S + SO2 <=> H2S2O2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (3.5e+18, 'cm^3/(mol*s)'), n = -2.121, @@ -335,6 +336,7 @@ index = 20, label = "H2S + S2O <=> H2S3O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (2.4e+19, 'cm^3/(mol*s)'), n = -2.307, @@ -367,6 +369,7 @@ index = 22, label = "H2S + S2O <=> HSSSOH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (2.9, 'cm^3/(mol*s)'), n = 3.638, @@ -787,6 +790,7 @@ index = 48, label = "SH + SO2 <=> HSSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1e+13, 'cm^3/(mol*s)'), n = 0, @@ -1103,6 +1107,7 @@ index = 66, label = "SO2 + H <=> HSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.3e+08, 'cm^3/(mol*s)'), @@ -1131,6 +1136,7 @@ index = 67, label = "SO2 + H <=> HOSO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (2.4e+08, 'cm^3/(mol*s)'), @@ -1159,6 +1165,7 @@ index = 68, label = "SO2 + O <=> SO3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(1689, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1183,6 +1190,7 @@ index = 69, label = "SO2 + OH <=> HOSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.7e+12, 'cm^3/(mol*s)'), n=-0.27, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1206,6 +1214,7 @@ index = 70, label = "SO2 + H2O <=> VDW1", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1e+14, 'cm^3/(mol*s)'), n = 0, @@ -1398,6 +1407,7 @@ index = 82, label = "HSO + H <=> HSOH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (2.5e+20, 'cm^3/(mol*s)'), n = -3.14, @@ -1446,6 +1456,7 @@ index = 85, label = "HSO + H <=> H2SO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1.8e+17, 'cm^3/(mol*s)'), n = -2.47, @@ -1548,6 +1559,7 @@ index = 91, label = "HSO + OH <=> HOSHO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (5.2e+28, 'cm^3/(mol*s)'), n = -5.44, @@ -1998,6 +2010,7 @@ index = 119, label = "HSOH <=> SH + OH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (2.8e+39, 's^-1'), n = -8.75, @@ -2014,6 +2027,7 @@ index = 120, label = "HSOH <=> S + H2O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (5.8e+29, 's^-1'), n = -5.6, @@ -2030,6 +2044,7 @@ index = 121, label = "HSOH <=> H2S + O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (9.8e+16, 's^-1'), n = -3.4, @@ -2206,6 +2221,7 @@ index = 132, label = "HOSO <=> OH + SO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(9.9e+21, 's^-1'), n=-2.54, Ea=(75891, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2229,6 +2245,7 @@ index = 133, label = "HOSO <=> HSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+09, 's^-1'), n=1.03, Ea=(50000, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2704,6 +2721,7 @@ index = 162, label = "SH + O2 <=> HSOO", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius( A = (8.7e+14, 'cm^3/(mol*s)'), @@ -2729,6 +2747,7 @@ index = 163, label = "HSOO <=> HSO + O", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2e+19, 's^-1'), n=-1.07, Ea=(28374, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -2749,6 +2768,7 @@ index = 164, label = "H2SO <=> H2S + O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (4.9e+28, 's^-1'), n = -6.66, @@ -2765,6 +2785,7 @@ index = 165, label = "HOSHO <=> HOSO + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (6.4e+30, 's^-1'), n = -5.89, @@ -2781,6 +2802,7 @@ index = 166, label = "HOSHO <=> SO + H2O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1.2e+24, 's^-1'), n = -3.59, @@ -2845,6 +2867,7 @@ index = 170, label = "HOSO2 <=> HOSO + O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (5.4e+18, 's^-1'), n = -2.34, @@ -2861,6 +2884,7 @@ index = 171, label = "HOSO2 <=> SO3 + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1.4e+18, 's^-1'), n = -2.91, @@ -2957,6 +2981,7 @@ index = 177, label = "SH + SH <=> HSSH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (3.5e+12, 'cm^3/(mol*s)'), @@ -3553,6 +3578,7 @@ index = 211, label = "S + S <=> S2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(-825, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(7.2e+14, 'cm^6/(mol^2*s)'), n=0, Ea=(-408, 'cal/mol'), T0=(1, 'K')), @@ -4029,6 +4055,7 @@ index = 240, label = "SO2 + S <=> SSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(1689, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -4345,6 +4372,7 @@ index = 260, label = "HSSO2 <=> S2O + OH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1e+13, 's^-1'), n = 0, @@ -4409,6 +4437,7 @@ index = 264, label = "S3 + H2O <=> HSSSOH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1e+14, 'cm^3/(mol*s)'), n = 0, diff --git a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py index 1784771869..611d74f53c 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py @@ -138,6 +138,7 @@ index = 8, label = "OCS + S <=> OCS2", degeneracy = 1, + elementary_high_p = True, kinetics = MultiArrhenius( arrhenius = [ Arrhenius( @@ -557,6 +558,7 @@ index = 62, label = "SH + O2 <=> HSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=-0.26, Ea=(298, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -717,6 +719,7 @@ index = 71, label = "SO + OH <=> HOSO", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.6e+12, 'cm^3/(mol*s)'), n=0.5, Ea=(-400, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -799,6 +802,7 @@ index = 76, label = "SO2 + H <=> HSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (5.3e+08, 'cm^3/(mol*s)'), @@ -827,6 +831,7 @@ index = 77, label = "SO2 + H <=> HOSO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius( A = (2.4e+08, 'cm^3/(mol*s)'), @@ -855,6 +860,7 @@ index = 78, label = "SO2 + O <=> SO3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(1689, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -901,6 +907,7 @@ index = 80, label = "SO2 + OH <=> HOSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(5.7e+12, 'cm^3/(mol*s)'), n=-0.27, Ea=(0, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1114,6 +1121,7 @@ index = 93, label = "HSO + H <=> HSOH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (2.5e+20, 'cm^3/(mol*s)'), n = -3.14, @@ -1162,6 +1170,7 @@ index = 96, label = "HSO + H <=> H2SO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1.8e+17, 'cm^3/(mol*s)'), n = -2.47, @@ -1296,6 +1305,7 @@ index = 104, label = "HSO + OH <=> HOSHO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (5.2e+28, 'cm^3/(mol*s)'), n = -5.44, @@ -1360,6 +1370,7 @@ index = 108, label = "HSOH <=> SH + OH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (2.8e+39, 's^-1'), n = -8.75, @@ -1376,6 +1387,7 @@ index = 109, label = "HSOH <=> S + H2O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (5.8e+29, 's^-1'), n = -5.6, @@ -1392,6 +1404,7 @@ index = 110, label = "HSOH <=> H2S + O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (9.8e+16, 's^-1'), n = -3.4, @@ -1408,6 +1421,7 @@ index = 111, label = "HOSO <=> HSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1e+09, 's^-1'), n=1.03, Ea=(50000, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius( @@ -1563,6 +1577,7 @@ index = 120, label = "H2SO <=> H2S + O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (4.9e+28, 's^-1'), n = -6.66, @@ -1579,6 +1594,7 @@ index = 121, label = "HOSHO <=> HOSO + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (6.4e+30, 's^-1'), n = -5.89, @@ -1595,6 +1611,7 @@ index = 122, label = "HOSHO <=> SO + H2O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1.2e+24, 's^-1'), n = -3.59, @@ -1659,6 +1676,7 @@ index = 126, label = "HOSO2 <=> HOSO + O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (5.4e+18, 's^-1'), n = -2.34, @@ -1675,6 +1693,7 @@ index = 127, label = "HOSO2 <=> SO3 + H", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius( A = (1.4e+18, 's^-1'), n = -2.91, diff --git a/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py index 1c81346b95..5baae257f5 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py @@ -81,6 +81,7 @@ index = 5, label = "S + NO <=> SNO", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(300, 'K')), arrheniusLow = Arrhenius( @@ -104,6 +105,7 @@ # index = 6, # label = "SH + NO <=> HSNO", # degeneracy = 1, +# elementary_high_p = True, # kinetics = Troe( # arrheniusHigh = Arrhenius(A=(1.6e+13, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), # arrheniusLow = Arrhenius( From fb3ab72f8ad5f1287e80cf41088ae8c1d5b32162 Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 31 Aug 2018 12:09:13 -0400 Subject: [PATCH 43/68] Removed N5t atomType from the database Since N5t isn't physical --- .../kinetics/families/CO_Disproportionation/groups.py | 2 +- input/kinetics/families/Disproportionation/groups.py | 10 +++++----- input/kinetics/families/H_Abstraction/groups.py | 8 ++++---- 3 files changed, 10 insertions(+), 10 deletions(-) diff --git a/input/kinetics/families/CO_Disproportionation/groups.py b/input/kinetics/families/CO_Disproportionation/groups.py index 3e85633cdb..a17136c5a9 100644 --- a/input/kinetics/families/CO_Disproportionation/groups.py +++ b/input/kinetics/families/CO_Disproportionation/groups.py @@ -1368,7 +1368,7 @@ label = "N5_rad", group = """ -1 *1 [N5sc,N5dc,N5t,N5tc,N5b] u1 +1 *1 [N5sc,N5dc,N5tc,N5b] u1 """, kinetics = None, ) diff --git a/input/kinetics/families/Disproportionation/groups.py b/input/kinetics/families/Disproportionation/groups.py index da1bf2a283..81367d0ac9 100644 --- a/input/kinetics/families/Disproportionation/groups.py +++ b/input/kinetics/families/Disproportionation/groups.py @@ -1357,7 +1357,7 @@ label = "N5_rad", group = """ -1 *1 [N5sc,N5dc,N5t,N5tc,N5b] u1 +1 *1 [N5sc,N5dc,N5tc,N5b] u1 """, kinetics = None, ) @@ -2630,10 +2630,10 @@ label = "Cds/H2_d_N5rad", group = """ -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 [N5dc,N5ddc,N5t,N5tc] u1 p0 c+1 {1,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 [N5dc,N5ddc,N5tc] u1 p0 c+1 {1,D} +3 *4 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index 334f896052..401952bb00 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -4166,8 +4166,8 @@ label = "O_rad/OneDe", group = """ -1 *3 O u1 {2,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N3t,N5dc,N5t] u0 {1,S} +1 *3 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N3t,N5dc] u0 {1,S} """, kinetics = None, ) @@ -4290,8 +4290,8 @@ label = "O_rad/OneDeN", group = """ -1 *3 O u1 {2,S} -2 [N3d,N3t,N5dc,N5t] u0 {1,S} +1 *3 O u1 {2,S} +2 [N3d,N3t,N5dc] u0 {1,S} """, kinetics = None, ) From 617a369192326d403fe23c615b8cd28b9e66add5 Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 6 Jul 2018 10:01:56 -0400 Subject: [PATCH 44/68] Minor: removed non-ascii chars from Klipp_Glar2016 library --- .../libraries/Klippenstein_Glarborg2016/reactions.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py index c55b881b9e..6e7dab9346 100644 --- a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py +++ b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py @@ -2,15 +2,15 @@ # encoding: utf-8 name = "Klippenstein_Glarborg2016" -shortDesc = u"High pressure oxydation of methane" +shortDesc = u"High pressure oxidation of methane" longDesc = u""" Methane oxidation at high pressures and intermediate temperatures Validated against: -- flow-reactor at 700–900 K and 100 bar for fuel-air equivalence ratios 0.06 - 19.7, all highly diluted in nitrogen -- RCM at pressures of 15–80 bar and temperatures of 800–1250 K under stoichiometric and fuel-lean (0.5) conditions -- shock tube (1100–1700 K, 7–456 bar) -- flame speeds (1–10 bar) +- flow-reactor at 700-900 K and 100 bar for fuel-air equivalence ratios 0.06-19.7, all highly diluted in nitrogen +- RCM at pressures of 15-80 bar and temperatures of 800-1250 K under stoichiometric and fuel-lean (0.5) conditions +- shock tube (1100-1700 K, 7-456 bar) +- flame speeds (1-10 bar) High-pressure oxydation of methane Hamid Hashemi, Jakob M. Christensen, Sander Gersen, Howard Levinsky, Stephen J. Klippenstein, Peter Glarborg From 2a70a89941e6af3473848f5bf4f4f493978355e1 Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 6 Jul 2018 20:33:12 -0400 Subject: [PATCH 45/68] Added the alternative GlarborgH2S library in which estimated rates which have corresponding families in RMG were removed --- .../Sulfur/GlarborgH2S/alt/dictionary.txt | 276 ++ .../Sulfur/GlarborgH2S/alt/reactions.py | 3205 +++++++++++++++++ 2 files changed, 3481 insertions(+) create mode 100644 input/kinetics/libraries/Sulfur/GlarborgH2S/alt/dictionary.txt create mode 100644 input/kinetics/libraries/Sulfur/GlarborgH2S/alt/reactions.py diff --git a/input/kinetics/libraries/Sulfur/GlarborgH2S/alt/dictionary.txt b/input/kinetics/libraries/Sulfur/GlarborgH2S/alt/dictionary.txt new file mode 100644 index 0000000000..e628cbf76f --- /dev/null +++ b/input/kinetics/libraries/Sulfur/GlarborgH2S/alt/dictionary.txt @@ -0,0 +1,276 @@ +S8 +1 S u0 p2 c0 {2,S} {8,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {4,S} {6,S} +6 S u0 p2 c0 {5,S} {7,S} +7 S u0 p2 c0 {6,S} {8,S} +8 S u0 p2 c0 {1,S} {7,S} + +H2S2O2 +1 S u0 p1 c0 {2,S} {3,S} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 S u0 p2 c0 {1,S} {6,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +S3 +1 S u0 p1 c+1 {2,S} {3,D} +2 S u0 p3 c-1 {1,S} +3 S u0 p2 c0 {1,D} + +S2 +1 S u1 p2 c0 {2,S} +2 S u1 p2 c0 {1,S} + +S7 +1 S u0 p2 c0 {2,S} {7,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {4,S} {6,S} +6 S u0 p2 c0 {5,S} {7,S} +7 S u0 p2 c0 {1,S} {6,S} + +S6 +1 S u0 p2 c0 {2,S} {6,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {4,S} {6,S} +6 S u0 p2 c0 {1,S} {5,S} + +HSSSOH +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {5,S} +4 S u0 p2 c0 {2,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +S2O +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 S u0 p2 c0 {1,D} + +HOSO2 +multiplicity 2 +1 S u1 p0 c0 {2,S} {3,D} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} + +HOSHO +1 S u0 p1 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +O3 +1 O u0 p1 c+1 {2,S} {3,D} +2 O u0 p3 c-1 {1,S} +3 O u0 p2 c0 {1,D} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HSO +multiplicity 2 +1 S u1 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +HSS +multiplicity 2 +1 S u1 p1 c0 {2,D} {3,S} +2 S u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} + +S5 +1 S u0 p2 c0 {2,S} {5,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {3,S} {5,S} +5 S u0 p2 c0 {1,S} {4,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HOSO +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 S u1 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +HSO2 +multiplicity 2 +1 S u1 p0 c0 {2,S} {3,D} {4,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} + +HSOO +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +HSOH +1 S u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +HSSH +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H2SO +1 S u0 p1 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +S +multiplicity 3 +1 S u2 p2 c0 + +SO2 +1 S u0 p1 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +HOS +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2S3O +1 S u0 p1 c+1 {2,S} {3,S} {4,S} +2 S u0 p2 c0 {1,S} {5,S} +3 S u0 p2 c0 {1,S} {6,S} +4 O u0 p3 c-1 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +S4 +1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 S u0 p2 c0 {2,S} {4,S} +4 S u0 p2 c0 {1,S} {3,S} + +HSSO +multiplicity 2 +1 S u0 p2 c0 {2,S} {4,S} +2 S u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +SSO2 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 S u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} + +CO2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +SO3 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} + +H2S +1 S u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OSSO +1 S u0 p1 c0 {2,D} {3,D} +2 S u0 p1 c0 {1,D} {4,D} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {2,D} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +SH +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +SO +multiplicity 3 +1 S u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +SO(S) +1 S u0 p2 c0 {2,D} +2 O u0 p2 c0 {1,D} + +VDW1 +1 O u0 p2 c0 {2,D} +2 S u0 p1 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} + +HSSO2 +multiplicity 2 +1 S u0 p0 c0 {2,D} {3,D} {4,D} +2 S u1 p1 c0 {1,D} {5,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/libraries/Sulfur/GlarborgH2S/alt/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgH2S/alt/reactions.py new file mode 100644 index 0000000000..90c4701039 --- /dev/null +++ b/input/kinetics/libraries/Sulfur/GlarborgH2S/alt/reactions.py @@ -0,0 +1,3205 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Sulfur/GlarborgH2S/alt" +shortDesc = u"" +longDesc = u""" +An alternative library for GlarborgH2S +Does not contain estimations for which RMG has rules + +H2S oxidation at high pressures +An Exploratory Flow Reactor Study of H2S Oxidation at 30-100 Bar +Y. Song, H. Hashemi, J.M. Christensen, C. Zou, B.S. Haynes, P. Marshall, P. Glarborg +International Journal of Chemical Kinetics 49(1), 2017, 37-52 +doi: 10.1002/kin.21055 + +Note: The rate of reaction HSS + H <=> SH + SH was changed to avoid violating the collision limit +""" + +entry( + index = 6, + label = "H2S + HO2 <=> HSO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1, 'cm^3/(mol*s)'), + n = 3.288, + Ea = (6224, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou (Molina Sendt TST) 2009 +""", +) + +entry( + index = 9, + label = "H2S + O2 <=> HSO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (49100, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 10, + label = "H2S + O3 <=> SO2 + H2O", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1700, 'cm^3/(mol*s)'), n=2.67, Ea=(11390, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(13000, 'cm^3/(mol*s)'), n=2.19, Ea=(11607, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (5.3e+08, 'cm^3/(mol*s)'), + n = 1.66, + Ea = (11655, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""MOUHEM13""", +) + +entry( + index = 11, + label = "H2S + O3 <=> HOSO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1100, 'cm^3/(mol*s)'), + n = 2.77, + Ea = (11369, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +MOUHEM13 +""", +) + +entry( + index = 13, + label = "HSO + SH <=> SO + H2S", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +H2S+SO=HSO+SH 5.4E03 3.209 26824 ! +Zhou TST (2009) rv too fast +""", +) + +entry( + index = 15, + label = "H2S + SO(S) <=> HSO + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (11000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 16, + label = "H2S + SO2 <=> S2O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+06, 'cm^3/(mol*s)'), + n = 1.857, + Ea = (37810, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS J PHYS CHEM A 109 8180-8186 2005 +""", +) + +entry( + index = 17, + label = "H2S + SO2 <=> H2S2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e+18, 'cm^3/(mol*s)'), + n = -2.121, + Ea = (33530, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS JPCA 109 8180-8186 2005 +""", +) + +entry( + index = 18, + label = "H2S + HSO <=> SH + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (17300, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 20, + label = "H2S + S2O <=> H2S3O", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (2.4e+19, 'cm^3/(mol*s)'), + n = -2.307, + Ea = (30450, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS J PHYS CHEM A 109 8180-8186 2005 +""", +) + +entry( + index = 21, + label = "H2S + S2O <=> S3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8e+07, 'cm^3/(mol*s)'), + n = 1.506, + Ea = (34010, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS J PHYS CHEM A 109 8180-8186 2005 +""", +) + +entry( + index = 22, + label = "H2S + S2O <=> HSSSOH", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (2.9, 'cm^3/(mol*s)'), + n = 3.638, + Ea = (22681, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS J PHYS CHEM A 109 8180-8186 2005 +""", +) + +# entry( +# index = 23, +# label = "S + H <=> SH", +# degeneracy = 1, +# kinetics = ThirdBody( +# arrheniusLow = Arrhenius(A=(6.2e+16, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), +# efficiencies = {}, +# ), +# longDesc = +# u""" +# Sendt K Jazbec M Haynes BS PROC COMBUST INST 29 2439-2446 2002 est +# """, +# ) + +entry( + index = 25, + label = "SH + O <=> H + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.3e+11, 'cm^3/(mol*s)'), + n = 0.724, + Ea = (-1027, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS PROC COMBUST INST 31 257-265 2007 +alongd comment: valid only at 1 atm, taken from Table 4 in 10.1016/j.proci.2006.08.067 +""", +) + +entry( + index = 28, + label = "SH + OH <=> HOS + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7400, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est +""", +) + +entry( + index = 29, + label = "SH + HO2 <=> HSO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+08, 'cm^3/(mol*s)'), + n = 1.477, + Ea = (-2169, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou TST (2009) +""", +) + +entry( + index = 30, + label = "SH + HO2 <=> SO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (320, 'cm^3/(mol*s)'), + n = 2.579, + Ea = (-2071, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou (Molina Sendt TST) (2009) +""", +) + +entry( + index = 35, + label = "SH + O2 <=> H + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (150000, 'cm^3/(mol*s)'), + n = 2.123, + Ea = (11020, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +pw (PM 1606) +SH+O2=H+SO2 6.5E11 0.000 15000 ! +J.D. GArrido, M.Y. Ballester, Y. Orozco-Gonzalez, S. Canuto, J. Phys. Chem. A 2011, 115, 1453-1461. +""", +) + +# entry( +# index = 36, +# label = "SH + H2O2 <=> HSOH + OH", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (9500, 'cm^3/(mol*s)'), +# n = 2.8, +# Ea = (9829, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# longDesc = +# u""" +# Zhou TST (2009) +# """, +# ) + +entry( + index = 37, + label = "SH + O3 <=> HSO + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.7e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (556, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ATKTRO04 +""", +) + +entry( + index = 38, + label = "SH + S <=> S2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+12, 'cm^3/(mol*s)'), + n = 0.543, + Ea = (-29, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou QRRK (2009) +""", +) + +entry( + index = 39, + label = "SH + SO <=> HSO + S", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (25000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 41, + label = "SH + HSO <=> S + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (11000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 42, + label = "SH + HSO <=> S2O + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (14250, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 43, + label = "S2O + H2 <=> SH + HOS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (46000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 44, + label = "SH + SO <=> S2O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 45, + label = "SH + SO2 <=> HSO + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (32000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 46, + label = "SH + SO2 <=> HOS + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (36000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 47, + label = "SH + SO2 <=> OH + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (32000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 48, + label = "SH + SO2 <=> HSSO2", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (33000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +# entry( +# index = 259, +# label = "HSSO2 <=> SH + SO2", +# degeneracy = 1, +# elementary_high_p = True, +# duplicate = True, +# kinetics = ThirdBody( +# arrheniusLow = Arrhenius(A=(1e+17, 'cm^3/(mol*s)'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), +# efficiencies = {}, +# ), +# longDesc = +# u""" +# Zhou est (2009) +# +# alongd comment: +# The reactions "SH + SO2 <=> HSSO2", "HSSO2 <=> SH + SO2" in this library are taken from +# Zhou, C. Ph.D. thesis, The University of Sydney, 2009 +# I couldn't locate this thesis, and I ASSUME that these two represent the same pathway, each from a different direction. +# I'm leaving only the high-P limit reaction in this library, and commenting out the ThirdBody one. +# """, +# ) + +entry( + index = 49, + label = "S + OH <=> H + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+13, 'cm^3/(mol*s)'), + n = 0.191, + Ea = (-1361, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS Proc Combust Inst 2007, 31, 257-265 +""", +) + +entry( + index = 50, + label = "S + HO2 <=> SO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.7e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Ballester MY VArandas, AJC IJCK 40 533-540 2008 +""", +) + +entry( + index = 51, + label = "S + HO2 <=> HOS + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 53, + label = "S + O3 <=> SO + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Atkinson R Baulch DL Cox RA Crowley JN Hampson RF Hynes RG Jenkin ME Rossi MJ Troe J Atmos Chem Phys 2004 4 1461-1738. +""", +) + +entry( + index = 54, + label = "S + H2O2 <=> HOS + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 60, + label = "SO + O3 <=> SO2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (2325, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Atkinson R Baulch DL Cox RA Crowley JN Hampson RF Hynes RG Jenkin ME Rossi MJ Troe J Atmos Chem Phys 2004 4 1461-1738. +""", +) + +entry( + index = 61, + label = "SO + S <=> S2O", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (4.1e+22, 'cm^6/(mol^2*s)'), + n = -2.17, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1.5}, + ), + longDesc = +u""" +est as SO+O+M +""", +) + +entry( + index = 62, + label = "SO + SH <=> S2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (4320, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +est +Zhou est (2009) +""", +) + +entry( + index = 63, + label = "SO(S) <=> SO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" +Rasmussen CL GlArborg P MArshall P Proc Combust Inst 2007, 31, 339-347 +""", +) + +entry( + index = 64, + label = "SO(S) + O2 <=> SO2 + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Rasmussen CL GlArborg P MArshall P Proc Combust Inst 2007, 31, 339-347 +""", +) + +entry( + index = 69, + label = "SO2 + OH <=> HOSO2", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(5.7e+12, 'cm^3/(mol*s)'), n=-0.27, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.7e+27, 'cm^6/(mol^2*s)'), + n = -4.09, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.1, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'O=S=O': 5, 'O': 5, 'N#N': 1}, + ), + longDesc = +u""" +MA Blitz KJ Hughes MJ Pilling J Phys Chem A 107 (2003) 1971-1978 +""", +) + +entry( + index = 70, + label = "SO2 + H2O <=> VDW1", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 71, + label = "SO2 + O3 <=> SO3 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (14000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +JPL 02 upper limit Zhou (2009) +""", +) + +entry( + index = 74, + label = "SO2 + SO2 <=> SO3 + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+07, 'cm^3/(mol*s)'), + n = 2, + Ea = (75000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +L HindiyArti P GlArborg P MArshall J. Phys. Chem. A 111 (2007) 3984-3991 +""", +) + +entry( + index = 76, + label = "SO3 + H <=> HOSO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (250000, 'cm^3/(mol*s)'), + n = 2.92, + Ea = (50300, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 79, + label = "SO3 + S <=> SO + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 80, + label = "HSO + H <=> SO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Rasmussen CL GlArborg P MArshall P Proc Combust Inst 2007, 31, 339-347 est +""", +) + +entry( + index = 81, + label = "HSO + H <=> HOS + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (4000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 82, + label = "HSO + H <=> HSOH", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (2.5e+20, 'cm^3/(mol*s)'), + n = -3.14, + Ea = (920, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 83, + label = "HSO + H <=> SH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+19, 'cm^3/(mol*s)'), + n = -1.86, + Ea = (1560, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 84, + label = "HSO + H <=> S + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+09, 'cm^3/(mol*s)'), + n = 1.37, + Ea = (-340, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 85, + label = "HSO + H <=> H2SO", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (1.8e+17, 'cm^3/(mol*s)'), + n = -2.47, + Ea = (50, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +alongd comment: Differs by O(3) than the R-Rec rate [H_rad;S2sJ] +""", +) + +entry( + index = 87, + label = "HSO + O <=> SO2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.5e+14, 'cm^3/(mol*s)'), + n = -0.4, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 88, + label = "HSO + O <=> HOSO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (6.9e+19, 'cm^6/(mol^2*s)'), + n = -1.61, + Ea = (1590, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 89, + label = "HSO + O <=> HOS + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.8e+08, 'cm^3/(mol*s)'), + n = 1.02, + Ea = (5340, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 90, + label = "HSO + O <=> OH + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+13, 'cm^3/(mol*s)'), + n = 0.15, + Ea = (300, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 91, + label = "HSO + OH <=> HOSHO", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (5.2e+28, 'cm^3/(mol*s)'), + n = -5.44, + Ea = (3170, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +alongd comment: Differs by O(3) than the R-Rec rate Average of [H_rad;Y_rad + S_rad;Y_rad + Ct_rad;Y_rad + O_rad;Y_rad + O2_birad;Y_rad + Cd_rad;Y_rad + Cb_rad;Y_rad + CO_rad;Y_rad + Cs_rad;Y_rad + N3_rad;Y_rad + N5_rad;Y_rad + Y_rad;H_rad + Y_rad;S_rad + Y_rad;Ct_rad + Y_rad;O_rad + Y_rad;O2_birad + Y_rad;Cd_rad + Y_rad;Cb_rad + Y_rad;CO_rad + Y_rad;Cs_rad + Y_rad;N3_rad + Y_rad;N5_rad] +""", +) + +entry( + index = 92, + label = "HSO + OH <=> HOSO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.3e+07, 'cm^3/(mol*s)'), + n = 1.57, + Ea = (3750, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 93, + label = "HSO + OH <=> SO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+09, 'cm^3/(mol*s)'), + n = 1.03, + Ea = (470, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 94, + label = "HSO + OH <=> H2 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 95, + label = "HSO + HO2 <=> SO + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 96, + label = "HSO + O2 <=> SO + HO2", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (640000, 'cm^3/(mol*s)'), + n = 2.627, + Ea = (19013, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (29, 'cm^3/(mol*s)'), + n = 3.2, + Ea = (14529, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + longDesc = u""" +1. Zhou TST (2009) (quArtet TS); Ea-2.5 kcal/mol (pw) +2. pw (PM 2015) (doublet TS)""", +) + +entry( + index = 97, + label = "HSO + O2 <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (37, 'cm^3/(mol*s)'), + n = 2.764, + Ea = (6575, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou TST (2009) +""", +) + +entry( + index = 99, + label = "HSO + O3 <=> SH + O2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (2230, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ATKTRO04, LEEWAN94 +""", +) + +entry( + index = 100, + label = "HSO + O3 <=> HSO2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (2230, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +ATKTRO04, LEEWAN94 +""", +) + +entry( + index = 101, + label = "HSO + O3 <=> SO + OH + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5, 'cm^3/(mol*s)'), + n = 3.63, + Ea = (7191, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +pw (PM 151027) +""", +) + +entry( + index = 102, + label = "HSO + HSO <=> SO + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 103, + label = "HSO + S2 <=> HSS + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (3000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 107, + label = "HOS + N2 <=> HSO + N2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.9e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (24601, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS Proc Combust Inst 2007, 31, 257-265 +""", +) + +entry( + index = 110, + label = "HOS + O <=> H + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 112, + label = "HOS + OH <=> H2 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 114, + label = "HOS + O2 <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (37, 'cm^3/(mol*s)'), + n = 2.764, + Ea = (6575, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 117, + label = "HOS + S2 <=> HSS + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 118, + label = "HOS + S2 <=> S3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (13000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 120, + label = "HSOH <=> S + H2O", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (5.8e+29, 's^-1'), + n = -5.6, + Ea = (54500, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 121, + label = "HSOH <=> H2S + O", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (9.8e+16, 's^-1'), + n = -3.4, + Ea = (86500, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 122, + label = "HSOH + HO2 <=> HSO + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 124, + label = "HSOH + O2 <=> HSO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (26000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 126, + label = "HSOH + O <=> HSO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 128, + label = "HSOH + H <=> HSO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 130, + label = "HSOH + OH <=> HSO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 134, + label = "HOSO <=> O + HOS", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (2.5e+30, 'cm^3/(mol*s)'), + n = -4.8, + Ea = (119000, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 136, + label = "HOSO + H <=> SO(S) + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +X Hu P MArshall, poster presented at the 18th International Symposium on Gas Kinetics, Bristol, UK, August, 7-12, 2004 +""", +) + +entry( + index = 143, + label = "HOSO + SO <=> SO2 + HSO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 145, + label = "HOSO + HSO <=> SO2 + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 147, + label = "HOSO + HSS <=> SO2 + HSSH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 148, + label = "HOSO + S2 <=> SO2 + HSS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 149, + label = "HSO2 + H <=> SO2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)'), + n = 0.46, + Ea = (-262, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +X Hu P MArshall, poster presented at the 18th International Symposium on Gas Kinetics, Bristol, UK, August, 7-12, 2004 +""", +) + +entry( + index = 150, + label = "HSO2 + O <=> SO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 151, + label = "HSO2 + OH <=> SO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 152, + label = "HSO2 + HO2 <=> SO2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 154, + label = "HSO2 + O3 <=> SO2 + OH + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +est +""", +) + +entry( + index = 155, + label = "HSO2 + SH <=> SO2 + H2S", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 156, + label = "HSO2 + S <=> SO2 + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 157, + label = "HSO2 + SO <=> SO2 + HSO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 158, + label = "HSO2 + SO <=> SO2 + HOS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 159, + label = "HSO2 + HSO <=> SO2 + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 160, + label = "HSO2 + HSS <=> SO2 + HSSH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 161, + label = "HSO2 + S2 <=> SO2 + HSS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 164, + label = "H2SO <=> H2S + O", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (4.9e+28, 's^-1'), + n = -6.66, + Ea = (71700, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 166, + label = "HOSHO <=> SO + H2O", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (1.2e+24, 's^-1'), + n = -3.59, + Ea = (59500, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 170, + label = "HOSO2 <=> HOSO + O", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (5.4e+18, 's^-1'), + n = -2.34, + Ea = (106300, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 172, + label = "HOSO2 + H <=> SO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +P GlArborg D Kubel K Dam-Johansen H-M Chiang JW Bozzelli Int J Chem Kinet 28 (1996) 773-790 +""", +) + +entry( + index = 179, + label = "HSSH + H <=> HSS + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+07, 'cm^3/(mol*s)'), + n = 1.933, + Ea = (-1408, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +entry( + index = 181, + label = "HSSH + O <=> HSS + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 182, + label = "HSSH + O <=> HSO + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 183, + label = "HSSH + OH <=> HSS + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 184, + label = "HSSH + HO2 <=> HSS + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 185, + label = "HSSH + O2 <=> HSS + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (26000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 186, + label = "HSSH + S <=> HSS + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.9e+06, 'cm^3/(mol*s)'), + n = 2.31, + Ea = (1204, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +entry( + index = 187, + label = "HSSH + SH <=> HSS + H2S", + degeneracy = 1, + kinetics = Arrhenius( + A = (6400, 'cm^3/(mol*s)'), + n = 2.98, + Ea = (-1480, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +entry( + index = 188, + label = "HSSH + SO <=> HSS + HSO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (15000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 189, + label = "HSSH + SO <=> HSS + HOS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (19000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 190, + label = "HSSH + HSO <=> HSS + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (2000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 191, + label = "HSSH + HOS <=> HSS + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (2000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 192, + label = "S2 + H <=> HSS", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.2e+25, 'cm^6/(mol^2*s)'), + n = -2.84, + Ea = (1665, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'S': 1.1, '[Ar]': 0.88}, + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +entry( + index = 193, + label = "HSS + H <=> SH + SH", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.7e+07, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (-1030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+13, 'cm^3/(mol*s)'), + n = 0.35, + Ea = (210, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + longDesc = u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247 + +* Note: This reaction describes both the singlet and triplet surfaces. +Since the original rate for the singlet surface caused this rate to violate the collision limit, +It was reduced (by alongd) to match the singlet surface rate +reported by K. Sendt, M. Jazbec, B.S. Haynes 2002 https://doi.org/10.1016/S1540-7489(02)80297-8 +(Table 1, R8, comment d)""", +) + +entry( + index = 194, + label = "HSS + H <=> H2 + S2", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+08, 'cm^3/(mol*s)'), n=1.75, Ea=(-877, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.9e+16, 'cm^3/(mol*s)'), + n = -0.894, + Ea = (-56, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247""", +) + +entry( + index = 195, + label = "HSS + H <=> H2S + S", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.5e+08, 'cm^3/(mol*s)'), + n = 1.551, + Ea = (2259, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.2e+18, 'cm^3/(mol*s)'), + n = -1.563, + Ea = (472, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""2. CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247""", +) + +entry( + index = 196, + label = "HSS + O <=> S2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 197, + label = "HSS + O <=> SH + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 198, + label = "HSS + OH <=> S2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 199, + label = "HSS + HO2 <=> S2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 200, + label = "HSS + O2 <=> HSSO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (26000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 201, + label = "HSS + O2 <=> S2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (84, 'cm^3/(mol*s)'), + n = 2.95, + Ea = (7071, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +pw (PM 2015) +""", +) + +entry( + index = 202, + label = "HSS + O2 <=> HSO + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6600, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (7071, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou (Molina Sendt TST) (2009) +""", +) + +entry( + index = 203, + label = "HSS + S <=> S2 + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+06, 'cm^3/(mol*s)'), + n = 2.2, + Ea = (-600, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +entry( + index = 204, + label = "HSS + SH <=> H2S + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6300, 'cm^3/(mol*s)'), + n = 3.05, + Ea = (-1105, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +entry( + index = 205, + label = "HSS + SO <=> S3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (14900, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 206, + label = "HSS + SO3 <=> HSSO + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (10000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 207, + label = "HSS + HSO <=> HSSO + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 208, + label = "HSS + HSO <=> S2 + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 209, + label = "HSS + HOS <=> S2 + HSOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 210, + label = "HSS + HSS <=> HSSH + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.6, 'cm^3/(mol*s)'), + n = 3.37, + Ea = (-1672, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +""", +) + +# entry( +# index = 211, +# label = "S + S <=> S2", +# degeneracy = 1, +# elementary_high_p = True, +# kinetics = Lindemann( +# arrheniusHigh = Arrhenius(A=(1.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(-825, 'cal/mol'), T0=(1, 'K')), +# arrheniusLow = Arrhenius(A=(7.2e+14, 'cm^6/(mol^2*s)'), n=0, Ea=(-408, 'cal/mol'), T0=(1, 'K')), +# efficiencies = {}, +# ), +# longDesc = +# u""" +# Du, S.Y.; Francisco, J.S.; Shepler, B.C.; Peterson, K.A. J. Chem. Phys. 128 204306 2008 +# alongd comment: the above reference is only valid between 100-500 K +# """, +# ) + +entry( + index = 212, + label = "S2 + O <=> S2O", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.9e+21, 'cm^6/(mol^2*s)'), n=-2.8, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + longDesc = +u""" +Zhou (2009) est O+O+M +""", +) + +entry( + index = 213, + label = "S2 + O <=> SO + S", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+11, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (-231, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou TST (2009) +Singleton DL Cvetanovic RJ JPCRD 17:1377 1988 7.0E12 0 0 +""", +) + +entry( + index = 214, + label = "S2 + O2 <=> S2O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (17000, 'cm^3/(mol*s)'), + n = 2.539, + Ea = (34376, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou TST (2009) +""", +) + +entry( + index = 215, + label = "S2 + O2 <=> SO + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3003, 'cm^3/(mol*s)'), + n = 2.453, + Ea = (30440, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou TST (2009) +""", +) + +entry( + index = 216, + label = "S2 + S <=> S3", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+15, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 217, + label = "S2 + S2 <=> S4", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+15, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 218, + label = "S2O + H <=> HSSO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (6.4e+22, 'cm^6/(mol^2*s)'), + n = -2.591, + Ea = (287, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou (2009) est HSO+M +""", +) + +entry( + index = 219, + label = "S2O + H <=> OH + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 220, + label = "S2O + O <=> SO + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.3e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Singleton DL Cvetanovic RJ JPCRD 17:1377 1988 +S2O+OH=S2+HO2 1.0E13 0.000 40000 ! +Zhou est (2009) +""", +) + +entry( + index = 221, + label = "S2O + S <=> SO + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 222, + label = "S2O + SH <=> HSO + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (5000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 223, + label = "S2O + SH <=> HSS + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 224, + label = "S2O + SH <=> S3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (21450, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 225, + label = "S2O + SO2 <=> S2 + SO3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (20000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 226, + label = "S2O + HSO2 <=> HSSO + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (32000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +S2O+S2=S3+SO 1.0E14 0.000 18000 ! +Zhou est (2009) +""", +) + +entry( + index = 227, + label = "S2O + S2O <=> S3 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (2600, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 228, + label = "HSSO + H <=> S2O + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 229, + label = "HSSO + H <=> HSS + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 230, + label = "HSSO + O <=> S2O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 231, + label = "HSSO + O <=> SH + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 232, + label = "HSSO + OH <=> S2O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 233, + label = "HSSO + OH <=> HSS + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (27000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 234, + label = "HSSO + HO2 <=> S2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 235, + label = "HSSO + S <=> HSS + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 236, + label = "HSSO + S <=> S2O + SH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 237, + label = "HSSO + SH <=> S2O + H2S", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 238, + label = "HSSO + HSS <=> S2O + HSSH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 239, + label = "HSSO + S2 <=> S2O + HSS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 240, + label = "SO2 + S <=> SSO2", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(1689, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.9e+28, 'cm^6/(mol^2*s)'), + n = -3.58, + Ea = (5206, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.43, + T3 = (371, 'K'), + T1 = (7442, 'K'), + efficiencies = {'O=S=O': 10, 'O': 10, 'N#N': 1}, + ), + longDesc = +u""" +est 10 x SO2+O+M +SSO2+M=S+SO2+M 1.0E15 0.000 30000 ! +Zhou est (2009) +""", +) + +entry( + index = 241, + label = "SSO2 + H <=> SH + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +est pw +""", +) + +entry( + index = 242, + label = "SSO2 + O <=> SO + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +est pw +""", +) + +entry( + index = 243, + label = "SSO2 + OH <=> HOS + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +est pw +""", +) + +entry( + index = 244, + label = "SSO2 + S <=> S2 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 245, + label = "SO + SO <=> OSSO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (3.2e+32, 'cm^6/(mol^2*s)'), + n = -5.75, + Ea = (3044, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou TST (2009) +""", +) + +entry( + index = 246, + label = "OSSO + H <=> OH + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 247, + label = "OSSO + H <=> SO + HSO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 248, + label = "OSSO + H <=> SO + HOS", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 249, + label = "OSSO + H <=> HO2 + S2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (12570, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 250, + label = "OSSO + O <=> SO + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 251, + label = "OSSO + O <=> O2 + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 252, + label = "OSSO + OH <=> HO2 + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (11350, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 253, + label = "OSSO + OH <=> HOSO + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 254, + label = "OSSO + SO <=> SO2 + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 255, + label = "OSSO + S <=> S2O + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 256, + label = "OSSO + S <=> S2 + SO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 257, + label = "OSSO + SH <=> HSO + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 258, + label = "OSSO + S2 <=> S2O + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 260, + label = "HSSO2 <=> S2O + OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (1e+13, 's^-1'), + n = 0, + Ea = (33700, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 261, + label = "H2S2O2 + H2O <=> H2S + VDW1", + degeneracy = 1, + kinetics = Arrhenius( + A = (390000, 'cm^3/(mol*s)'), + n = 1.66, + Ea = (3740, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS J PHYS CHEM A 109 8180-8186 2005 +""", +) + +entry( + index = 262, + label = "H2S2O2 + H2O <=> H2O + H2O + S2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (360000, 'cm^3/(mol*s)'), + n = 1.562, + Ea = (14290, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Sendt K Haynes BS J PHYS CHEM A 109 8180-8186 2005 +""", +) + +entry( + index = 264, + label = "S3 + H2O <=> HSSSOH", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (25000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 265, + label = "S3 + S2 <=> S5", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+15, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 266, + label = "S3 + S3 <=> S6", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+15, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 267, + label = "S3 + S2O <=> S4 + SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 268, + label = "S3 + S4 <=> S7", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+15, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou est (2009) +""", +) + +entry( + index = 269, + label = "S4 + S4 <=> S8", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+15, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + longDesc = +u""" +Zhou est (2009) +""", +) From 6e72bb7d948787e131d8c1275c5114f3ded7c97d Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 6 Jul 2018 20:33:28 -0400 Subject: [PATCH 46/68] Minor: added a comment to GlarborgH2S --- input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py | 1 + 1 file changed, 1 insertion(+) diff --git a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py index 5a111e9bc0..688a2820ed 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py @@ -425,6 +425,7 @@ longDesc = u""" Sendt K Haynes BS PROC COMBUST INST 31 257-265 2007 +alongd comment: valid only at 1 atm, taken from Table 4 in 10.1016/j.proci.2006.08.067 """, ) From c4b6a6db0ca8f3e8f451abdeeb72a6575c91b9e4 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 9 Jul 2018 11:36:02 -0400 Subject: [PATCH 47/68] Updated OSO(T) and OOS(T) in primaryNS thermo library The data for OSO(T) was previously (very) wrong --- input/thermo/libraries/primaryNS.py | 80 ++++++++++++++--------------- 1 file changed, 39 insertions(+), 41 deletions(-) diff --git a/input/thermo/libraries/primaryNS.py b/input/thermo/libraries/primaryNS.py index e34b64b1f4..fb643a96f6 100644 --- a/input/thermo/libraries/primaryNS.py +++ b/input/thermo/libraries/primaryNS.py @@ -396,7 +396,7 @@ entry( index = 15, - label = "SO2(T)", + label = "OSO(T)", molecule = """ multiplicity 3 @@ -407,47 +407,46 @@ thermo = NASA( polynomials = [ NASAPolynomial( - coeffs = [3.98165, 0.00101162, 1.85563e-05, -3.48567e-08, 1.89672e-11, -567.276, 7.74439], + coeffs = [3.9676, 0.00189329, 2.31571e-05, -5.14929e-08, 3.17715e-11, 46018.7, 8.61359], Tmin = (10, 'K'), - Tmax = (628.385, 'K'), + Tmax = (585.659, 'K'), ), NASAPolynomial( - coeffs = [3.8789, 0.0062633, -4.95469e-06, 1.73009e-09, -2.21003e-13, -645.136, 7.47009], - Tmin = (628.385, 'K'), + coeffs = [4.60402, 0.00505536, -4.17317e-06, 1.50935e-09, -1.98437e-13, 45815.4, 4.78435], + Tmin = (585.659, 'K'), Tmax = (3000, 'K'), ), ], Tmin = (10, 'K'), Tmax = (3000, 'K'), - E0 = (-4.72505, 'kJ/mol'), + E0 = (382.608, 'kJ/mol'), Cp0 = (33.2579, 'J/(mol*K)'), CpInf = (58.2013, 'J/(mol*K)'), ), - shortDesc = u"""UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ""", + shortDesc = u"""CCSD(T)-F12a//cc-pVTZ-F12//B3LYP/6-311+G(2d,p)""", longDesc = u""" - SMILES: [O][S]=O + SMILES: [O][S]=O, [O]S[O] - calculated by alongd (xq1112, xc1063) at the UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ level of theory - frequencies calculated at UM06-2x/cc-pVTZ + calculated by alongd (xq1287, xc1112) at the CCSD(T)-F12a//cc-pVTZ-F12//B3LYP/6-311+G(2d,p) level of theory (no rotors) - Thermodynamics for SO2(T): - Enthalpy of formation (298 K) = 1.526 kcal/mol - Entropy of formation (298 K) = 62.167 cal/(mol*K) + Thermodynamics for OSO(T): + Enthalpy of formation (298 K) = 94.199 kcal/mol + Entropy of formation (298 K) = 64.422 cal/(mol*K) =========== =========== =========== =========== =========== Temperature Heat cap. Enthalpy Entropy Free energy (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) =========== =========== =========== =========== =========== - 300 10.269 1.547 62.235 -17.124 - 400 11.148 2.619 65.314 -23.507 - 500 11.834 3.770 67.879 -30.170 - 600 12.317 4.979 70.082 -37.070 - 800 12.944 7.510 73.719 -51.465 - 1000 13.308 10.139 76.650 -66.511 - 1500 13.604 16.890 82.121 -106.292 - 2000 13.695 23.713 86.046 -148.379 - 2400 13.823 29.216 88.554 -183.314 + 300 10.903 94.221 64.495 74.873 + 400 11.820 95.360 67.764 68.254 + 500 12.425 96.574 70.472 61.338 + 600 12.788 97.836 72.772 54.173 + 800 13.253 100.445 76.521 39.228 + 1000 13.507 103.123 79.508 23.615 + 1500 13.686 109.938 85.032 -17.610 + 2000 13.755 116.794 88.976 -61.159 + 2400 13.873 122.319 91.494 -97.267 =========== =========== =========== =========== =========== """, ) @@ -465,47 +464,46 @@ thermo = NASA( polynomials = [ NASAPolynomial( - coeffs = [3.96096, 0.00261375, 2.4909e-05, -6.85964e-08, 5.17961e-11, 32260.3, 8.78751], + coeffs = [3.96011, 0.0025733, 2.55356e-05, -6.72978e-08, 4.84507e-11, 33434.7, 8.77386], Tmin = (10, 'K'), - Tmax = (482.017, 'K'), + Tmax = (508.046, 'K'), ), NASAPolynomial( - coeffs = [4.54997, 0.00476677, -3.70181e-06, 1.2788e-09, -1.62367e-13, 32121.7, 5.52727], - Tmin = (482.017, 'K'), + coeffs = [4.67958, 0.00470058, -3.75057e-06, 1.32005e-09, -1.69845e-13, 33261, 4.80039], + Tmin = (508.046, 'K'), Tmax = (3000, 'K'), ), ], Tmin = (10, 'K'), Tmax = (3000, 'K'), - E0 = (268.22, 'kJ/mol'), + E0 = (277.982, 'kJ/mol'), Cp0 = (33.2579, 'J/(mol*K)'), CpInf = (58.2013, 'J/(mol*K)'), ), - shortDesc = u"""UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ""", + shortDesc = u"""CCSD(T)-F12a//cc-pVTZ-F12//B3LYP/6-311+G(2d,p)""", longDesc = u""" SMILES: [O]O[S] - calculated by alongd (xq1116, xc1067) at the UCCSD(T)-F12a/cc-pVTZ-f12//UM06-2x/cc-pVTZ level of theory - frequencies calculated at UM06-2x/cc-pVTZ + calculated by alongd (xq1286, xc1111) at the CCSD(T)-F12a//cc-pVTZ-F12//B3LYP/6-311+G(2d,p) level of theory (no rotors) Thermodynamics for OOS(T): - Enthalpy of formation (298 K) = 66.900 kcal/mol - Entropy of formation (298 K) = 65.052 cal/(mol*K) + Enthalpy of formation (298 K) = 69.243 kcal/mol + Entropy of formation (298 K) = 65.056 cal/(mol*K) =========== =========== =========== =========== =========== Temperature Heat cap. Enthalpy Entropy Free energy (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) =========== =========== =========== =========== =========== - 300 11.038 66.922 65.126 47.385 - 400 11.780 68.066 68.411 40.702 - 500 12.236 69.269 71.092 33.722 - 600 12.584 70.510 73.355 26.497 - 800 13.081 73.081 77.049 11.441 - 1000 13.377 75.729 80.003 -4.274 - 1500 13.642 82.502 85.492 -45.735 - 2000 13.729 89.344 89.428 -89.511 - 2400 13.829 94.856 91.940 -125.799 + 300 11.140 69.265 65.131 49.726 + 400 11.940 70.422 68.454 43.041 + 500 12.413 71.642 71.174 36.055 + 600 12.744 72.901 73.467 28.820 + 800 13.207 75.500 77.202 13.738 + 1000 13.473 78.170 80.181 -2.011 + 1500 13.686 84.977 85.698 -43.570 + 2000 13.754 91.835 89.643 -87.452 + 2400 13.853 97.356 92.159 -123.827 =========== =========== =========== =========== =========== """, ) From 24467e936e06de69d2ba3718365052173c536c58 Mon Sep 17 00:00:00 2001 From: alongd Date: Thu, 19 Jul 2018 15:34:31 -0400 Subject: [PATCH 48/68] Removed redundant H2NN(S) entry from thermo_DFT_CCSDTF12_BAC The removed entry is an unrepresentative resonance structure of this species. THe representative structure is already given here. --- .../libraries/thermo_DFT_CCSDTF12_BAC.py | 26 +------------------ 1 file changed, 1 insertion(+), 25 deletions(-) diff --git a/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py b/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py index ffda061dd2..8762b3e0c7 100644 --- a/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py +++ b/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py @@ -2504,7 +2504,7 @@ entry( index = 343, - label = "NNH2", + label = "NNH2(S)", molecule = """ 1 N u0 p0 c+1 {2,S} {3,S} {4,D} @@ -3494,27 +3494,3 @@ level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC """, ) - -entry( - index = 434, - label = "NNH2(S)", - molecule = -""" -1 N u0 p0 c+2 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 N u0 p3 c-2 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([8.61,9.45,10.46,11.48,13.24,14.63,16.86],'cal/(mol*K)'), - H298 = (71.66,'kcal/mol'), - S298 = (52.09,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" -level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC -""", -) - From f3318fafe5c46c2efd4aae67a889a588a1d32621 Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 24 Jul 2018 14:19:06 -0400 Subject: [PATCH 49/68] Corrected non-representative adjLists in libraries --- .../libraries/CurranPentane/dictionary.txt | 9 ++++---- .../Klippenstein_Glarborg2016/dictionary.txt | 9 ++++---- .../kinetics/libraries/NOx2018/dictionary.txt | 9 ++++---- .../Nitrogen_Dean_and_Bozzelli/dictionary.txt | 21 +++++++++---------- .../dictionary.txt | 6 +++--- .../dictionary.txt | 8 +++---- .../LowT/dictionary.txt | 7 ------- .../primaryNitrogenLibrary/dictionary.txt | 4 ++-- input/thermo/libraries/CurranPentane.py | 9 ++++---- input/thermo/libraries/DFT_QCI_thermo.py | 8 +++---- .../libraries/Klippenstein_Glarborg2016.py | 9 ++++---- input/thermo/libraries/NOx2018.py | 9 ++++---- input/thermo/libraries/NitrogenCurran.py | 10 ++++----- .../libraries/thermo_DFT_CCSDTF12_BAC.py | 8 +++---- 14 files changed, 56 insertions(+), 70 deletions(-) diff --git a/input/kinetics/libraries/CurranPentane/dictionary.txt b/input/kinetics/libraries/CurranPentane/dictionary.txt index 6ea3b910d6..a76616847b 100644 --- a/input/kinetics/libraries/CurranPentane/dictionary.txt +++ b/input/kinetics/libraries/CurranPentane/dictionary.txt @@ -9029,11 +9029,10 @@ C2H4O1-2 7 H u0 p0 c0 {2,S} HCOH -multiplicity 3 -1 C u2 p0 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +1 O u0 p1 c+1 {2,D} {4,S} +2 C u0 p1 c-1 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} C2H3OH 1 C u0 p0 c0 {2,D} {3,S} {4,S} diff --git a/input/kinetics/libraries/Klippenstein_Glarborg2016/dictionary.txt b/input/kinetics/libraries/Klippenstein_Glarborg2016/dictionary.txt index 01071c6c7a..159c7c01d8 100644 --- a/input/kinetics/libraries/Klippenstein_Glarborg2016/dictionary.txt +++ b/input/kinetics/libraries/Klippenstein_Glarborg2016/dictionary.txt @@ -349,11 +349,10 @@ multiplicity 2 8 O u1 p2 c0 {3,S} HCOH -multiplicity 3 -1 C u2 p0 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +1 O u0 p1 c+1 {2,D} {4,S} +2 C u0 p1 c-1 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} C2 multiplicity 3 diff --git a/input/kinetics/libraries/NOx2018/dictionary.txt b/input/kinetics/libraries/NOx2018/dictionary.txt index 474e9b426b..c42555c645 100644 --- a/input/kinetics/libraries/NOx2018/dictionary.txt +++ b/input/kinetics/libraries/NOx2018/dictionary.txt @@ -257,11 +257,10 @@ HCN 3 H u0 p0 c0 {1,S} HCOH -multiplicity 3 -1 C u2 p0 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +1 O u0 p1 c+1 {2,D} {4,S} +2 C u0 p1 c-1 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} CH3NH multiplicity 2 diff --git a/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/dictionary.txt b/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/dictionary.txt index 68a7853a95..6da20755e9 100644 --- a/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/dictionary.txt +++ b/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/dictionary.txt @@ -81,10 +81,10 @@ CO 2 O u0 p1 c+1 {1,T} H2NN -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 N u0 p2 c-1 {1,D} 3 H u0 p0 c0 {1,S} -4 N u0 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} O2 multiplicity 3 @@ -262,10 +262,10 @@ multiplicity 2 3 O u1 p2 c0 {1,S} HCOH -1 C u0 p1 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +1 O u0 p1 c+1 {2,D} {4,S} +2 C u0 p1 c-1 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} O multiplicity 3 @@ -317,9 +317,9 @@ multiplicity 2 5 H u0 p0 c0 {2,S} HON(S) -1 O u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 N u0 p2 c0 {1,S} +1 O u0 p1 c+1 {2,D} {3,S} +2 N u0 p2 c-1 {1,D} +3 H u0 p0 c0 {1,S} N2 1 N u0 p1 c0 {2,T} @@ -461,4 +461,3 @@ multiplicity 2 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} 6 O u1 p2 c0 {2,S} - diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/dictionary.txt b/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/dictionary.txt index 1e878ac2d0..f2c499c40e 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/dictionary.txt +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/dictionary.txt @@ -76,10 +76,10 @@ multiplicity 2 6 O u1 p2 c0 {2,S} H2NN -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 N u0 p2 c-1 {1,D} 3 H u0 p0 c0 {1,S} -4 N u0 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} H2NO multiplicity 2 diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/dictionary.txt b/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/dictionary.txt index b88a9809f0..7e7d95aecd 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/dictionary.txt +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/dictionary.txt @@ -38,10 +38,10 @@ HCNO 4 O u0 p3 c-1 {2,S} H2NN -1 H u0 p0 c0 {3,S} -2 H u0 p0 c0 {3,S} -3 N u0 p1 c0 {1,S} {2,S} {4,S} -4 N u0 p2 c0 {3,S} +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 N u0 p2 c-1 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} H2NO multiplicity 2 diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/LowT/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/LowT/dictionary.txt index db91c37a8b..8599b55e53 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/LowT/dictionary.txt +++ b/input/kinetics/libraries/primaryNitrogenLibrary/LowT/dictionary.txt @@ -73,13 +73,6 @@ N2H2 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} -H2NN -multiplicity 3 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 N u2 p1 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - N2H3 multiplicity 2 1 N u0 p1 c0 {2,S} {4,S} {5,S} diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt index 10d7dab2e7..2a0e435ca9 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt +++ b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt @@ -74,8 +74,8 @@ N2H2 4 H u0 p0 c0 {2,S} H2NN -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 N u0 p2 c0 {1,S} +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 N u0 p2 c-1 {1,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} diff --git a/input/thermo/libraries/CurranPentane.py b/input/thermo/libraries/CurranPentane.py index 627a188978..241b9677c8 100644 --- a/input/thermo/libraries/CurranPentane.py +++ b/input/thermo/libraries/CurranPentane.py @@ -24797,11 +24797,10 @@ label = "HCOH", molecule = """ -multiplicity 3 -1 C u2 p0 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +1 O u0 p1 c+1 {2,D} {4,S} +2 C u0 p1 c-1 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ diff --git a/input/thermo/libraries/DFT_QCI_thermo.py b/input/thermo/libraries/DFT_QCI_thermo.py index c12ed9a92d..55b79b1c0d 100644 --- a/input/thermo/libraries/DFT_QCI_thermo.py +++ b/input/thermo/libraries/DFT_QCI_thermo.py @@ -262,10 +262,10 @@ label = "HCOH(S)", molecule = """ -1 C u0 p1 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +1 O u0 p1 c+1 {2,D} {4,S} +2 C u0 p1 c-1 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), diff --git a/input/thermo/libraries/Klippenstein_Glarborg2016.py b/input/thermo/libraries/Klippenstein_Glarborg2016.py index 74f6b5182c..51de9286d6 100644 --- a/input/thermo/libraries/Klippenstein_Glarborg2016.py +++ b/input/thermo/libraries/Klippenstein_Glarborg2016.py @@ -2532,11 +2532,10 @@ label = "HCOH", molecule = """ -multiplicity 3 -1 C u2 p0 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +1 O u0 p1 c+1 {2,D} {4,S} +2 C u0 p1 c-1 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ diff --git a/input/thermo/libraries/NOx2018.py b/input/thermo/libraries/NOx2018.py index e94f5ce3f6..7e937ad013 100644 --- a/input/thermo/libraries/NOx2018.py +++ b/input/thermo/libraries/NOx2018.py @@ -1979,11 +1979,10 @@ label = "HCOH", molecule = """ -multiplicity 3 -1 C u2 p0 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +1 O u0 p1 c+1 {2,D} {4,S} +2 C u0 p1 c-1 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ diff --git a/input/thermo/libraries/NitrogenCurran.py b/input/thermo/libraries/NitrogenCurran.py index 9498f7eb71..44f87b07f5 100644 --- a/input/thermo/libraries/NitrogenCurran.py +++ b/input/thermo/libraries/NitrogenCurran.py @@ -527,10 +527,10 @@ label = "H2NN", molecule = """ -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 N u0 p2 c-1 {1,D} 3 H u0 p0 c0 {1,S} -4 N u0 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ @@ -913,8 +913,8 @@ label = "HON(S)", molecule = """ -1 O u0 p2 c0 {2,S} {3,S} -2 N u0 p2 c0 {1,S} +1 O u0 p1 c+1 {2,D} {3,S} +2 N u0 p2 c-1 {1,D} 3 H u0 p0 c0 {1,S} """, thermo = NASA( diff --git a/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py b/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py index 8762b3e0c7..8c08a11d3c 100644 --- a/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py +++ b/input/thermo/libraries/thermo_DFT_CCSDTF12_BAC.py @@ -216,10 +216,10 @@ label = "HCOH(S)", molecule = """ -1 C u0 p1 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +1 O u0 p1 c+1 {2,D} {4,S} +2 C u0 p1 c-1 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), From ef874dec596da552deb5727e6fbb6d57baac5715 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 23 Jul 2018 22:07:39 -0400 Subject: [PATCH 50/68] Added C2H5NO2 <=> C2H5ONO as a training reaction to intra_NO2_ONO_conversion --- .../intra_NO2_ONO_conversion/rules.py | 1 + .../training/dictionary.txt | 23 +++++++++++++++++++ .../training/reactions.py | 21 +++++++++++++++++ 3 files changed, 45 insertions(+) diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/rules.py b/input/kinetics/families/intra_NO2_ONO_conversion/rules.py index 66d631c3af..66bf3e295e 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/rules.py +++ b/input/kinetics/families/intra_NO2_ONO_conversion/rules.py @@ -6,6 +6,7 @@ longDesc = u""" """ + entry( index = 1, label = "RNO2", diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt b/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt index e69de29bb2..1e083f8219 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt +++ b/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt @@ -0,0 +1,23 @@ +C2H5NO2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 N u0 p0 c+1 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 *3 O u0 p3 c-1 {3,S} + +C2H5ONO +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 N u0 p1 c0 {3,S} {10,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {4,D} diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py b/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py index c1d28860a1..9457a0b949 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py +++ b/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py @@ -7,3 +7,24 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ + +entry( + index = 1, + label = "C2H5NO2 <=> C2H5ONO", + degeneracy = 1, + rank = 8, + kinetics = Arrhenius(A=(2.1e+10, 's^-1'), n=1, Ea=(60660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""From kinetic library NOx2018""", + longDesc = +u""" +Ea calculation at B3LYP/6-31+G(d) is taken from: +Q. Wang., D. Ng, M.S. Mannan, Ind. Eng. Chem. Res. 2009, 48(18), 8745-8751, doi: 10.1021/ie900849n + +Rate expression including the frequency factor is given by: +P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein +Modeling nitrogen chemistry in combustion +Progress in Energy and Combustion Science +Volume 67, July 2018, Pages 31-68 +https://doi.org/10.1016/j.pecs.2018.01.002 +""", +) From 4497b6c269fac6b7b4a124cc746475f31d812058 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 9 Jul 2018 08:47:44 -0400 Subject: [PATCH 51/68] Generalized S in R_ROSR group of the ketoenol family --- input/kinetics/families/ketoenol/groups.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/input/kinetics/families/ketoenol/groups.py b/input/kinetics/families/ketoenol/groups.py index ff662e3089..2778ea78e0 100644 --- a/input/kinetics/families/ketoenol/groups.py +++ b/input/kinetics/families/ketoenol/groups.py @@ -28,10 +28,10 @@ label = "R_ROSR", group = """ -1 *2 R!H u0 {2,S} {3,D} -2 *3 [O,S2s] u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 R u0 {2,S} +1 *2 R!H u0 {2,S} {3,D} +2 *3 [O,S] u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 R u0 {2,S} """, kinetics = None, ) From 234b07ed721ef5b9efe4cc5fce6c313bd51a1521 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 23 Jul 2018 22:18:34 -0400 Subject: [PATCH 52/68] Generalized multiplebond_intra group in Intra_R_Add_Endocyclic --- input/kinetics/families/Intra_R_Add_Endocyclic/groups.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 7240ef6934..e706007cca 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -33,8 +33,8 @@ label = "multiplebond_intra", group = """ -1 *2 [Cd,Ct,Cb,Cbf,CO,CS,Cdd,N,S4d,S6d,S6dd] u0 {2,[D,T,B]} -2 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {1,[D,T,B]} +1 *2 [Cd,Ct,Cb,Cbf,CO,CS,Cdd,N,O4dc,O4tc,S] u0 {2,[D,T,B]} +2 *3 [Cd,Ct,Cb,Cbf,Cdd,N,O,S] u0 c0 {1,[D,T,B]} """, kinetics = None, ) From 0026fbcf43a21368cf2b9ab1171888d5bc316eee Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 17 Sep 2018 09:16:51 -0400 Subject: [PATCH 53/68] Generalized N2SO into a forbidden group was previous a species, now includes N2SO2 as well --- input/forbiddenStructures.py | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index ee4724098d..5d75068f33 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -316,18 +316,19 @@ entry( label = "N2SO", - species = + group = """ -1 O u0 p2 c0 {2,D} -2 S u0 p1 c0 {1,D} {3,D} -3 N u0 p0 c+1 {2,D} {4,D} -4 N u0 p2 c-1 {3,D} +1 O u0 {2,[S,D]} +2 S u0 {1,[S,D]} {3,[S,D]} +3 N u0 {2,[S,D]} {4,[S,D]} +4 N u0 {3,[S,D]} """, shortDesc = u"""""", longDesc = u""" -The N2--SO complex isn't a sable species (i.e., its geometry cannot be optimized with a reasonable NN--SO bond length), +The N2--SO complex isn't sable (i.e., NNSO's geometry cannot be optimized with a reasonable NN--SO bond length), yet it is predicted by RMG, e.g, by R_Addition_Multiple_Bond of [S][O] to N#N. +N2SO2 is forbidden as well in this group for the same reason. """, ) From 85f3496fc786bfe6284b8dfe036b61f528e78264 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Tue, 2 Oct 2018 16:16:38 -0400 Subject: [PATCH 54/68] Fix mistake in drawing for 1,3_Insertion_CO2 --- families/rmg_reaction_families.cdx | Bin 184249 -> 187701 bytes families/rmg_reaction_families.pdf | Bin 117311 -> 70279 bytes 2 files changed, 0 insertions(+), 0 deletions(-) diff --git a/families/rmg_reaction_families.cdx b/families/rmg_reaction_families.cdx index ee587215cb2817541ea9c708f97cef94691d4d95..fc08e854800356e032728107641f9984d8831aca 100644 GIT binary patch delta 35886 zcmb@v1z1(f7dO0T5hp<`x&;ISMMZ3}Fi=6oLOqIsigE0~;Mg5F>e!-QyYONM zVgMw1RQ%sy1cfMiBNEf`{~3*TSQnfxgjn{`XErqx*Jy@9WUdN&y#h+Q9xOjJied{+ zip#Mo(ErqXUDoztviDwmhu4CSS`*Y!zIQK~W5kOY;aj4g~wP({k_ zsger zO&r=Rfs;p@O;2Q*ShNe<+*PKZZFTuHl&&?z_Gjb(C zbCd<`+9bCLTIlK4+J1fIEqqGs-lU*6LEdv79q)kIv^7RJ5b$)J=Bk{+mvHWv5Ph`pPY+P#4ju zhwRkz*G|Y5&Dl$u^8hXH?g5QZ6Ex=m+Fi|XbMABR8ov*R=ubIBTP92;7f$BV*FE)_ 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important aromatic species thermo data calculated at CBS-QB3 and evaluated in CanTherm --- input/thermo/libraries/SABIC_aromatics.py | 15783 ++++++++++++++++++++ 1 file changed, 15783 insertions(+) create mode 100644 input/thermo/libraries/SABIC_aromatics.py diff --git a/input/thermo/libraries/SABIC_aromatics.py b/input/thermo/libraries/SABIC_aromatics.py new file mode 100644 index 0000000000..dac9850d18 --- /dev/null +++ b/input/thermo/libraries/SABIC_aromatics.py @@ -0,0 +1,15783 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "SABIC_aromatics" +shortDesc = u"Species relevant to aromatics formation, up to Benzo[a]pyrene (C20H12)" +longDesc = u"""This library includes species from C6H5+O2 PES, +10 first_to_second_ring pathways (Mebel 2017), naphthyl+acetylene HACA surfaces, +biphenyl decomposition, and other large PAHs up to Benzo[a]pyrene (C20H12). +Calculations done by Dr. Istvan Lengyel at CBS-QB3 level using Gaussian09 +(except for biphenyl C12H10 calculated by Max Liu using Gaussian03). +The calculations were done for the lowest energy conformer, but rotor scans +were not performed. Thermo properties were evaluated with Cantherm, using +bond additivity corrections from Petersson et al. 1998, because their training +set included aromatic species (https://doi.org/10.1063/1.477794). +""" + +entry( + index = 0, + label = "C4H3O2_6", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u1 p0 c0 {1,S} {4,S} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.67401,0.0278533,1.78922e-06,-2.00655e-08,8.73312e-12,-19258,18.07], Tmin=(200,'K'), Tmax=(1029.77,'K')), + NASAPolynomial(coeffs=[6.24477,0.0245704,-1.45088e-05,4.13287e-09,-4.54732e-13,-20966.6,-7.84094], Tmin=(1029.77,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1, + label = "C4H5_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.03117,0.0250846,-9.41179e-07,-1.40302e-08,6.50388e-12,42100.2,15.6454], Tmin=(200,'K'), Tmax=(977.8,'K')), + NASAPolynomial(coeffs=[4.75008,0.0231085,-1.19408e-05,3.03579e-09,-3.05378e-13,41131.3,0.35337], Tmin=(977.8,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "C5H5_2", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.46619,0.0438111,-2.13798e-05,-6.21693e-09,6.50358e-12,30712,33.7787], Tmin=(200,'K'), Tmax=(902.09,'K')), + NASAPolynomial(coeffs=[3.75767,0.0281847,-1.53019e-05,4.00234e-09,-4.05487e-13,29102,1.69376], Tmin=(902.09,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "C5H5O_6", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,S} {6,S} +2 C u0 p0 c0 {3,D} {4,S} {8,S} +3 C u0 p0 c0 {2,D} {5,S} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u1 p0 c0 {1,S} {3,S} {10,S} +6 C u0 p0 c0 {1,S} {4,D} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.69692,0.0538189,-3.40177e-05,3.18292e-09,3.40275e-12,8300.45,36.3742], Tmin=(200,'K'), Tmax=(942.89,'K')), + NASAPolynomial(coeffs=[5.37959,0.0313491,-1.70326e-05,4.43877e-09,-4.47387e-13,6253.18,-4.89519], Tmin=(942.89,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "C5H6_1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {2,D} {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.03539,0.0394984,2.6981e-07,-3.00895e-08,1.52501e-11,15482.2,32.9681], Tmin=(200,'K'), Tmax=(880.57,'K')), + NASAPolynomial(coeffs=[2.40632,0.0351284,-1.9212e-05,5.04515e-09,-5.12411e-13,14087.1,8.62464], Tmin=(880.57,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "C6H4_2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {6,S} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {3,S} {5,T} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.55025,0.0437789,-2.01484e-05,-6.88498e-09,6.3568e-12,54058.4,30.767], Tmin=(200,'K'), Tmax=(926.47,'K')), + NASAPolynomial(coeffs=[4.6105,0.0292253,-1.60874e-05,4.22611e-09,-4.28219e-13,52399.9,-1.27448], Tmin=(926.47,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "C6H4O_5", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,D} {9,S} +3 C u0 p0 c0 {1,D} {2,S} {5,S} +4 C u0 p0 c0 {2,D} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {7,D} {10,S} +6 C u0 p0 c0 {4,S} {7,D} {11,S} +7 C u0 p0 c0 {5,D} {6,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.595248,0.0435748,-1.65113e-05,-9.84546e-09,6.69511e-12,33949.5,22.2241], Tmin=(200,'K'), Tmax=(1006.25,'K')), + NASAPolynomial(coeffs=[8.3157,0.0278109,-1.52623e-05,4.06826e-09,-4.24108e-13,31640.1,-18.8255], Tmin=(1006.25,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "C6H4O2_23", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,D} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {8,D} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 O u0 p2 c0 {1,D} +8 O u0 p2 c0 {4,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.206332,0.0499758,-2.33426e-05,-5.60267e-09,5.60355e-12,-15869.8,23.6928], Tmin=(200,'K'), Tmax=(1000.92,'K')), + NASAPolynomial(coeffs=[8.30583,0.0317805,-1.73146e-05,4.52936e-09,-4.60628e-13,-18201.1,-18.9366], Tmin=(1000.92,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "C6H4O2_24", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,D} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {1,S} {5,S} {8,D} +7 O u0 p2 c0 {1,D} +8 O u0 p2 c0 {6,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.190716,0.0504148,-2.45514e-05,-4.42655e-09,5.21594e-12,-11861.9,25.3088], Tmin=(200,'K'), Tmax=(1001.38,'K')), + NASAPolynomial(coeffs=[8.34158,0.0316915,-1.72294e-05,4.49582e-09,-4.5605e-13,-14188,-17.4892], Tmin=(1001.38,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "C6H5_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.17895,0.0436842,-6.91687e-06,-2.47228e-08,1.36176e-11,40740.5,34.5865], Tmin=(200,'K'), Tmax=(892.06,'K')), + NASAPolynomial(coeffs=[3.51814,0.0345603,-1.91882e-05,5.08444e-09,-5.19212e-13,39070.7,4.08971], Tmin=(892.06,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "C6H5O_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {8,S} +2 C u0 p0 c0 {1,B} {3,B} {7,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 O u1 p2 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.956124,0.0365877,5.95999e-06,-2.9701e-08,1.24966e-11,4430.61,21.5708], Tmin=(200,'K'), Tmax=(1018.86,'K')), + NASAPolynomial(coeffs=[5.84651,0.0360635,-2.07628e-05,5.77497e-09,-6.22585e-13,2464.77,-6.87067], Tmin=(1018.86,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "C6H5O_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u1 p0 c0 {1,S} {6,S} {10,S} +5 C u0 p0 c0 {2,S} {6,D} {11,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.457553,0.0438179,-7.81401e-06,-1.98689e-08,1.00348e-11,27027.1,25.0059], Tmin=(200,'K'), Tmax=(1015.83,'K')), + NASAPolynomial(coeffs=[8.19333,0.032047,-1.8031e-05,4.94847e-09,-5.30408e-13,24491.1,-17.1828], Tmin=(1015.83,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "C6H5O_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u1 p0 c0 {1,S} {12,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 O u0 p2 c0 {6,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.506879,0.044284,-1.13011e-05,-1.57572e-08,8.66459e-12,21770.3,25.9979], Tmin=(200,'K'), Tmax=(1001.84,'K')), + NASAPolynomial(coeffs=[7.60601,0.0322279,-1.76379e-05,4.68836e-09,-4.87165e-13,19530.5,-12.3439], Tmin=(1001.84,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "C6H5O2_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {8,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {2,B} {6,B} {10,S} +6 C u0 p0 c0 {4,B} {5,B} {11,S} +7 O u0 p2 c0 {1,S} {13,S} +8 O u1 p2 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.197216,0.0542408,-2.32432e-05,-9.07864e-09,7.2445e-12,-17392.2,26.6659], Tmin=(200,'K'), Tmax=(1005,'K')), + NASAPolynomial(coeffs=[9.38534,0.0334979,-1.82488e-05,4.83222e-09,-5.00468e-13,-20196.8,-23.9831], Tmin=(1005,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "C6H5O2_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 O u0 p2 c0 {1,S} {7,S} +7 C u1 p0 c0 {6,S} {13,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 O u0 p2 c0 {7,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.174107,0.0545353,-2.45597e-05,-7.41456e-09,6.6271e-12,2992.57,29.9036], Tmin=(200,'K'), Tmax=(1001.77,'K')), + NASAPolynomial(coeffs=[8.99542,0.0342406,-1.86059e-05,4.88405e-09,-5.00099e-13,336.587,-18.4372], Tmin=(1001.77,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "C6H5O2_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 O u0 p2 c0 {1,S} {5,S} +7 C u1 p0 c0 {1,S} {13,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 O u0 p2 c0 {7,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.267132,0.05784,-3.44293e-05,2.54186e-09,3.2794e-12,3534.27,29.0013], Tmin=(200,'K'), Tmax=(1007.03,'K')), + NASAPolynomial(coeffs=[9.1829,0.0335055,-1.7847e-05,4.58242e-09,-4.59052e-13,961.578,-19.9795], Tmin=(1007.03,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "C6H5O2_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u1 p0 c0 {1,S} {5,S} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {2,S} {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.00203041,0.0497878,-1.06836e-05,-2.06924e-08,1.07989e-11,33049.9,26.4283], Tmin=(200,'K'), Tmax=(1013.84,'K')), + NASAPolynomial(coeffs=[8.752,0.0357541,-2.02575e-05,5.55179e-09,-5.91697e-13,30221.1,-21.1221], Tmin=(1013.84,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 17, + label = "C6H5O2_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {9,D} +4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.295062,0.0572259,-3.10324e-05,-1.49217e-09,4.73776e-12,6671.94,28.6311], Tmin=(200,'K'), Tmax=(1004.07,'K')), + NASAPolynomial(coeffs=[9.30823,0.0338143,-1.82358e-05,4.73714e-09,-4.7977e-13,3995.12,-21.4648], Tmin=(1004.07,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 18, + label = "C6H5O2_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {8,S} +2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,S} {11,D} {12,S} +6 C u0 p0 c0 {4,D} {13,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 O u0 p2 c0 {5,D} +12 H u0 p0 c0 {5,S} +13 O u0 p2 c0 {6,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.65028,0.0508821,-3.14458e-05,6.24728e-09,7.43666e-13,-4142.71,16.6785], Tmin=(200,'K'), Tmax=(1075.81,'K')), + NASAPolynomial(coeffs=[9.77107,0.0324688,-1.70141e-05,4.27051e-09,-4.15832e-13,-6141.42,-20.3641], Tmin=(1075.81,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 19, + label = "C6H5O2_15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 C u1 p0 c0 {1,S} {5,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,S} {6,S} {12,D} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 O u0 p2 c0 {1,S} {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 O u0 p2 c0 {5,D} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.00785992,0.0504497,-1.33606e-05,-1.79061e-08,9.91131e-12,2997.59,27.4717], Tmin=(200,'K'), Tmax=(1008.44,'K')), + NASAPolynomial(coeffs=[8.636,0.0354775,-1.98187e-05,5.35503e-09,-5.6348e-13,272.159,-19.1718], Tmin=(1008.44,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 20, + label = "C6H5O2_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,D} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u1 p0 c0 {3,S} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 O u0 p2 c0 {1,S} {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.0726432,0.0490166,-1.0065e-05,-2.06548e-08,1.06975e-11,-1616.68,27.1756], Tmin=(200,'K'), Tmax=(1010.39,'K')), + NASAPolynomial(coeffs=[8.34178,0.0361018,-2.03189e-05,5.52696e-09,-5.84721e-13,-4299.47,-17.8105], Tmin=(1010.39,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 21, + label = "C6H5O2_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,D} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u1 p0 c0 {3,S} {7,S} {12,S} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 O u0 p2 c0 {5,S} {6,S} +8 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.120575,0.0543247,-2.53653e-05,-5.99711e-09,6.05783e-12,1240.7,27.2402], Tmin=(200,'K'), Tmax=(999.62,'K')), + NASAPolynomial(coeffs=[8.66887,0.0344884,-1.86109e-05,4.84496e-09,-4.91877e-13,-1282.68,-18.9927], Tmin=(999.62,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 22, + label = "C6H5O2_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u1 p0 c0 {5,S} {7,S} {13,S} +7 O u0 p2 c0 {2,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.227368,0.0541453,-2.15218e-05,-1.12246e-08,7.99768e-12,12095.6,28.6828], Tmin=(200,'K'), Tmax=(1007.6,'K')), + NASAPolynomial(coeffs=[9.54226,0.0337698,-1.85933e-05,4.96938e-09,-5.19018e-13,9192.41,-23.161], Tmin=(1007.6,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 23, + label = "C6H5O2_19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,D} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {6,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 O u0 p2 c0 {2,D} +10 H u0 p0 c0 {3,S} +11 O u1 p2 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.144797,0.0555579,-2.88468e-05,-2.38594e-09,4.80142e-12,-9861.33,28.6179], Tmin=(200,'K'), Tmax=(1001.39,'K')), + NASAPolynomial(coeffs=[8.54355,0.0348403,-1.87658e-05,4.85152e-09,-4.87818e-13,-12302.7,-16.8121], Tmin=(1001.39,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 24, + label = "C6H5O2_20", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {2,S} {3,D} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {1,S} {5,D} {13,S} +7 O u0 p2 c0 {1,S} {2,S} +8 O u1 p2 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.270107,0.0528265,-1.48513e-05,-1.87232e-08,1.04879e-11,18714.3,27.0524], Tmin=(200,'K'), Tmax=(1024.18,'K')), + NASAPolynomial(coeffs=[10.4002,0.0334682,-1.91826e-05,5.37067e-09,-5.86434e-13,15358.2,-30.3945], Tmin=(1024.18,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 25, + label = "C6H5O2_21", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {5,S} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {10,S} +5 C u0 p0 c0 {3,S} {6,S} {12,D} +6 O u0 p2 c0 {1,S} {5,S} +7 C u1 p0 c0 {4,D} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {5,D} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.377804,0.0585306,-3.39778e-05,9.13731e-10,4.04277e-12,5274.12,29.4061], Tmin=(200,'K'), Tmax=(1006.53,'K')), + NASAPolynomial(coeffs=[9.76941,0.0328809,-1.76237e-05,4.56754e-09,-4.62693e-13,2488.01,-23.3074], Tmin=(1006.53,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 26, + label = "C6H5O2_22", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 C u0 p0 c0 {1,S} {7,S} {13,D} +7 O u0 p2 c0 {2,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 O u0 p2 c0 {6,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.248042,0.0452628,-3.2837e-07,-2.91675e-08,1.31234e-11,1466.89,25.7173], Tmin=(200,'K'), Tmax=(1027.07,'K')), + NASAPolynomial(coeffs=[7.98669,0.0376161,-2.20097e-05,6.22807e-09,-6.82319e-13,-1309.04,-17.5991], Tmin=(1027.07,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 27, + label = "C6H5O2_23", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u1 p0 c0 {1,S} {6,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {12,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 O u0 p2 c0 {1,S} {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.00124827,0.0496491,-1.03764e-05,-2.09826e-08,1.08861e-11,4686.9,27.0519], Tmin=(200,'K'), Tmax=(1015.63,'K')), + NASAPolynomial(coeffs=[8.85955,0.0355005,-2.01248e-05,5.53159e-09,-5.91854e-13,1816.9,-21.1022], Tmin=(1015.63,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 28, + label = "C6H5O2_24", + molecule = +""" +multiplicity 4 +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +4 C u1 p0 c0 {3,S} {6,S} {10,S} +5 C u0 p0 c0 {3,S} {7,D} {11,S} +6 C u0 p0 c0 {2,D} {4,S} {8,S} +7 C u0 p0 c0 {5,D} {8,S} {13,S} +8 C u1 p0 c0 {6,S} {7,S} {12,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.44573,0.0578919,-2.90353e-05,-5.19551e-09,6.24692e-12,26245.9,29.7289], Tmin=(200,'K'), Tmax=(1008.5,'K')), + NASAPolynomial(coeffs=[10.2061,0.0331272,-1.82056e-05,4.83552e-09,-5.00982e-13,23208.3,-26.1583], Tmin=(1008.5,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 29, + label = "C6H5O2_25", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {5,B} {6,B} {9,S} +5 C u0 p0 c0 {3,B} {4,B} {8,S} +6 C u0 p0 c0 {2,B} {4,B} {10,S} +7 O u0 p2 c0 {1,S} {13,S} +8 O u1 p2 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.313446,0.0561957,-2.74397e-05,-5.65046e-09,6.24684e-12,-17613,27.0415], Tmin=(200,'K'), Tmax=(1006.26,'K')), + NASAPolynomial(coeffs=[9.8639,0.0327109,-1.77303e-05,4.67767e-09,-4.83259e-13,-20520.4,-26.3912], Tmin=(1006.26,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 30, + label = "C6H5O2_26", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,D} +3 C u0 p0 c0 {1,S} {5,S} {10,D} +4 C u1 p0 c0 {2,S} {6,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 O u0 p2 c0 {2,D} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.381453,0.0453571,-7.19241e-06,-2.10057e-08,1.04661e-11,-15654.2,24.7405], Tmin=(200,'K'), Tmax=(1002.9,'K')), + NASAPolynomial(coeffs=[7.248,0.0359389,-1.99806e-05,5.35961e-09,-5.59349e-13,-17935.1,-12.9117], Tmin=(1002.9,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 31, + label = "C6H5O2_27", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,D} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {9,D} +4 C u0 p0 c0 {3,S} {6,S} {11,D} +5 C u0 p0 c0 {2,D} {6,S} {13,S} +6 C u1 p0 c0 {4,S} {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.133583,0.0552122,-2.79161e-05,-3.30113e-09,5.10942e-12,-10718,27.9954], Tmin=(200,'K'), Tmax=(1000.54,'K')), + NASAPolynomial(coeffs=[8.52027,0.0348732,-1.87991e-05,4.86665e-09,-4.9013e-13,-13163.4,-17.3255], Tmin=(1000.54,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 32, + label = "C6H5O2_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 O u0 p2 c0 {1,S} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.104015,0.0489208,-1.08238e-05,-1.95636e-08,1.03108e-11,14672,26.3553], Tmin=(200,'K'), Tmax=(1006.76,'K')), + NASAPolynomial(coeffs=[8.12791,0.0361147,-2.01624e-05,5.43895e-09,-5.70931e-13,12089.7,-17.2102], Tmin=(1006.76,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 33, + label = "C6H5O2_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u1 p0 c0 {1,S} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {1,S} {7,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.210352,0.0533291,-1.87414e-05,-1.40456e-08,8.90589e-12,21655.7,25.9437], Tmin=(200,'K'), Tmax=(1011.24,'K')), + NASAPolynomial(coeffs=[9.61035,0.0339625,-1.89088e-05,5.11351e-09,-5.39878e-13,18673.4,-26.4699], Tmin=(1011.24,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 34, + label = "C6H5O2_7", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {5,S} {9,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {3,S} {7,S} {12,D} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 O u0 p2 c0 {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 O u0 p2 c0 {5,D} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.0672223,0.0526366,-2.04335e-05,-1.08699e-08,7.65972e-12,-9917.08,27.3727], Tmin=(200,'K'), Tmax=(1000.56,'K')), + NASAPolynomial(coeffs=[8.61606,0.0347881,-1.89596e-05,4.99435e-09,-5.1331e-13,-12498.9,-18.7427], Tmin=(1000.56,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 35, + label = "C6H5O2_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 C u1 p0 c0 {1,S} {6,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {1,S} {7,S} {12,D} +6 C u0 p0 c0 {3,S} {4,D} {13,S} +7 O u0 p2 c0 {2,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 O u0 p2 c0 {5,D} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.213874,0.0462,-3.04359e-06,-2.67064e-08,1.2426e-11,-8699.15,26.6673], Tmin=(200,'K'), Tmax=(1019.87,'K')), + NASAPolynomial(coeffs=[7.96649,0.0372616,-2.14719e-05,5.97962e-09,-6.45841e-13,-11396.9,-16.3607], Tmin=(1019.87,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 36, + label = "C6H5O2_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u0 p0 c0 {1,S} {12,S} {13,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 O u1 p2 c0 {6,S} +13 O u0 p2 c0 {6,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.321616,0.0566105,-2.82437e-05,-4.84006e-09,5.95876e-12,913.933,28.6717], Tmin=(200,'K'), Tmax=(1005.26,'K')), + NASAPolynomial(coeffs=[9.6759,0.0333253,-1.81126e-05,4.76483e-09,-4.89474e-13,-1929.56,-23.7586], Tmin=(1005.26,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 37, + label = "C6H6_7", + molecule = +""" +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.34956,0.0426033,4.18859e-06,-3.77183e-08,1.85245e-11,8835.36,33.1038], Tmin=(200,'K'), Tmax=(880.42,'K')), + NASAPolynomial(coeffs=[2.44278,0.0393145,-2.16999e-05,5.73056e-09,-5.84085e-13,7275.11,6.52533], Tmin=(880.42,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 38, + label = "C7H7_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.472652,0.0428009,6.14098e-06,-3.34592e-08,1.42086e-11,23372.9,23.0709], Tmin=(200,'K'), Tmax=(1010.21,'K')), + NASAPolynomial(coeffs=[5.90426,0.0420204,-2.34754e-05,6.39506e-09,-6.80282e-13,21217.9,-8.4231], Tmin=(1010.21,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 39, + label = "C7H7_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {13,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u1 p0 c0 {2,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.611907,0.0417216,6.38883e-06,-3.26132e-08,1.38453e-11,35404.9,24.7782], Tmin=(200,'K'), Tmax=(994.55,'K')), + NASAPolynomial(coeffs=[4.90883,0.0430189,-2.35892e-05,6.26487e-09,-6.48916e-13,33631.4,-0.54794], Tmin=(994.55,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 40, + label = "C7H7_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.602113,0.0418853,6.06096e-06,-3.23615e-08,1.37787e-11,35999.5,26.8283], Tmin=(200,'K'), Tmax=(994.17,'K')), + NASAPolynomial(coeffs=[4.93868,0.042974,-2.35497e-05,6.24939e-09,-6.46798e-13,34221.2,1.3251], Tmin=(994.17,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 41, + label = "C7H7_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.599922,0.0418657,6.1944e-06,-3.25129e-08,1.38257e-11,35407.8,24.9681], Tmin=(200,'K'), Tmax=(995.01,'K')), + NASAPolynomial(coeffs=[4.96673,0.042959,-2.35659e-05,6.26206e-09,-6.49011e-13,33615.7,-0.716122], Tmin=(995.01,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 42, + label = "C7H8_27", + molecule = +""" +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.91933,0.0472277,9.25348e-06,-4.42895e-08,2.04341e-11,4144.24,34.2103], Tmin=(200,'K'), Tmax=(896.73,'K')), + NASAPolynomial(coeffs=[2.14773,0.0488592,-2.65512e-05,6.91884e-09,-6.97615e-13,2619.81,10.5995], Tmin=(896.73,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 43, + label = "C7H8_53", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {2,S} {3,D} {12,S} +6 C u0 p0 c0 {2,S} {4,D} {13,S} +7 C u0 p0 c0 {2,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.522711,0.0421934,1.23618e-05,-3.91307e-08,1.59196e-11,18578.7,22.1888], Tmin=(200,'K'), Tmax=(999.87,'K')), + NASAPolynomial(coeffs=[4.33753,0.047393,-2.61343e-05,7.00313e-09,-7.32669e-13,16793.1,-1.32952], Tmin=(999.87,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 44, + label = "C7H8_54", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,D} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 C u0 p0 c0 {2,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.461779,0.0430807,1.06089e-05,-3.78556e-08,1.55969e-11,20567.8,23.6192], Tmin=(200,'K'), Tmax=(999.45,'K')), + NASAPolynomial(coeffs=[4.63512,0.046843,-2.57522e-05,6.88619e-09,-7.19471e-13,18711.5,-1.62584], Tmin=(999.45,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 45, + label = "C7H9_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u1 p0 c0 {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.17429,0.0469534,9.54105e-06,-3.90124e-08,1.62996e-11,19036.6,26.1256], Tmin=(200,'K'), Tmax=(994.23,'K')), + NASAPolynomial(coeffs=[4.71393,0.0500091,-2.72342e-05,7.21456e-09,-7.47509e-13,17080.2,-1.04842], Tmin=(994.23,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 46, + label = "C8H10_157", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.292222,0.0531668,1.07291e-05,-4.38536e-08,1.83663e-11,978.653,28.757], Tmin=(200,'K'), Tmax=(985.19,'K')), + NASAPolynomial(coeffs=[4.2249,0.0577742,-3.12242e-05,8.17793e-09,-8.36556e-13,-1025.04,1.37994], Tmin=(985.19,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 47, + label = "C8H10_327", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {7,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {4,S} {5,D} {16,S} +8 C u0 p0 c0 {4,S} {6,D} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.368081,0.0531629,1.30017e-05,-4.66721e-08,1.924e-11,21243.3,27.2334], Tmin=(200,'K'), Tmax=(999.97,'K')), + NASAPolynomial(coeffs=[4.84428,0.0576525,-3.17438e-05,8.50076e-09,-8.89255e-13,18934,-4.24782], Tmin=(999.97,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 48, + label = "C8H10_328", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {4,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u0 p0 c0 {6,D} {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.376961,0.0531645,1.32499e-05,-4.69826e-08,1.93341e-11,21755.8,27.086], Tmin=(200,'K'), Tmax=(1001.77,'K')), + NASAPolynomial(coeffs=[4.92187,0.0576347,-3.18177e-05,8.54666e-09,-8.96671e-13,19408.2,-4.9056], Tmin=(1001.77,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 49, + label = "C8H5_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,B} {6,B} {7,S} +2 C u0 p0 c0 {3,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {2,B} {11,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u1 p0 c0 {1,B} {5,B} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.202,0.0548923,-2.58854e-05,-6.24097e-09,6.29813e-12,68882.4,26.7988], Tmin=(200,'K'), Tmax=(1002.63,'K')), + NASAPolynomial(coeffs=[9.36413,0.0330972,-1.77679e-05,4.64508e-09,-4.76473e-13,66141.4,-23.4804], Tmin=(1002.63,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 50, + label = "C8H6_12", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.176456,0.0533377,-1.55083e-05,-1.66668e-08,9.6539e-12,36244.6,25.3683], Tmin=(200,'K'), Tmax=(999.16,'K')), + NASAPolynomial(coeffs=[8.36218,0.0378834,-2.04245e-05,5.37379e-09,-5.5489e-13,33603.4,-20.4968], Tmin=(999.16,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 51, + label = "C8H7_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {9,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {8,B} {13,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 C u1 p0 c0 {1,B} {6,B} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.160933,0.0522535,-5.67708e-06,-2.65587e-08,1.27832e-11,46259.8,27.5584], Tmin=(200,'K'), Tmax=(996.93,'K')), + NASAPolynomial(coeffs=[7.06977,0.04381,-2.39205e-05,6.33631e-09,-6.55628e-13,43796,-12.4296], Tmin=(996.93,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 52, + label = "C8H7_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {8,D} {14,S} +8 C u1 p0 c0 {7,D} {15,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.305423,0.0543171,-9.50797e-06,-2.38011e-08,1.20606e-11,46792.3,27.8292], Tmin=(200,'K'), Tmax=(998.65,'K')), + NASAPolynomial(coeffs=[7.73719,0.0428047,-2.33108e-05,6.17118e-09,-6.3914e-13,44153.7,-16.1292], Tmin=(998.65,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 53, + label = "C8H8_49", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {9,S} +5 C u0 p0 c0 {2,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {3,B} {6,B} {13,S} +8 C u0 p0 c0 {4,D} {15,S} {16,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.129028,0.0510074,3.37121e-06,-3.53233e-08,1.54856e-11,15759.2,27.6842], Tmin=(200,'K'), Tmax=(997.93,'K')), + NASAPolynomial(coeffs=[5.96983,0.0487977,-2.67311e-05,7.1155e-09,-7.40013e-13,13434.8,-7.27414], Tmin=(997.93,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 54, + label = "C8H8_92", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {15,S} +8 C u0 p0 c0 {6,D} {7,S} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.70936,0.06604,-1.70482e-05,-2.61104e-08,1.52936e-11,38879.7,42.4115], Tmin=(200,'K'), Tmax=(917.73,'K')), + NASAPolynomial(coeffs=[4.52763,0.0515132,-2.82414e-05,7.39998e-09,-7.48621e-13,36467.7,-1.5241], Tmin=(917.73,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 55, + label = "C8H9_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u1 p0 c0 {1,S} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.757156,0.0615161,-1.34338e-05,-2.2902e-08,1.21698e-11,26241.2,32.0562], Tmin=(200,'K'), Tmax=(984.5,'K')), + NASAPolynomial(coeffs=[7.13581,0.0497305,-2.6381e-05,6.79257e-09,-6.84962e-13,23704.1,-10.8917], Tmin=(984.5,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 56, + label = "C8H9_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.571906,0.0583155,-6.45063e-06,-2.86634e-08,1.38509e-11,19362.1,30.0958], Tmin=(200,'K'), Tmax=(984.69,'K')), + NASAPolynomial(coeffs=[6.41085,0.0509486,-2.72155e-05,7.05121e-09,-7.14761e-13,16968.9,-8.65348], Tmin=(984.69,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 57, + label = "C8H9_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {16,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u1 p0 c0 {3,B} {7,B} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.325594,0.0545339,1.20082e-06,-3.45661e-08,1.54841e-11,32825.9,29.5288], Tmin=(200,'K'), Tmax=(983.17,'K')), + NASAPolynomial(coeffs=[5.31356,0.0527548,-2.83738e-05,7.38235e-09,-7.49883e-13,30694.2,-2.78297], Tmin=(983.17,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 58, + label = "C8H9_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {8,S} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u1 p0 c0 {6,S} {7,S} {15,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.512292,0.0551638,3.92674e-06,-3.8825e-08,1.69495e-11,31055.3,27.8415], Tmin=(200,'K'), Tmax=(1007.83,'K')), + NASAPolynomial(coeffs=[6.84185,0.0514569,-2.84813e-05,7.6996e-09,-8.1437e-13,28278.9,-14.1155], Tmin=(1007.83,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 59, + label = "C8H9_15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u1 p0 c0 {6,S} {7,S} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.21518,0.070422,-1.85028e-05,-2.71592e-08,1.59834e-11,35670.2,45.3054], Tmin=(200,'K'), Tmax=(918.49,'K')), + NASAPolynomial(coeffs=[4.46569,0.055069,-3.00963e-05,7.86974e-09,-7.95027e-13,33128.5,-0.992157], Tmin=(918.49,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 60, + label = "C8H9_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,D} {11,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {10,S} +5 C u0 p0 c0 {2,D} {7,S} {14,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u1 p0 c0 {5,S} {6,S} {13,S} +8 C u0 p0 c0 {4,D} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.634758,0.0582078,-4.26663e-06,-3.15094e-08,1.48413e-11,32077.2,30.6449], Tmin=(200,'K'), Tmax=(993.75,'K')), + NASAPolynomial(coeffs=[6.98823,0.0504853,-2.72682e-05,7.17195e-09,-7.38988e-13,29428.4,-11.7882], Tmin=(993.75,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 61, + label = "C8H9_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {2,D} {7,S} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u1 p0 c0 {4,S} {6,S} {12,S} +8 C u0 p0 c0 {5,D} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.598659,0.0579556,-4.20715e-06,-3.12592e-08,1.47202e-11,27016.1,29.0471], Tmin=(200,'K'), Tmax=(990.88,'K')), + NASAPolynomial(coeffs=[6.70237,0.0508885,-2.74269e-05,7.18323e-09,-7.36392e-13,24469.3,-11.6596], Tmin=(990.88,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 62, + label = "C8H9_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {3,D} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {2,D} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u1 p0 c0 {2,S} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {15,S} +7 C u0 p0 c0 {2,S} {8,D} {14,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.693467,0.0598824,-8.93105e-06,-2.71198e-08,1.34885e-11,29823.9,30.0913], Tmin=(200,'K'), Tmax=(987.64,'K')), + NASAPolynomial(coeffs=[6.989,0.0502243,-2.68497e-05,6.9719e-09,-7.08988e-13,27259.9,-12.1744], Tmin=(987.64,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 63, + label = "C8H9_19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u1 p0 c0 {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,S} {3,D} {14,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {2,S} {8,D} {13,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.609299,0.0583968,-5.60989e-06,-2.9883e-08,1.42907e-11,27142.7,29.2917], Tmin=(200,'K'), Tmax=(988.56,'K')), + NASAPolynomial(coeffs=[6.67459,0.0507992,-2.72739e-05,7.11105e-09,-7.25702e-13,24633.7,-11.1712], Tmin=(988.56,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 64, + label = "C9H10_16", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {9,D} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u0 p0 c0 {3,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.08886,0.0642475,-2.73258e-06,-3.65006e-08,1.68926e-11,13861.9,33.2125], Tmin=(200,'K'), Tmax=(987.1,'K')), + NASAPolynomial(coeffs=[6.39964,0.0585424,-3.15063e-05,8.22075e-09,-8.38443e-13,11183.1,-8.89864], Tmin=(987.1,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 65, + label = "C9H10_466", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {3,S} {4,B} {7,B} +6 C u0 p0 c0 {4,B} {9,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {19,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.52086,0.0660481,7.60528e-06,-5.57799e-08,2.62385e-11,4786.6,41.7799], Tmin=(200,'K'), Tmax=(905.04,'K')), + NASAPolynomial(coeffs=[2.92991,0.064815,-3.55602e-05,9.31832e-09,-9.42644e-13,2501.81,5.13046], Tmin=(905.04,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 66, + label = "C9H10_470", + molecule = +""" +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {9,D} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u0 p0 c0 {2,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.24984,0.0673941,-1.04102e-05,-2.98026e-08,1.4896e-11,11537.5,32.3567], Tmin=(200,'K'), Tmax=(983.81,'K')), + NASAPolynomial(coeffs=[6.98194,0.057233,-3.04547e-05,7.86134e-09,-7.94271e-13,8789.8,-12.9551], Tmin=(983.81,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 67, + label = "C9H10_471", + molecule = +""" +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {5,B} {6,B} +3 C u0 p0 c0 {1,S} {4,D} {13,S} +4 C u0 p0 c0 {2,S} {3,D} {14,S} +5 C u0 p0 c0 {2,B} {7,B} {15,S} +6 C u0 p0 c0 {2,B} {9,B} {19,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.18184,0.0672254,-1.13385e-05,-2.81915e-08,1.42564e-11,11478.2,33.1146], Tmin=(200,'K'), Tmax=(978.91,'K')), + NASAPolynomial(coeffs=[6.41003,0.0580755,-3.08326e-05,7.90886e-09,-7.92132e-13,8943.9,-8.70263], Tmin=(978.91,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 68, + label = "C9H10_474", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {2,S} {4,B} {6,B} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 C u0 p0 c0 {4,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.787654,0.0589607,9.45348e-06,-4.65261e-08,1.9704e-11,17290.8,30.2771], Tmin=(200,'K'), Tmax=(993.97,'K')), + NASAPolynomial(coeffs=[5.16067,0.0612647,-3.36243e-05,8.92713e-09,-9.23765e-13,14812,-4.90504], Tmin=(993.97,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 69, + label = "C9H11_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {18,S} +8 C u1 p0 c0 {6,S} {7,S} {16,S} +9 C u0 p0 c0 {3,D} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.75769,0.0752336,-2.02894e-05,-2.34222e-08,1.32941e-11,26940.4,36.1833], Tmin=(200,'K'), Tmax=(982.94,'K')), + NASAPolynomial(coeffs=[7.8994,0.0591422,-3.11489e-05,7.96351e-09,-7.97937e-13,23920.8,-15.9432], Tmin=(982.94,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 70, + label = "C9H11_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {2,S} {7,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.26005,0.0654436,3.58555e-06,-4.42641e-08,1.95173e-11,30666.3,33.5176], Tmin=(200,'K'), Tmax=(992.12,'K')), + NASAPolynomial(coeffs=[6.10828,0.0631335,-3.43445e-05,9.05799e-09,-9.33078e-13,27855.9,-8.76735], Tmin=(992.12,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 71, + label = "C9H11_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,D} {16,S} +5 C u0 p0 c0 {4,D} {6,S} {19,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u1 p0 c0 {3,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.51784,0.0715283,-1.24005e-05,-2.97096e-08,1.50903e-11,69130.9,32.8486], Tmin=(200,'K'), Tmax=(979.57,'K')), + NASAPolynomial(coeffs=[6.7029,0.0613226,-3.25483e-05,8.35021e-09,-8.36962e-13,66399.5,-12.3635], Tmin=(979.57,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 72, + label = "C9H11_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u1 p0 c0 {4,B} {8,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.28723,0.068617,-7.87338e-06,-3.24586e-08,1.57174e-11,29792.4,35.1831], Tmin=(200,'K'), Tmax=(974.33,'K')), + NASAPolynomial(coeffs=[5.61222,0.062696,-3.32488e-05,8.50365e-09,-8.48265e-13,27384.5,-3.3806], Tmin=(974.33,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 73, + label = "C9H11_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {3,D} {8,S} {17,S} +7 C u0 p0 c0 {4,D} {8,S} {18,S} +8 C u1 p0 c0 {6,S} {7,S} {16,S} +9 C u0 p0 c0 {5,D} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.58795,0.0725416,-1.44419e-05,-2.81561e-08,1.46601e-11,27496.6,35.6515], Tmin=(200,'K'), Tmax=(980.85,'K')), + NASAPolynomial(coeffs=[7.0594,0.0607079,-3.21776e-05,8.25378e-09,-8.27775e-13,24673.2,-11.6453], Tmin=(980.85,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 74, + label = "C9H11_19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.58943,0.07555,-2.54064e-05,-1.6122e-08,1.04206e-11,15409.6,35.5401], Tmin=(200,'K'), Tmax=(980.3,'K')), + NASAPolynomial(coeffs=[6.73266,0.0606408,-3.17397e-05,8.00685e-09,-7.87926e-13,12862.7,-9.11173], Tmin=(980.3,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 75, + label = "C9H11_20", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.70896,0.0758715,-2.37243e-05,-1.91861e-08,1.17294e-11,23030,36.6916], Tmin=(200,'K'), Tmax=(980.41,'K')), + NASAPolynomial(coeffs=[7.4093,0.0597675,-3.13649e-05,7.95904e-09,-7.89565e-13,20228.1,-12.2894], Tmin=(980.41,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 76, + label = "C9H11_21", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.91694,0.0744489,-1.94193e-05,-2.35913e-08,1.33568e-11,16614.4,38.0177], Tmin=(200,'K'), Tmax=(959.82,'K')), + NASAPolynomial(coeffs=[5.80862,0.0628669,-3.35342e-05,8.58812e-09,-8.52817e-13,14181.8,-3.88328], Tmin=(959.82,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 77, + label = "C9H11_22", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.59414,0.0749581,-2.29613e-05,-1.88725e-08,1.14033e-11,21835.1,37.4888], Tmin=(200,'K'), Tmax=(979.07,'K')), + NASAPolynomial(coeffs=[6.72555,0.0609194,-3.202e-05,8.10915e-09,-8.00833e-13,19249.7,-7.35645], Tmin=(979.07,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 78, + label = "C9H11_23", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u1 p0 c0 {1,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.83487,0.0786364,-3.06917e-05,-1.27426e-08,9.65213e-12,22485.3,36.444], Tmin=(200,'K'), Tmax=(983.73,'K')), + NASAPolynomial(coeffs=[7.93861,0.0587456,-3.06293e-05,7.72705e-09,-7.62707e-13,19601.9,-15.4288], Tmin=(983.73,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 79, + label = "C9H11_24", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,D} {9,S} {19,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u1 p0 c0 {7,S} {8,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.67522,0.0726662,-1.30039e-05,-3.04921e-08,1.55713e-11,27213.2,35.269], Tmin=(200,'K'), Tmax=(987.4,'K')), + NASAPolynomial(coeffs=[7.86272,0.059478,-3.16318e-05,8.18893e-09,-8.31556e-13,24089,-16.9076], Tmin=(987.4,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 80, + label = "C9H11_25", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {7,D} +6 C u1 p0 c0 {1,S} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {6,S} {9,D} {18,S} +9 C u0 p0 c0 {7,S} {8,D} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.784997,0.057583,2.06439e-05,-5.75512e-08,2.30131e-11,20108.6,30.9122], Tmin=(200,'K'), Tmax=(1004.47,'K')), + NASAPolynomial(coeffs=[4.08746,0.0674478,-3.77938e-05,1.02415e-08,-1.07921e-12,17653.3,0.0339788], Tmin=(1004.47,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 81, + label = "C9H12_1103", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {8,S} {9,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {4,S} {6,D} {19,S} +9 C u0 p0 c0 {4,S} {7,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.49465,0.0699076,-1.95356e-06,-4.02327e-08,1.84931e-11,17635.3,34.2871], Tmin=(200,'K'), Tmax=(979.61,'K')), + NASAPolynomial(coeffs=[5.81125,0.0657735,-3.49729e-05,9.01754e-09,-9.09904e-13,14970.9,-7.10258], Tmin=(979.61,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 82, + label = "C9H12_1104", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {4,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u0 p0 c0 {7,D} {8,S} {21,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.52053,0.0700758,-1.89491e-06,-4.05152e-08,1.86121e-11,17898,34.2905], Tmin=(200,'K'), Tmax=(981.3,'K')), + NASAPolynomial(coeffs=[5.98109,0.0655925,-3.49302e-05,9.02671e-09,-9.131e-13,15169.3,-8.16072], Tmin=(981.3,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 83, + label = "C9H12_1105", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {8,S} {9,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {5,S} {6,D} {19,S} +9 C u0 p0 c0 {5,S} {7,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.0585,0.0617149,1.74905e-05,-5.65196e-08,2.30836e-11,18075.7,31.174], Tmin=(200,'K'), Tmax=(994.7,'K')), + NASAPolynomial(coeffs=[4.20475,0.0695978,-3.82017e-05,1.01653e-08,-1.05531e-12,15591.6,-1.41376], Tmin=(994.7,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 84, + label = "C9H12_1106", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {8,D} {18,S} +7 C u0 p0 c0 {5,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u0 p0 c0 {7,D} {8,S} {21,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.08101,0.0618891,1.74378e-05,-5.66298e-08,2.31282e-11,17976.1,30.8423], Tmin=(200,'K'), Tmax=(996.53,'K')), + NASAPolynomial(coeffs=[4.35456,0.0694637,-3.82065e-05,1.01935e-08,-1.0611e-12,15433.3,-2.68492], Tmin=(996.53,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 85, + label = "C9H7_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {10,S} +5 C u0 p0 c0 {1,S} {9,D} {13,S} +6 C u0 p0 c0 {4,B} {8,B} {14,S} +7 C u0 p0 c0 {9,D} {15,S} {16,S} +8 C u1 p0 c0 {1,B} {6,B} +9 C u0 p0 c0 {5,D} {7,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.10702,0.0678071,-3.18337e-05,-6.76635e-09,7.23217e-12,63592.3,32.254], Tmin=(200,'K'), Tmax=(996.4,'K')), + NASAPolynomial(coeffs=[9.4283,0.0438404,-2.3343e-05,6.01192e-09,-6.05353e-13,60583.1,-23.1001], Tmin=(996.4,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 86, + label = "C9H7_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {3,S} {9,D} {16,S} +9 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.232249,0.0510722,8.14255e-06,-4.11398e-08,1.73417e-11,50275,26.9249], Tmin=(200,'K'), Tmax=(1014.9,'K')), + NASAPolynomial(coeffs=[6.30654,0.0507688,-2.90498e-05,8.01626e-09,-8.57481e-13,47636.1,-11.1796], Tmin=(1014.9,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 87, + label = "C9H7_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u1 p0 c0 {2,B} {6,B} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.17787,0.069647,-3.7059e-05,-1.71515e-09,5.58079e-12,65959.5,33.4024], Tmin=(200,'K'), Tmax=(998.95,'K')), + NASAPolynomial(coeffs=[9.74148,0.0429954,-2.26741e-05,5.79225e-09,-5.79366e-13,62926.2,-23.5291], Tmin=(998.95,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 88, + label = "C9H8_118", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.0779,0.0658915,-2.02695e-05,-1.85453e-08,1.11041e-11,32316.9,31.5074], Tmin=(200,'K'), Tmax=(990.79,'K')), + NASAPolynomial(coeffs=[8.41516,0.0486112,-2.59687e-05,6.72718e-09,-6.82006e-13,29402.8,-19.4161], Tmin=(990.79,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 89, + label = "C9H8_119", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,D} {8,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,D} {9,S} {14,S} +8 C u0 p0 c0 {4,D} {5,S} {15,S} +9 C u0 p0 c0 {6,D} {7,S} {13,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.450644,0.0534923,1.04618e-05,-4.50646e-08,1.87697e-11,33949.1,27.6896], Tmin=(200,'K'), Tmax=(1016.75,'K')), + NASAPolynomial(coeffs=[6.28147,0.0543287,-3.10785e-05,8.60075e-09,-9.23792e-13,31167.9,-11.8456], Tmin=(1016.75,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 90, + label = "C9H8_120", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {15,S} +6 C u0 p0 c0 {3,S} {4,D} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {13,S} +9 C u0 p0 c0 {5,B} {8,B} {14,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.230094,0.050486,1.5661e-05,-4.84147e-08,1.95199e-11,16892.7,26.1245], Tmin=(200,'K'), Tmax=(1016.89,'K')), + NASAPolynomial(coeffs=[5.16687,0.0560979,-3.22099e-05,8.92578e-09,-9.58453e-13,14407.2,-6.82681], Tmin=(1016.89,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 91, + label = "C9H8_21", + molecule = +""" +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.15653,0.0676422,-2.50431e-05,-1.41057e-08,9.70706e-12,34551.3,33.1768], Tmin=(200,'K'), Tmax=(990.55,'K')), + NASAPolynomial(coeffs=[8.74763,0.0477169,-2.52613e-05,6.49541e-09,-6.54688e-13,31604.6,-19.4809], Tmin=(990.55,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 92, + label = "C9H8_7", + molecule = +""" +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {2,S} {8,T} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.02533,0.0692007,-3.35804e-05,-3.34318e-09,5.62539e-12,30740.4,33.5562], Tmin=(200,'K'), Tmax=(995.92,'K')), + NASAPolynomial(coeffs=[7.77421,0.0488771,-2.55905e-05,6.45017e-09,-6.339e-13,28242.8,-12.5999], Tmin=(995.92,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 93, + label = "C9H9_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {2,S} {3,B} {7,B} +5 C u1 p0 c0 {1,S} {2,S} {14,S} +6 C u0 p0 c0 {3,B} {8,B} {15,S} +7 C u0 p0 c0 {4,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.69658,0.0574274,7.87875e-06,-4.43938e-08,1.8916e-11,27288.9,29.3237], Tmin=(200,'K'), Tmax=(1002.76,'K')), + NASAPolynomial(coeffs=[5.9406,0.0575592,-3.21201e-05,8.66035e-09,-9.08324e-13,24620.1,-9.38539], Tmin=(1002.76,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 94, + label = "C9H9_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {2,S} {3,B} {5,B} +5 C u0 p0 c0 {4,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {15,S} +9 C u1 p0 c0 {1,S} {17,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.27684,0.0673392,-1.43846e-05,-2.62594e-08,1.38338e-11,42274.1,32.7145], Tmin=(200,'K'), Tmax=(993.19,'K')), + NASAPolynomial(coeffs=[8.32188,0.0526441,-2.83818e-05,7.42879e-09,-7.60818e-13,39185.5,-19.4782], Tmin=(993.19,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 95, + label = "C9H9_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u1 p0 c0 {3,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.4006,0.0713771,-2.64829e-05,-1.43231e-08,9.94953e-12,42223.7,33.9298], Tmin=(200,'K'), Tmax=(987.73,'K')), + NASAPolynomial(coeffs=[8.48113,0.0516238,-2.72597e-05,6.97283e-09,-6.98032e-13,39283.1,-18.6258], Tmin=(987.73,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 96, + label = "C9H9_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 C u0 p0 c0 {5,D} {7,S} {18,S} +9 C u1 p0 c0 {2,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.562545,0.0550415,1.32335e-05,-4.86058e-08,2.00049e-11,57059.8,29.6685], Tmin=(200,'K'), Tmax=(1009.68,'K')), + NASAPolynomial(coeffs=[5.43836,0.058794,-3.32345e-05,9.07648e-09,-9.62844e-13,54444.9,-6.28833], Tmin=(1009.68,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 97, + label = "C9H9_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {5,D} {9,S} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u1 p0 c0 {7,S} {8,S} {16,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.7256,0.0771046,-3.90075e-05,-3.74337e-09,6.74001e-12,51892.5,34.9068], Tmin=(200,'K'), Tmax=(994.83,'K')), + NASAPolynomial(coeffs=[9.85039,0.0494758,-2.58699e-05,6.56544e-09,-6.53581e-13,48653.2,-25.5852], Tmin=(994.83,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 98, + label = "C9H9_15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u1 p0 c0 {2,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {7,D} {13,S} +5 C u0 p0 c0 {1,S} {8,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 C u0 p0 c0 {3,S} {4,D} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.786798,0.0579556,8.54464e-06,-4.57867e-08,1.94015e-11,43360.3,30.2276], Tmin=(200,'K'), Tmax=(1012.21,'K')), + NASAPolynomial(coeffs=[6.61019,0.0571333,-3.23361e-05,8.86638e-09,-9.45393e-13,40407.6,-12.7373], Tmin=(1012.21,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 99, + label = "C9H9_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u0 p0 c0 {4,D} {7,S} {18,S} +9 C u1 p0 c0 {3,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.577744,0.0552941,1.26869e-05,-4.81891e-08,1.99e-11,56964.4,29.7602], Tmin=(200,'K'), Tmax=(1009.08,'K')), + NASAPolynomial(coeffs=[5.50363,0.0586443,-3.31081e-05,9.03138e-09,-9.57112e-13,54339.2,-6.5604], Tmin=(1009.08,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 100, + label = "C9H9_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {4,B} {9,B} +4 C u0 p0 c0 {3,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {2,D} {17,S} {18,S} +9 C u1 p0 c0 {3,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.29622,0.0695737,-2.25038e-05,-1.76544e-08,1.09453e-11,42705.9,33.3023], Tmin=(200,'K'), Tmax=(986.15,'K')), + NASAPolynomial(coeffs=[8.02378,0.0524022,-2.77678e-05,7.12024e-09,-7.13899e-13,39864.5,-16.6179], Tmin=(986.15,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 101, + label = "C9H9_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.27269,0.0688717,-2.03282e-05,-1.98089e-08,1.16503e-11,41672.9,34.4007], Tmin=(200,'K'), Tmax=(986.38,'K')), + NASAPolynomial(coeffs=[7.93195,0.0527548,-2.80732e-05,7.22547e-09,-7.26756e-13,38825.2,-15.1103], Tmin=(986.38,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 102, + label = "C9H9_19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {9,B} +3 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.12573,0.0658982,-1.31893e-05,-2.61488e-08,1.36043e-11,45920.6,34.6304], Tmin=(200,'K'), Tmax=(987.17,'K')), + NASAPolynomial(coeffs=[7.45079,0.0536495,-2.87712e-05,7.46644e-09,-7.56906e-13,43130.8,-12.1892], Tmin=(987.17,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 103, + label = "C9H9_20", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {9,D} {14,S} +8 C u1 p0 c0 {2,S} {15,S} {16,S} +9 C u0 p0 c0 {7,D} {17,S} {18,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.5183,0.0720422,-2.60652e-05,-1.59268e-08,1.06939e-11,30957.5,32.9304], Tmin=(200,'K'), Tmax=(991.86,'K')), + NASAPolynomial(coeffs=[9.29559,0.0504489,-2.67065e-05,6.88454e-09,-6.96714e-13,27729.3,-24.6114], Tmin=(991.86,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 104, + label = "C9H9_21", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {3,D} {9,S} {18,S} +8 C u0 p0 c0 {4,D} {9,S} {16,S} +9 C u1 p0 c0 {7,S} {8,S} {15,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.622151,0.0555978,1.28456e-05,-4.86887e-08,2.00751e-11,31216.4,29.3096], Tmin=(200,'K'), Tmax=(1013.51,'K')), + NASAPolynomial(coeffs=[5.80965,0.0584752,-3.32405e-05,9.13915e-09,-9.75812e-13,28461.1,-8.96723], Tmin=(1013.51,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 105, + label = "C9H9_22", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {4,D} {8,S} {15,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u1 p0 c0 {6,S} {7,S} {14,S} +9 C u0 p0 c0 {3,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.59814,0.072294,-2.4639e-05,-1.82412e-08,1.15913e-11,47603.1,33.9318], Tmin=(200,'K'), Tmax=(996.03,'K')), + NASAPolynomial(coeffs=[9.83987,0.0499991,-2.66635e-05,6.9418e-09,-7.10242e-13,44152,-27.0909], Tmin=(996.03,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 106, + label = "C9H9_23", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {18,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {16,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 C u0 p0 c0 {1,S} {9,D} {13,S} +9 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.39618,0.073016,-3.23402e-05,-7.79227e-09,7.60648e-12,37713.4,34.5892], Tmin=(200,'K'), Tmax=(989.85,'K')), + NASAPolynomial(coeffs=[8.22562,0.0518942,-2.72458e-05,6.90266e-09,-6.82888e-13,34938.5,-16.1273], Tmin=(989.85,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 107, + label = "C9H9_24", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,D} {11,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,D} {7,S} {15,S} +6 C u0 p0 c0 {3,D} {7,S} {16,S} +7 C u1 p0 c0 {5,S} {6,S} {13,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 C u0 p0 c0 {4,D} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.60158,0.0738717,-3.03801e-05,-1.20257e-08,9.46179e-12,48915.5,35.5632], Tmin=(200,'K'), Tmax=(991.82,'K')), + NASAPolynomial(coeffs=[9.48573,0.0502348,-2.65101e-05,6.79988e-09,-6.84294e-13,45679.4,-23.0621], Tmin=(991.82,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 108, + label = "C9H9_25", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {8,S} {9,D} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 C u1 p0 c0 {2,S} {15,S} {16,S} +9 C u0 p0 c0 {2,D} {17,S} {18,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.49031,0.0705869,-2.13308e-05,-2.07764e-08,1.22972e-11,30278.9,32.9045], Tmin=(200,'K'), Tmax=(995.47,'K')), + NASAPolynomial(coeffs=[9.42223,0.0505419,-2.69953e-05,7.03851e-09,-7.2091e-13,26926.9,-25.6166], Tmin=(995.47,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 109, + label = "C9H9_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u0 p0 c0 {2,S} {9,D} {18,S} +9 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.23719,0.0702209,-2.59308e-05,-1.32869e-08,9.2817e-12,40793,33.5956], Tmin=(200,'K'), Tmax=(985.38,'K')), + NASAPolynomial(coeffs=[7.4444,0.0533519,-2.82195e-05,7.18336e-09,-7.12447e-13,38190.2,-12.6862], Tmin=(985.38,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 110, + label = "C9H9_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {3,B} {8,B} {15,S} +7 C u0 p0 c0 {4,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.569498,0.055227,1.25412e-05,-4.79683e-08,1.9826e-11,22591.6,29.1462], Tmin=(200,'K'), Tmax=(1008.61,'K')), + NASAPolynomial(coeffs=[5.50214,0.0584863,-3.29637e-05,8.9832e-09,-9.51464e-13,19976.3,-7.09142], Tmin=(1008.61,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 111, + label = "C9H9_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.695655,0.0567991,1.03954e-05,-4.68964e-08,1.96427e-11,35270.3,29.7548], Tmin=(200,'K'), Tmax=(1010.71,'K')), + NASAPolynomial(coeffs=[6.11832,0.0578366,-3.27064e-05,8.94819e-09,-9.51528e-13,32462.6,-10.2674], Tmin=(1010.71,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 112, + label = "C9H9_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u0 p0 c0 {1,S} {9,D} {12,S} +9 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.27588,0.0680548,-1.72687e-05,-2.31352e-08,1.2786e-11,43721.6,34.2188], Tmin=(200,'K'), Tmax=(989.64,'K')), + NASAPolynomial(coeffs=[8.151,0.0525888,-2.81366e-05,7.2985e-09,-7.40633e-13,40747.3,-16.7627], Tmin=(989.64,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 113, + label = "C9H9_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,D} {7,S} {17,S} +7 C u1 p0 c0 {5,S} {6,S} {15,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.65276,0.0752559,-3.44521e-05,-8.05629e-09,8.16707e-12,48928.5,35.2114], Tmin=(200,'K'), Tmax=(992.39,'K')), + NASAPolynomial(coeffs=[9.70006,0.049565,-2.59543e-05,6.61288e-09,-6.61862e-13,45687,-24.4517], Tmin=(992.39,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 114, + label = "C9H9_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {8,D} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {2,D} {9,S} {10,S} +9 C u1 p0 c0 {8,S} {17,S} {18,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.28034,0.0676308,-1.57305e-05,-2.48386e-08,1.33708e-11,27403.9,32.7956], Tmin=(200,'K'), Tmax=(992.21,'K')), + NASAPolynomial(coeffs=[8.36223,0.0522663,-2.80427e-05,7.31329e-09,-7.46933e-13,24333.2,-19.4803], Tmin=(992.21,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 115, + label = "C10H10_44", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 C u0 p0 c0 {3,D} {5,S} {16,S} +7 C u0 p0 c0 {4,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {9,B} {17,S} +9 C u0 p0 c0 {8,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.47588,0.0688522,-2.47004e-06,-3.99105e-08,1.8381e-11,11899.7,32.5418], Tmin=(200,'K'), Tmax=(990.2,'K')), + NASAPolynomial(coeffs=[6.72699,0.062739,-3.41451e-05,8.97549e-09,-9.19672e-13,8950.35,-13.6411], Tmin=(990.2,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 116, + label = "C10H10_45", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {3,S} {10,D} {18,S} +7 C u0 p0 c0 {3,D} {9,S} {19,S} +8 C u0 p0 c0 {5,D} {10,S} {16,S} +9 C u0 p0 c0 {4,D} {7,S} {20,S} +10 C u0 p0 c0 {6,D} {8,S} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.32602,0.0653787,6.75241e-06,-4.81247e-08,2.07687e-11,30474.6,32.5757], Tmin=(200,'K'), Tmax=(1001.34,'K')), + NASAPolynomial(coeffs=[6.4243,0.0640135,-3.55352e-05,9.54509e-09,-9.98509e-13,27438.8,-12.2341], Tmin=(1001.34,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 117, + label = "C10H10_46", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {7,B} +4 C u0 p0 c0 {2,S} {3,B} {8,B} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {16,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {4,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.09148,0.0621053,1.27412e-05,-5.2237e-08,2.17725e-11,14020.4,31.8545], Tmin=(200,'K'), Tmax=(1000.44,'K')), + NASAPolynomial(coeffs=[5.25289,0.0659141,-3.67132e-05,9.86784e-09,-1.03118e-12,11290.9,-6.05321], Tmin=(1000.44,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 118, + label = "C10H10_47", + molecule = +""" +1 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {7,S} {8,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,D} {9,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {1,S} {3,D} {16,S} +6 C u0 p0 c0 {1,S} {4,D} {17,S} +7 C u0 p0 c0 {2,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,D} {18,S} +9 C u0 p0 c0 {3,S} {7,D} {19,S} +10 C u0 p0 c0 {4,S} {8,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.41475,0.0674329,1.35743e-06,-4.33528e-08,1.9399e-11,30224.4,31.6342], Tmin=(200,'K'), Tmax=(994.05,'K')), + NASAPolynomial(coeffs=[6.57936,0.0632935,-3.46905e-05,9.18781e-09,-9.48363e-13,27250.3,-13.8504], Tmin=(994.05,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 119, + label = "C10H10_48", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {16,S} +5 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {3,D} {7,S} {14,S} +7 C u0 p0 c0 {4,D} {6,S} {15,S} +8 C u0 p0 c0 {2,D} {17,S} {18,S} +9 C u0 p0 c0 {10,D} {19,S} {20,S} +10 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.40607,0.0873196,-4.6981e-05,-4.25156e-10,6.17607e-12,46428,38.7439], Tmin=(200,'K'), Tmax=(996.85,'K')), + NASAPolynomial(coeffs=[10.3731,0.0556943,-2.89653e-05,7.30331e-09,-7.21976e-13,42903.8,-27.7656], Tmin=(996.85,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 120, + label = "C10H10_49", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,B} {7,B} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {3,B} {4,S} {8,B} +6 C u0 p0 c0 {1,S} {4,D} {16,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.46361,0.0685417,-1.66973e-06,-4.06329e-08,1.85965e-11,11644.4,32.3395], Tmin=(200,'K'), Tmax=(991.17,'K')), + NASAPolynomial(coeffs=[6.7225,0.0627734,-3.42061e-05,9.0067e-09,-9.24559e-13,8682.25,-13.8379], Tmin=(991.17,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 121, + label = "C10H10_50", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,D} +4 C u0 p0 c0 {2,S} {3,S} {8,D} +5 C u0 p0 c0 {1,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 C u0 p0 c0 {3,D} {10,S} {18,S} +8 C u0 p0 c0 {4,D} {9,S} {20,S} +9 C u0 p0 c0 {5,D} {8,S} {17,S} +10 C u0 p0 c0 {6,D} {7,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.868362,0.0589476,1.63157e-05,-5.40034e-08,2.20423e-11,28611.8,30.3432], Tmin=(200,'K'), Tmax=(1003.21,'K')), + NASAPolynomial(coeffs=[4.75659,0.065431,-3.66065e-05,9.89195e-09,-1.03919e-12,26028.3,-4.06294], Tmin=(1003.21,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 122, + label = "C10H10_51", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {4,S} {5,D} {20,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {17,S} +10 C u0 p0 c0 {8,D} {9,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.4448,0.0675088,1.92479e-06,-4.41869e-08,1.96856e-11,29143.5,32.0093], Tmin=(200,'K'), Tmax=(997.41,'K')), + NASAPolynomial(coeffs=[6.82775,0.0631131,-3.47472e-05,9.25433e-09,-9.60642e-13,26061.7,-15.056], Tmin=(997.41,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 123, + label = "C10H10_52", + molecule = +""" +1 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +2 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,D} {9,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {1,S} {3,D} {16,S} +6 C u0 p0 c0 {2,S} {4,D} {18,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,D} {17,S} +9 C u0 p0 c0 {3,S} {7,D} {19,S} +10 C u0 p0 c0 {4,S} {8,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.741,0.0716023,-5.44834e-06,-3.91004e-08,1.84095e-11,30475.7,34.7514], Tmin=(200,'K'), Tmax=(1000.22,'K')), + NASAPolynomial(coeffs=[8.26864,0.0609316,-3.34749e-05,8.92615e-09,-9.29467e-13,27004.7,-20.8829], Tmin=(1000.22,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 124, + label = "C10H10_53", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {8,B} {18,S} +5 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {4,B} {7,B} {17,S} +9 C u0 p0 c0 {10,D} {19,S} {20,S} +10 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.03639,0.0799433,-2.93407e-05,-1.62205e-08,1.11606e-11,30814.7,38.2408], Tmin=(200,'K'), Tmax=(986.89,'K')), + NASAPolynomial(coeffs=[8.78088,0.0585474,-3.09396e-05,7.90785e-09,-7.9021e-13,27586.4,-19.342], Tmin=(986.89,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 125, + label = "C10H10_54", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {9,S} {16,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u1 p0 c0 {4,S} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.08872,0.0769967,-1.59721e-05,-3.11606e-08,1.62686e-11,47735.8,36.1928], Tmin=(200,'K'), Tmax=(999.55,'K')), + NASAPolynomial(coeffs=[9.65003,0.0588926,-3.21311e-05,8.5147e-09,-8.8239e-13,43946.8,-27.6493], Tmin=(999.55,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 126, + label = "C10H10_55", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {7,B} +4 C u0 p0 c0 {3,B} {6,S} {8,B} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {4,S} {5,D} {16,S} +7 C u0 p0 c0 {3,B} {10,B} {20,S} +8 C u0 p0 c0 {4,B} {9,B} {17,S} +9 C u0 p0 c0 {8,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.3964,0.0668441,2.92325e-06,-4.48108e-08,1.98333e-11,13239.6,32.7389], Tmin=(200,'K'), Tmax=(997.09,'K')), + NASAPolynomial(coeffs=[6.66222,0.0632119,-3.47825e-05,9.26363e-09,-9.61775e-13,10206.1,-13.2691], Tmin=(997.09,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 127, + label = "C10H10_56", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {19,S} +7 C u0 p0 c0 {3,D} {10,S} {18,S} +8 C u0 p0 c0 {4,D} {9,S} {20,S} +9 C u0 p0 c0 {8,S} {10,D} {16,S} +10 C u0 p0 c0 {7,S} {9,D} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.29627,0.0648405,7.9735e-06,-4.90895e-08,2.10211e-11,29196.3,32.3678], Tmin=(200,'K'), Tmax=(1002.59,'K')), + NASAPolynomial(coeffs=[6.30666,0.0642926,-3.5769e-05,9.62802e-09,-1.00903e-12,26174.8,-11.7972], Tmin=(1002.59,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 128, + label = "C10H10_57", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {2,S} {4,B} {7,B} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 C u0 p0 c0 {3,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.855428,0.0584441,1.79004e-05,-5.54675e-08,2.24469e-11,15638.4,28.3474], Tmin=(200,'K'), Tmax=(1007.64,'K')), + NASAPolynomial(coeffs=[4.80769,0.0656409,-3.69915e-05,1.00785e-08,-1.0671e-12,12990.4,-6.49306], Tmin=(1007.64,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 129, + label = "C10H10_58", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {8,D} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {17,S} +6 C u0 p0 c0 {1,S} {10,D} {15,S} +7 C u0 p0 c0 {2,S} {9,D} {16,S} +8 C u0 p0 c0 {3,D} {10,S} {19,S} +9 C u0 p0 c0 {4,S} {7,D} {20,S} +10 C u0 p0 c0 {6,D} {8,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.71431,0.0712133,-4.70683e-06,-3.96388e-08,1.85493e-11,30099.7,34.462], Tmin=(200,'K'), Tmax=(1000.13,'K')), + NASAPolynomial(coeffs=[8.14321,0.0611351,-3.36055e-05,8.9632e-09,-9.33322e-13,26660.2,-20.4338], Tmin=(1000.13,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 130, + label = "C10H10_59", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.09326,0.081662,-3.45007e-05,-1.10996e-08,9.46058e-12,30848.8,37.6566], Tmin=(200,'K'), Tmax=(988.22,'K')), + NASAPolynomial(coeffs=[9.02527,0.0577766,-3.03014e-05,7.6928e-09,-7.64293e-13,27620,-21.0696], Tmin=(988.22,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 131, + label = "C10H10_60", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u1 p0 c0 {4,S} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.08292,0.0769424,-1.59185e-05,-3.11693e-08,1.62658e-11,47627.9,36.1967], Tmin=(200,'K'), Tmax=(999.3,'K')), + NASAPolynomial(coeffs=[9.61474,0.0589367,-3.21481e-05,8.51626e-09,-8.82214e-13,43851.2,-27.4289], Tmin=(999.3,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 132, + label = "C10H10_61", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {12,S} +4 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {10,D} {15,S} +6 C u0 p0 c0 {1,S} {9,D} {16,S} +7 C u0 p0 c0 {3,S} {8,D} {17,S} +8 C u0 p0 c0 {4,S} {7,D} {18,S} +9 C u0 p0 c0 {6,D} {10,S} {19,S} +10 C u0 p0 c0 {5,D} {9,S} {20,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.44806,0.0659209,8.2989e-06,-5.06475e-08,2.16116e-11,36946.2,33.9542], Tmin=(200,'K'), Tmax=(1014.45,'K')), + NASAPolynomial(coeffs=[7.38122,0.0634769,-3.59508e-05,9.88685e-09,-1.05812e-12,33489.2,-16.9781], Tmin=(1014.45,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 133, + label = "C10H10_62", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {17,S} +5 C u0 p0 c0 {1,S} {10,D} {14,S} +6 C u0 p0 c0 {1,S} {9,D} {15,S} +7 C u0 p0 c0 {2,S} {8,D} {16,S} +8 C u0 p0 c0 {3,S} {7,D} {20,S} +9 C u0 p0 c0 {6,D} {10,S} {18,S} +10 C u0 p0 c0 {5,D} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.66192,0.0697839,-6.46574e-07,-4.33717e-08,1.96484e-11,33144.9,35.1918], Tmin=(200,'K'), Tmax=(1005.86,'K')), + NASAPolynomial(coeffs=[8.12954,0.0615653,-3.42009e-05,9.23006e-09,-9.71925e-13,29621.2,-19.8283], Tmin=(1005.86,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 134, + label = "C10H10_63", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {7,D} +4 C u0 p0 c0 {1,S} {9,D} {15,S} +5 C u0 p0 c0 {1,S} {10,D} {16,S} +6 C u0 p0 c0 {2,S} {8,D} {14,S} +7 C u0 p0 c0 {3,D} {8,S} {18,S} +8 C u0 p0 c0 {6,D} {7,S} {17,S} +9 C u0 p0 c0 {4,D} {10,S} {19,S} +10 C u0 p0 c0 {5,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.65744,0.0697921,-8.0475e-07,-4.31777e-08,1.95863e-11,33415.2,35.4846], Tmin=(200,'K'), Tmax=(1005.16,'K')), + NASAPolynomial(coeffs=[8.08414,0.0615926,-3.41835e-05,9.21436e-09,-9.69096e-13,29912.7,-19.2441], Tmin=(1005.16,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 135, + label = "C10H10_64", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,D} {13,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {1,B} {8,B} {18,S} +5 C u0 p0 c0 {2,D} {9,S} {12,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {4,B} {7,B} {17,S} +9 C u0 p0 c0 {5,S} {10,D} {11,S} +10 C u0 p0 c0 {9,D} {19,S} {20,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.93058,0.0776172,-2.35851e-05,-2.14909e-08,1.28339e-11,22170.5,36.72], Tmin=(200,'K'), Tmax=(986.26,'K')), + NASAPolynomial(coeffs=[8.43011,0.0591939,-3.14534e-05,8.08637e-09,-8.12479e-13,18979.2,-18.9392], Tmin=(986.26,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 136, + label = "C10H10_65", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {8,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 C u0 p0 c0 {3,D} {7,S} {18,S} +9 C u0 p0 c0 {5,D} {10,S} {19,S} +10 C u0 p0 c0 {6,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.59306,0.0683546,2.92561e-06,-4.64319e-08,2.05043e-11,34771.3,34.6538], Tmin=(200,'K'), Tmax=(1010.19,'K')), + NASAPolynomial(coeffs=[7.96849,0.0621355,-3.48226e-05,9.48545e-09,-1.00724e-12,31225,-19.5631], Tmin=(1010.19,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 137, + label = "C10H10_66", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {8,S} {9,D} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {1,S} {10,D} {14,S} +6 C u0 p0 c0 {2,S} {4,D} {16,S} +7 C u0 p0 c0 {2,S} {8,D} {17,S} +8 C u0 p0 c0 {3,S} {7,D} {19,S} +9 C u0 p0 c0 {3,D} {10,S} {20,S} +10 C u0 p0 c0 {5,D} {9,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.46046,0.067324,3.06557e-06,-4.54831e-08,2.00972e-11,32950.6,32.8812], Tmin=(200,'K'), Tmax=(1001.36,'K')), + NASAPolynomial(coeffs=[7.05108,0.0629849,-3.48653e-05,9.35003e-09,-9.77466e-13,29758.9,-15.6189], Tmin=(1001.36,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 138, + label = "C10H10_67", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {8,D} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {17,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 C u0 p0 c0 {3,D} {18,S} {19,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.44985,0.0886179,-5.08571e-05,3.4218e-09,4.89107e-12,46293,38.2699], Tmin=(200,'K'), Tmax=(1000.08,'K')), + NASAPolynomial(coeffs=[10.6299,0.0549753,-2.84036e-05,7.12351e-09,-7.01325e-13,42743.1,-29.5018], Tmin=(1000.08,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 139, + label = "C10H10_68", + molecule = +""" +1 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {16,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {1,S} {9,D} {17,S} +8 C u0 p0 c0 {4,S} {10,D} {20,S} +9 C u0 p0 c0 {7,D} {10,S} {18,S} +10 C u0 p0 c0 {8,D} {9,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.46243,0.0678699,9.78357e-07,-4.33622e-08,1.94497e-11,30069.5,32.3231], Tmin=(200,'K'), Tmax=(996.55,'K')), + NASAPolynomial(coeffs=[6.89669,0.0628965,-3.45527e-05,9.18478e-09,-9.51929e-13,26984.3,-15.096], Tmin=(996.55,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 140, + label = "C10H10_69", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,D} +4 C u0 p0 c0 {2,S} {3,S} {8,D} +5 C u0 p0 c0 {1,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 C u0 p0 c0 {3,D} {9,S} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,D} {7,S} {17,S} +10 C u0 p0 c0 {6,D} {8,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.69466,0.0709408,-4.21186e-06,-3.99874e-08,1.86387e-11,29599.8,33.6313], Tmin=(200,'K'), Tmax=(999.94,'K')), + NASAPolynomial(coeffs=[8.04864,0.0612805,-3.36955e-05,8.98766e-09,-9.35733e-13,26185.6,-20.7022], Tmin=(999.94,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 141, + label = "C10H10_70", + molecule = +""" +1 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {9,D} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {2,S} {4,D} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 C u0 p0 c0 {1,S} {8,D} {17,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {3,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {18,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.845347,0.0587413,1.64701e-05,-5.39989e-08,2.20311e-11,32127,29.3161], Tmin=(200,'K'), Tmax=(1001.61,'K')), + NASAPolynomial(coeffs=[4.62176,0.0655435,-3.6601e-05,9.86863e-09,-1.03453e-12,29595.5,-4.23868], Tmin=(1001.61,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 142, + label = "C10H10_71", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {1,S} {10,D} {16,S} +7 C u0 p0 c0 {2,S} {8,D} {17,S} +8 C u0 p0 c0 {3,S} {7,D} {20,S} +9 C u0 p0 c0 {4,S} {5,D} {18,S} +10 C u0 p0 c0 {4,S} {6,D} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.906102,0.0595773,1.50892e-05,-5.31488e-08,2.18499e-11,31358.3,29.5296], Tmin=(200,'K'), Tmax=(1001.64,'K')), + NASAPolynomial(coeffs=[4.91356,0.0651387,-3.63708e-05,9.80876e-09,-1.02867e-12,28747.6,-5.7688], Tmin=(1001.64,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 143, + label = "C10H10_72", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {9,D} {15,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {3,S} {10,D} {19,S} +7 C u0 p0 c0 {3,D} {8,S} {20,S} +8 C u0 p0 c0 {5,D} {7,S} {16,S} +9 C u0 p0 c0 {4,D} {10,S} {17,S} +10 C u0 p0 c0 {6,D} {9,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.25994,0.0643608,8.85731e-06,-4.97026e-08,2.11759e-11,27869.9,31.9102], Tmin=(200,'K'), Tmax=(1002.05,'K')), + NASAPolynomial(coeffs=[6.10969,0.0646239,-3.59672e-05,9.67891e-09,-1.01377e-12,24902.8,-11.0947], Tmin=(1002.05,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 144, + label = "C10H10_73", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {5,S} {10,D} +5 C u0 p0 c0 {3,B} {4,S} {7,B} +6 C u0 p0 c0 {3,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.831694,0.0581082,1.8342e-05,-5.56733e-08,2.24707e-11,14265.2,29.2674], Tmin=(200,'K'), Tmax=(1008.01,'K')), + NASAPolynomial(coeffs=[4.72437,0.0656813,-3.70055e-05,1.00836e-08,-1.06792e-12,11640.2,-5.04622], Tmin=(1008.01,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 145, + label = "C10H10_74", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {7,D} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {18,S} +5 C u0 p0 c0 {6,D} {9,S} {12,S} +6 C u0 p0 c0 {2,S} {5,D} {13,S} +7 C u0 p0 c0 {3,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {5,S} {10,D} {11,S} +10 C u0 p0 c0 {9,D} {19,S} {20,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.25984,0.0840313,-3.8625e-05,-8.20251e-09,8.68807e-12,37017.9,37.7048], Tmin=(200,'K'), Tmax=(991.88,'K')), + NASAPolynomial(coeffs=[9.73339,0.0569752,-2.99345e-05,7.61622e-09,-7.5827e-13,33590.5,-25.3419], Tmin=(991.88,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 146, + label = "C10H10_75", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {7,S} {8,B} +5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 C u0 p0 c0 {4,S} {5,D} {19,S} +8 C u0 p0 c0 {4,B} {9,B} {20,S} +9 C u0 p0 c0 {8,B} {10,B} {16,S} +10 C u0 p0 c0 {6,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.05869,0.0613721,1.45438e-05,-5.374e-08,2.21702e-11,12451.4,30.393], Tmin=(200,'K'), Tmax=(1003.89,'K')), + NASAPolynomial(coeffs=[5.19856,0.0661674,-3.70397e-05,1.00134e-08,-1.05227e-12,9697.15,-7.27969], Tmin=(1003.89,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 147, + label = "C10H11_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {8,D} +5 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {20,S} +9 C u0 p0 c0 {5,S} {6,D} {19,S} +10 C u0 p0 c0 {7,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.98069,0.0745497,-4.35306e-06,-4.20163e-08,1.95793e-11,36581.4,37.8127], Tmin=(200,'K'), Tmax=(999.28,'K')), + NASAPolynomial(coeffs=[8.19845,0.0645036,-3.53564e-05,9.41209e-09,-9.7889e-13,33014.3,-18.9578], Tmin=(999.28,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 148, + label = "C10H11_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u1 p0 c0 {1,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {17,S} +6 C u0 p0 c0 {3,D} {7,S} {18,S} +7 C u0 p0 c0 {4,D} {6,S} {19,S} +8 C u0 p0 c0 {5,D} {9,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {15,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.63056,0.0883811,-3.92215e-05,-1.0607e-08,9.91336e-12,41342.5,41.2427], Tmin=(200,'K'), Tmax=(991.55,'K')), + NASAPolynomial(coeffs=[10.2907,0.0597311,-3.13941e-05,8.00813e-09,-8.00501e-13,37626.1,-26.8046], Tmin=(991.55,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 149, + label = "C10H11_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {4,S} {8,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 C u0 p0 c0 {3,S} {5,D} {16,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.0581,0.0757187,-6.5817e-06,-4.03972e-08,1.91609e-11,44604,38.2453], Tmin=(200,'K'), Tmax=(999.12,'K')), + NASAPolynomial(coeffs=[8.53409,0.0639903,-3.5031e-05,9.31777e-09,-9.68639e-13,40956.3,-20.5093], Tmin=(999.12,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 150, + label = "C10H11_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {9,D} {17,S} +5 C u1 p0 c0 {2,S} {8,S} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {16,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {4,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.65127,0.0695688,5.56197e-06,-4.93888e-08,2.15086e-11,34216,34.7548], Tmin=(200,'K'), Tmax=(1000.35,'K')), + NASAPolynomial(coeffs=[6.69784,0.0670982,-3.70887e-05,9.92785e-09,-1.0359e-12,30998.8,-13.259], Tmin=(1000.35,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 151, + label = "C10H11_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,S} {8,D} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u1 p0 c0 {2,S} {9,S} {16,S} +7 C u0 p0 c0 {4,S} {5,D} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {6,S} {10,D} {21,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.80992,0.07238,-9.10395e-07,-4.41177e-08,2.0059e-11,27405.3,35.7684], Tmin=(200,'K'), Tmax=(996.18,'K')), + NASAPolynomial(coeffs=[7.33423,0.0656482,-3.59238e-05,9.52899e-09,-9.86711e-13,24095.6,-15.7796], Tmin=(996.18,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 152, + label = "C10H11_15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {10,D} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u1 p0 c0 {1,S} {18,S} {19,S} +10 C u0 p0 c0 {3,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.61503,0.0904535,-4.71273e-05,-1.69118e-09,6.70359e-12,35539.6,40.6702], Tmin=(200,'K'), Tmax=(996.08,'K')), + NASAPolynomial(coeffs=[10.0518,0.059692,-3.10799e-05,7.83228e-09,-7.72528e-13,32018.8,-25.3969], Tmin=(996.08,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 153, + label = "C10H11_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u1 p0 c0 {1,S} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {7,D} {16,S} +5 C u0 p0 c0 {2,D} {8,S} {17,S} +6 C u0 p0 c0 {3,S} {8,D} {19,S} +7 C u0 p0 c0 {4,D} {9,S} {15,S} +8 C u0 p0 c0 {5,S} {6,D} {18,S} +9 C u0 p0 c0 {7,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.38633,0.0850823,-3.32238e-05,-1.47802e-08,1.09794e-11,32535.8,38.4784], Tmin=(200,'K'), Tmax=(987.27,'K')), + NASAPolynomial(coeffs=[9.06559,0.0616429,-3.24937e-05,8.28163e-09,-8.25097e-13,29155.6,-22.2904], Tmin=(987.27,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 154, + label = "C10H11_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {8,B} +5 C u0 p0 c0 {2,S} {4,B} {7,B} +6 C u1 p0 c0 {1,S} {2,S} {17,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 C u0 p0 c0 {4,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.87214,0.0746409,-7.79834e-06,-3.74497e-08,1.79934e-11,23443.1,35.7906], Tmin=(200,'K'), Tmax=(987.23,'K')), + NASAPolynomial(coeffs=[7.19384,0.0653033,-3.52354e-05,9.18706e-09,-9.34651e-13,20318,-14.5924], Tmin=(987.23,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 155, + label = "C10H11_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {6,D} {9,S} +5 C u1 p0 c0 {1,S} {10,S} {16,S} +6 C u0 p0 c0 {3,S} {4,D} {19,S} +7 C u0 p0 c0 {2,S} {10,D} {17,S} +8 C u0 p0 c0 {3,S} {9,D} {18,S} +9 C u0 p0 c0 {4,S} {8,D} {21,S} +10 C u0 p0 c0 {5,S} {7,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.99011,0.0746275,-4.42963e-06,-4.19909e-08,1.95731e-11,36360.8,37.7865], Tmin=(200,'K'), Tmax=(999.88,'K')), + NASAPolynomial(coeffs=[8.25633,0.0644298,-3.53256e-05,9.40865e-09,-9.79127e-13,32772.4,-19.3427], Tmin=(999.88,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 156, + label = "C10H11_19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {9,D} {17,S} +6 C u1 p0 c0 {2,S} {10,S} {16,S} +7 C u0 p0 c0 {4,D} {9,S} {19,S} +8 C u0 p0 c0 {4,S} {10,D} {20,S} +9 C u0 p0 c0 {5,D} {7,S} {18,S} +10 C u0 p0 c0 {6,S} {8,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.89922,0.0736621,-3.42782e-06,-4.22592e-08,1.95672e-11,27776.2,35.8866], Tmin=(200,'K'), Tmax=(996.81,'K')), + NASAPolynomial(coeffs=[7.7774,0.0648838,-3.54406e-05,9.39565e-09,-9.73172e-13,24354,-18.2556], Tmin=(996.81,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 157, + label = "C10H11_20", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u1 p0 c0 {4,S} {9,S} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {21,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.98764,0.0749039,-5.79394e-06,-4.05426e-08,1.91156e-11,35164.9,38.5543], Tmin=(200,'K'), Tmax=(997.69,'K')), + NASAPolynomial(coeffs=[8.21202,0.064173,-3.5008e-05,9.28004e-09,-9.61774e-13,31628.5,-18.1528], Tmin=(997.69,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 158, + label = "C10H11_21", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 C u1 p0 c0 {1,S} {5,S} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {21,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {19,S} +10 C u0 p0 c0 {7,B} {9,B} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.75047,0.0720839,-1.55834e-06,-4.29357e-08,1.96263e-11,18765.3,35.7793], Tmin=(200,'K'), Tmax=(991.52,'K')), + NASAPolynomial(coeffs=[6.91289,0.0659485,-3.58674e-05,9.44171e-09,-9.69975e-13,15630.9,-13.0851], Tmin=(991.52,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 159, + label = "C10H11_22", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {12,S} +5 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {20,S} +7 C u1 p0 c0 {2,S} {10,S} {17,S} +8 C u0 p0 c0 {4,S} {10,D} {18,S} +9 C u0 p0 c0 {5,S} {6,D} {19,S} +10 C u0 p0 c0 {7,S} {8,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.1445,0.0937218,-2.77578e-05,-3.44758e-08,2.12821e-11,40455.9,61.2428], Tmin=(200,'K'), Tmax=(912.71,'K')), + NASAPolynomial(coeffs=[5.41576,0.0693973,-3.82715e-05,1.0083e-08,-1.02467e-12,36883.6,-5.21589], Tmin=(912.71,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 160, + label = "C10H11_23", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {13,S} +4 C u1 p0 c0 {2,S} {7,S} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {15,S} +6 C u0 p0 c0 {3,S} {7,D} {16,S} +7 C u0 p0 c0 {4,S} {6,D} {19,S} +8 C u0 p0 c0 {5,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {17,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.55373,0.0850138,-2.88916e-05,-2.11605e-08,1.34659e-11,47174.7,41.2411], Tmin=(200,'K'), Tmax=(993.41,'K')), + NASAPolynomial(coeffs=[10.4098,0.0598893,-3.18348e-05,8.24873e-09,-8.39155e-13,43263.2,-27.9387], Tmin=(993.41,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 161, + label = "C10H11_24", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u1 p0 c0 {3,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {4,S} {6,D} {21,S} +8 C u0 p0 c0 {4,D} {10,S} {20,S} +9 C u0 p0 c0 {5,S} {10,D} {18,S} +10 C u0 p0 c0 {8,S} {9,D} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.55205,0.0682444,7.82377e-06,-5.08965e-08,2.18791e-11,28390.5,34.3129], Tmin=(200,'K'), Tmax=(999.21,'K')), + NASAPolynomial(coeffs=[6.22507,0.0677644,-3.74718e-05,1.00262e-08,-1.04514e-12,25306.1,-10.8583], Tmin=(999.21,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 162, + label = "C10H11_25", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {8,D} +5 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 C u0 p0 c0 {3,S} {6,D} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {21,S} +9 C u0 p0 c0 {5,S} {10,D} {19,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.53486,0.0679918,8.37416e-06,-5.13226e-08,2.19945e-11,28515.6,34.1528], Tmin=(200,'K'), Tmax=(999.16,'K')), + NASAPolynomial(coeffs=[6.13433,0.0679506,-3.75945e-05,1.00614e-08,-1.04894e-12,25452.5,-10.4991], Tmin=(999.16,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 163, + label = "C10H11_26", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {5,B} {6,B} +3 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u1 p0 c0 {2,S} {7,S} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {2,B} {10,B} {21,S} +7 C u0 p0 c0 {3,D} {4,S} {16,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {19,S} +10 C u0 p0 c0 {6,B} {9,B} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.24445,0.0837458,-3.20037e-05,-1.47114e-08,1.07188e-11,23065.5,38.2487], Tmin=(200,'K'), Tmax=(985.53,'K')), + NASAPolynomial(coeffs=[8.34697,0.0625597,-3.29403e-05,8.36843e-09,-8.29773e-13,19919.1,-18.0659], Tmin=(985.53,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 164, + label = "C10H11_27", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u1 p0 c0 {1,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {3,D} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 C u0 p0 c0 {4,D} {8,S} {19,S} +8 C u0 p0 c0 {6,D} {7,S} {18,S} +9 C u0 p0 c0 {5,S} {10,D} {15,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.42875,0.0852834,-3.30778e-05,-1.53678e-08,1.12669e-11,38761.8,40.1754], Tmin=(200,'K'), Tmax=(987.94,'K')), + NASAPolynomial(coeffs=[9.37463,0.0610967,-3.2192e-05,8.21765e-09,-8.21065e-13,35277.7,-22.4555], Tmin=(987.94,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 165, + label = "C10H11_28", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {14,S} +4 C u1 p0 c0 {1,S} {9,S} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {2,S} {8,D} {19,S} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u0 p0 c0 {6,D} {7,S} {18,S} +9 C u0 p0 c0 {4,S} {10,D} {15,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.66428,0.0900492,-4.45364e-05,-5.07353e-09,8.01239e-12,43799.8,41.5768], Tmin=(200,'K'), Tmax=(993.4,'K')), + NASAPolynomial(coeffs=[10.353,0.0593558,-3.09899e-05,7.84705e-09,-7.78691e-13,40141.7,-26.5327], Tmin=(993.4,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 166, + label = "C10H11_29", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {8,D} {20,S} +7 C u1 p0 c0 {3,S} {10,S} {17,S} +8 C u0 p0 c0 {5,S} {6,D} {19,S} +9 C u0 p0 c0 {4,S} {10,D} {18,S} +10 C u0 p0 c0 {7,S} {9,D} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.6332,0.0686571,8.67667e-06,-5.24024e-08,2.23942e-11,36873.9,35.024], Tmin=(200,'K'), Tmax=(1006.87,'K')), + NASAPolynomial(coeffs=[6.82214,0.0674243,-3.76923e-05,1.0217e-08,-1.07882e-12,33531,-13.971], Tmin=(1006.87,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 167, + label = "C10H11_30", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {8,S} {9,D} +6 C u0 p0 c0 {1,S} {10,D} {17,S} +7 C u0 p0 c0 {2,S} {8,D} {18,S} +8 C u0 p0 c0 {5,S} {7,D} {21,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.95026,0.0753098,-8.15005e-06,-3.77979e-08,1.82076e-11,27297.6,35.9136], Tmin=(200,'K'), Tmax=(990.6,'K')), + NASAPolynomial(coeffs=[7.69856,0.0647002,-3.50165e-05,9.17596e-09,-9.391e-13,23994.9,-17.5666], Tmin=(990.6,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 168, + label = "C10H11_31", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u1 p0 c0 {1,S} {9,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {3,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.26698,0.0817265,-2.42943e-05,-2.34106e-08,1.38251e-11,27545.1,39.9174], Tmin=(200,'K'), Tmax=(986.95,'K')), + NASAPolynomial(coeffs=[8.87421,0.0619706,-3.28695e-05,8.45603e-09,-8.51665e-13,24109,-19.9528], Tmin=(986.95,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 169, + label = "C10H11_32", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {5,S} {6,D} +3 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {2,S} {4,D} {19,S} +6 C u0 p0 c0 {2,D} {8,S} {18,S} +7 C u0 p0 c0 {8,D} {9,S} {16,S} +8 C u0 p0 c0 {6,S} {7,D} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {15,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.62524,0.0893787,-4.28321e-05,-6.55686e-09,8.45742e-12,36117.8,39.7731], Tmin=(200,'K'), Tmax=(992.7,'K')), + NASAPolynomial(coeffs=[10.1117,0.059934,-3.13983e-05,7.96553e-09,-7.90991e-13,32511,-27.0114], Tmin=(992.7,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 170, + label = "C10H11_33", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u1 p0 c0 {2,S} {9,S} {15,S} +5 C u0 p0 c0 {2,S} {8,D} {18,S} +6 C u0 p0 c0 {2,D} {10,S} {21,S} +7 C u0 p0 c0 {3,D} {8,S} {16,S} +8 C u0 p0 c0 {5,D} {7,S} {17,S} +9 C u0 p0 c0 {4,S} {10,D} {19,S} +10 C u0 p0 c0 {6,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.53453,0.0901034,-4.74923e-05,-4.60082e-10,6.08629e-12,33915.3,40.4032], Tmin=(200,'K'), Tmax=(999.25,'K')), + NASAPolynomial(coeffs=[9.62591,0.0604461,-3.15258e-05,7.9369e-09,-7.80409e-13,30535.4,-23.0064], Tmin=(999.25,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 171, + label = "C10H11_34", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {17,S} +6 C u0 p0 c0 {2,S} {8,D} {16,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {6,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.93994,0.0740554,-3.81167e-06,-4.21977e-08,1.95879e-11,35951.8,36.1634], Tmin=(200,'K'), Tmax=(998.56,'K')), + NASAPolynomial(coeffs=[8.03422,0.064564,-3.53138e-05,9.38431e-09,-9.74749e-13,32441.1,-19.5466], Tmin=(998.56,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 172, + label = "C10H11_35", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {7,D} {17,S} +6 C u0 p0 c0 {1,S} {10,D} {16,S} +7 C u0 p0 c0 {2,S} {5,D} {18,S} +8 C u0 p0 c0 {3,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.68336,0.0709236,1.52849e-06,-4.55909e-08,2.03915e-11,43337.3,35.6551], Tmin=(200,'K'), Tmax=(992.14,'K')), + NASAPolynomial(coeffs=[6.50069,0.0670654,-3.66904e-05,9.69089e-09,-9.97232e-13,40279.3,-10.9908], Tmin=(992.14,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 173, + label = "C10H11_36", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {9,D} {17,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {16,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.91826,0.0730669,-4.10794e-07,-4.55385e-08,2.06025e-11,37826.4,37.907], Tmin=(200,'K'), Tmax=(1003.96,'K')), + NASAPolynomial(coeffs=[8.10897,0.0649777,-3.59287e-05,9.65745e-09,-1.01363e-12,34207.3,-18.5051], Tmin=(1003.96,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 174, + label = "C10H11_37", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 C u1 p0 c0 {2,S} {5,S} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {21,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {19,S} +10 C u0 p0 c0 {7,B} {9,B} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.73704,0.0718976,-1.18202e-06,-4.32265e-08,1.97081e-11,18622.8,35.8146], Tmin=(200,'K'), Tmax=(991.3,'K')), + NASAPolynomial(coeffs=[6.84638,0.0660663,-3.59433e-05,9.46285e-09,-9.72127e-13,15505.8,-12.6588], Tmin=(991.3,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 175, + label = "C10H11_38", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +4 C u1 p0 c0 {1,S} {3,S} {6,S} +5 C u0 p0 c0 {2,S} {6,B} {7,B} +6 C u0 p0 c0 {4,S} {5,B} {8,B} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.73896,0.0730334,-5.27429e-06,-3.89631e-08,1.8336e-11,17263,36.0354], Tmin=(200,'K'), Tmax=(983.8,'K')), + NASAPolynomial(coeffs=[6.48146,0.066323,-3.57717e-05,9.30301e-09,-9.42776e-13,14352.9,-10.0592], Tmin=(983.8,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 176, + label = "C10H11_39", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 C u1 p0 c0 {3,S} {5,S} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {9,B} {21,S} +9 C u0 p0 c0 {8,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.38727,0.0658873,1.21681e-05,-5.39356e-08,2.26348e-11,17195.1,32.526], Tmin=(200,'K'), Tmax=(999.15,'K')), + NASAPolynomial(coeffs=[5.46572,0.0689542,-3.8228e-05,1.02441e-08,-1.0686e-12,14303.1,-8.14893], Tmin=(999.15,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 177, + label = "C10H11_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u1 p0 c0 {1,S} {4,S} {13,S} +3 C u0 p0 c0 {1,S} {5,D} {14,S} +4 C u0 p0 c0 {2,S} {6,D} {15,S} +5 C u0 p0 c0 {3,D} {10,S} {21,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {5,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.37222,0.0846409,-3.16765e-05,-1.63378e-08,1.1491e-11,70650.5,36.9326], Tmin=(200,'K'), Tmax=(986.96,'K')), + NASAPolynomial(coeffs=[8.95057,0.0620756,-3.28298e-05,8.38566e-09,-8.36659e-13,67279.5,-23.2998], Tmin=(986.96,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 178, + label = "C10H11_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {5,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.69142,0.0702198,4.14588e-06,-4.82927e-08,2.12196e-11,37646.3,35.1875], Tmin=(200,'K'), Tmax=(999.72,'K')), + NASAPolynomial(coeffs=[6.88863,0.0666985,-3.67963e-05,9.83569e-09,-1.02529e-12,34391.2,-13.9039], Tmin=(999.72,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 179, + label = "C10H11_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {9,D} {16,S} +5 C u0 p0 c0 {2,S} {7,D} {18,S} +6 C u1 p0 c0 {2,S} {8,S} {15,S} +7 C u0 p0 c0 {3,S} {5,D} {17,S} +8 C u0 p0 c0 {6,S} {10,D} {19,S} +9 C u0 p0 c0 {4,D} {10,S} {21,S} +10 C u0 p0 c0 {8,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.61391,0.0688821,7.12326e-06,-5.06686e-08,2.18597e-11,34143.6,34.919], Tmin=(200,'K'), Tmax=(1001.81,'K')), + NASAPolynomial(coeffs=[6.58713,0.0673572,-3.73388e-05,1.00261e-08,-1.04918e-12,30933.7,-12.4803], Tmin=(1001.81,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 180, + label = "C10H11_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {8,D} +5 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {20,S} +9 C u0 p0 c0 {5,S} {7,D} {19,S} +10 C u0 p0 c0 {6,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.66232,0.0702152,3.40969e-06,-4.73373e-08,2.09119e-11,33504.9,34.6764], Tmin=(200,'K'), Tmax=(995.7,'K')), + NASAPolynomial(coeffs=[6.61803,0.0669078,-3.67378e-05,9.76016e-09,-1.011e-12,30371,-12.6928], Tmin=(995.7,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 181, + label = "C10H11_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u1 p0 c0 {2,S} {6,S} {14,S} +5 C u0 p0 c0 {2,D} {8,S} {18,S} +6 C u0 p0 c0 {3,D} {4,S} {19,S} +7 C u0 p0 c0 {8,D} {9,S} {16,S} +8 C u0 p0 c0 {5,S} {7,D} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {15,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.59375,0.0886258,-4.09183e-05,-8.35435e-09,9.04407e-12,34546.9,39.5492], Tmin=(200,'K'), Tmax=(991.68,'K')), + NASAPolynomial(coeffs=[9.9922,0.0601492,-3.156e-05,8.01956e-09,-7.97574e-13,30954.7,-26.5915], Tmin=(991.68,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 182, + label = "C10H12_64", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {6,B} {8,B} +6 C u0 p0 c0 {3,S} {5,B} {7,B} +7 C u0 p0 c0 {6,B} {9,B} {19,S} +8 C u0 p0 c0 {5,B} {10,B} {22,S} +9 C u0 p0 c0 {7,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.47947,0.0675854,1.34893e-05,-5.59326e-08,2.34196e-11,244.078,33.5539], Tmin=(200,'K'), Tmax=(989.53,'K')), + NASAPolynomial(coeffs=[4.60765,0.0728716,-3.98372e-05,1.05231e-08,-1.0831e-12,-2424.07,-3.14367], Tmin=(989.53,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 183, + label = "C10H12_65", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {6,B} {7,B} +6 C u0 p0 c0 {4,S} {5,B} {8,B} +7 C u0 p0 c0 {5,B} {10,B} {21,S} +8 C u0 p0 c0 {6,B} {9,B} {22,S} +9 C u0 p0 c0 {8,B} {10,B} {19,S} +10 C u0 p0 c0 {7,B} {9,B} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.15539,0.0622359,2.49327e-05,-6.46716e-08,2.56567e-11,-250.351,31.4017], Tmin=(200,'K'), Tmax=(998.21,'K')), + NASAPolynomial(coeffs=[3.18917,0.0758752,-4.22193e-05,1.13365e-08,-1.18327e-12,-2664.6,2.70125], Tmin=(998.21,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 184, + label = "C10H13_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {4,S} {8,D} +7 C u1 p0 c0 {2,S} {9,S} {20,S} +8 C u0 p0 c0 {6,D} {10,S} {21,S} +9 C u0 p0 c0 {7,S} {10,D} {23,S} +10 C u0 p0 c0 {8,S} {9,D} {22,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.97026,0.0743571,7.09699e-06,-5.32976e-08,2.31376e-11,15959.2,37.1417], Tmin=(200,'K'), Tmax=(987.99,'K')), + NASAPolynomial(coeffs=[5.6217,0.0746705,-4.05206e-05,1.06435e-08,-1.09118e-12,12943.6,-7.06279], Tmin=(987.99,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 185, + label = "C10H13_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {5,S} {8,D} +7 C u1 p0 c0 {1,S} {9,S} {20,S} +8 C u0 p0 c0 {6,D} {10,S} {23,S} +9 C u0 p0 c0 {7,S} {10,D} {21,S} +10 C u0 p0 c0 {8,S} {9,D} {22,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.58176,0.0678497,2.11733e-05,-6.42834e-08,2.60455e-11,13613,34.3154], Tmin=(200,'K'), Tmax=(996.62,'K')), + NASAPolynomial(coeffs=[4.01028,0.0779871,-4.3122e-05,1.15278e-08,-1.19989e-12,10880.3,-0.761829], Tmin=(996.62,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 186, + label = "C10H14_88", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {5,S} {7,D} {22,S} +10 C u0 p0 c0 {5,S} {8,D} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.44459,0.0836013,-9.92456e-06,-3.9167e-08,1.90457e-11,14388.4,39.6137], Tmin=(200,'K'), Tmax=(974.13,'K')), + NASAPolynomial(coeffs=[6.13265,0.0757298,-3.99161e-05,1.0179e-08,-1.01495e-12,11419.7,-8.202], Tmin=(974.13,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 187, + label = "C10H14_89", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {5,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {10,S} {23,S} +10 C u0 p0 c0 {8,D} {9,S} {24,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.46793,0.0837225,-9.77807e-06,-3.95351e-08,1.91997e-11,14887.3,39.7223], Tmin=(200,'K'), Tmax=(975.25,'K')), + NASAPolynomial(coeffs=[6.28158,0.0755606,-3.98661e-05,1.01816e-08,-1.01697e-12,11862.2,-9.02935], Tmin=(975.25,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 188, + label = "C10H14_90", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {5,S} {7,D} {22,S} +10 C u0 p0 c0 {5,S} {8,D} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.21742,0.078849,1.95249e-06,-4.97669e-08,2.22791e-11,13570.2,37.9464], Tmin=(200,'K'), Tmax=(978.05,'K')), + NASAPolynomial(coeffs=[5.35813,0.0774623,-4.131e-05,1.06605e-08,-1.07501e-12,10672.9,-5.66955], Tmin=(978.05,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 189, + label = "C10H14_91", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {5,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {10,S} {23,S} +10 C u0 p0 c0 {8,D} {9,S} {24,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.23214,0.0786571,3.02985e-06,-5.10118e-08,2.26928e-11,13926.1,37.6983], Tmin=(200,'K'), Tmax=(980.79,'K')), + NASAPolynomial(coeffs=[5.54122,0.0773137,-4.13461e-05,1.07115e-08,-1.0848e-12,10941.1,-7.09681], Tmin=(980.79,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 190, + label = "C10H14_92", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {9,S} {10,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {6,S} {7,D} {22,S} +10 C u0 p0 c0 {6,S} {8,D} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.76368,0.0704834,2.12012e-05,-6.56202e-08,2.66938e-11,6185.1,35.4945], Tmin=(200,'K'), Tmax=(991.1,'K')), + NASAPolynomial(coeffs=[3.70681,0.0810902,-4.43206e-05,1.17286e-08,-1.21062e-12,3495.45,1.05291], Tmin=(991.1,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 191, + label = "C10H14_93", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {8,S} {19,S} {20,S} +7 C u0 p0 c0 {1,S} {9,D} {21,S} +8 C u0 p0 c0 {6,S} {10,D} {22,S} +9 C u0 p0 c0 {7,D} {10,S} {23,S} +10 C u0 p0 c0 {8,D} {9,S} {24,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.77866,0.0705725,2.13376e-05,-6.59141e-08,2.68044e-11,5965.19,35.0375], Tmin=(200,'K'), Tmax=(992.32,'K')), + NASAPolynomial(coeffs=[3.83009,0.0809976,-4.43549e-05,1.17665e-08,-1.21758e-12,3225.63,-0.173237], Tmin=(992.32,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 192, + label = "C10H6_3", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,T} +8 C u0 p0 c0 {2,S} {10,T} +9 C u0 p0 c0 {7,T} {15,S} +10 C u0 p0 c0 {8,T} {16,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.09803,0.0884509,-8.14488e-05,3.83127e-08,-7.20209e-12,64468.4,33.6362], Tmin=(200,'K'), Tmax=(1258.27,'K')), + NASAPolynomial(coeffs=[15.0386,0.0339734,-1.65046e-05,3.90302e-09,-3.65305e-13,60156,-52.975], Tmin=(1258.27,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 193, + label = "C10H6_4", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,S} {8,D} {9,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {2,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 C u0 p0 c0 {3,D} {15,S} {16,S} +9 C u0 p0 c0 {3,S} {10,T} +10 C u0 p0 c0 {2,S} {9,T} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.3602,0.0709901,-3.57495e-05,-4.97025e-09,6.94917e-12,81659.1,31.4703], Tmin=(200,'K'), Tmax=(1001.77,'K')), + NASAPolynomial(coeffs=[10.3717,0.0434654,-2.34645e-05,6.10617e-09,-6.19564e-13,78339.2,-29.9887], Tmin=(1001.77,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 194, + label = "C10H6_5", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {5,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {1,S} {8,D} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {3,B} {6,B} {13,S} +8 C u0 p0 c0 {5,D} {10,S} {16,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {8,S} {9,T} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.868763,0.060845,-1.0675e-05,-2.73572e-08,1.38038e-11,60159.5,28.9232], Tmin=(200,'K'), Tmax=(1006.87,'K')), + NASAPolynomial(coeffs=[8.82624,0.0468093,-2.62342e-05,7.09178e-09,-7.45244e-13,56966.3,-24.0779], Tmin=(1006.87,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 195, + label = "C10H6_6", + molecule = +""" +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {8,D} +3 C u0 p0 c0 {1,D} {2,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {10,S} {14,S} +8 C u0 p0 c0 {2,D} {15,S} {16,S} +9 C u0 p0 c0 {3,S} {10,T} +10 C u0 p0 c0 {7,S} {9,T} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.28222,0.068319,-2.77995e-05,-1.29011e-08,9.56986e-12,72048.8,30.7369], Tmin=(200,'K'), Tmax=(1002.83,'K')), + NASAPolynomial(coeffs=[10.3252,0.0439068,-2.40214e-05,6.35026e-09,-6.54777e-13,68620.2,-30.7821], Tmin=(1002.83,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 196, + label = "C10H6_7", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {10,D} {15,S} +8 C u0 p0 c0 {2,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {10,D} +10 C u0 p0 c0 {7,D} {9,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.888124,0.0612048,-1.1442e-05,-2.6727e-08,1.36239e-11,61767.4,28.9432], Tmin=(200,'K'), Tmax=(1006.26,'K')), + NASAPolynomial(coeffs=[8.862,0.0467735,-2.61927e-05,7.07061e-09,-7.41824e-13,58573.5,-24.2761], Tmin=(1006.26,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 197, + label = "C10H7_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {3,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 C u1 p0 c0 {8,B} {9,B} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.799466,0.0584404,2.44476e-06,-4.00096e-08,1.76498e-11,46039.9,29.3838], Tmin=(200,'K'), Tmax=(1013.96,'K')), + NASAPolynomial(coeffs=[7.60704,0.0528932,-3.02024e-05,8.316e-09,-8.87921e-13,42915.5,-18.2897], Tmin=(1013.96,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 198, + label = "C10H7_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {8,B} {12,S} +4 C u0 p0 c0 {1,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {5,B} {6,B} {15,S} +8 C u0 p0 c0 {3,B} {9,B} {11,S} +9 C u0 p0 c0 {8,B} {10,B} {17,S} +10 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.774659,0.0580717,3.19858e-06,-4.05981e-08,1.78114e-11,46188.5,29.3421], Tmin=(200,'K'), Tmax=(1014.08,'K')), + NASAPolynomial(coeffs=[7.50909,0.0530721,-3.03428e-05,8.36451e-09,-8.93968e-13,43085.4,-17.7542], Tmin=(1014.08,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 199, + label = "C10H7_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,B} {5,S} {6,B} +2 C u0 p0 c0 {3,S} {4,S} {9,D} +3 C u0 p0 c0 {1,B} {2,S} {10,B} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {12,S} +6 C u0 p0 c0 {1,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {10,B} {15,S} +9 C u0 p0 c0 {2,D} {16,S} {17,S} +10 C u1 p0 c0 {3,B} {8,B} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.20882,0.0651664,-1.2189e-05,-2.84112e-08,1.44922e-11,56864.8,31.309], Tmin=(200,'K'), Tmax=(1006.83,'K')), + NASAPolynomial(coeffs=[9.29022,0.0494713,-2.75659e-05,7.43512e-09,-7.81259e-13,53432,-25.9627], Tmin=(1006.83,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 200, + label = "C10H7_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {1,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 C u0 p0 c0 {2,S} {10,D} {15,S} +9 C u0 p0 c0 {3,D} {16,S} {17,S} +10 C u1 p0 c0 {3,S} {8,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.19649,0.0651842,-1.26366e-05,-2.784e-08,1.42985e-11,59890.1,31.3545], Tmin=(200,'K'), Tmax=(1005.18,'K')), + NASAPolynomial(coeffs=[9.17829,0.049529,-2.7522e-05,7.39936e-09,-7.75025e-13,56509.6,-25.1921], Tmin=(1005.18,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 201, + label = "C10H7_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u1 p0 c0 {7,D} {16,S} +10 C u0 p0 c0 {8,T} {17,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.20499,0.0883391,-7.18611e-05,2.71119e-08,-3.28545e-12,73478.6,36.1124], Tmin=(200,'K'), Tmax=(1056.54,'K')), + NASAPolynomial(coeffs=[13.2192,0.0412699,-2.11151e-05,5.23777e-09,-5.10338e-13,69587.2,-42.1403], Tmin=(1056.54,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 202, + label = "C10H7_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {6,B} +2 C u0 p0 c0 {1,B} {4,S} {5,B} +3 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {2,S} {7,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {1,B} {9,B} {16,S} +7 C u0 p0 c0 {3,S} {4,D} {11,S} +8 C u0 p0 c0 {5,B} {9,B} {14,S} +9 C u0 p0 c0 {6,B} {8,B} {15,S} +10 C u1 p0 c0 {3,D} {17,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.32004,0.0667831,-1.52774e-05,-2.61706e-08,1.39091e-11,56546.2,31.6181], Tmin=(200,'K'), Tmax=(1007.45,'K')), + NASAPolynomial(coeffs=[9.82124,0.0486123,-2.70308e-05,7.28779e-09,-7.66299e-13,52978.7,-28.7795], Tmin=(1007.45,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 203, + label = "C10H8_10", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,D} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 C u0 p0 c0 {1,D} {3,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {12,S} +7 C u0 p0 c0 {2,S} {9,D} {15,S} +8 C u0 p0 c0 {6,D} {9,S} {13,S} +9 C u0 p0 c0 {7,D} {8,S} {14,S} +10 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.41333,0.0678879,-1.17148e-05,-3.03423e-08,1.53111e-11,37146.2,32.1064], Tmin=(200,'K'), Tmax=(1003.42,'K')), + NASAPolynomial(coeffs=[9.11432,0.052702,-2.90483e-05,7.77284e-09,-8.12231e-13,33685.3,-25.4375], Tmin=(1003.42,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 204, + label = "C10H8_11", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.66952,0.0754157,-3.61741e-05,-6.54169e-09,7.71844e-12,43636.2,32.9132], Tmin=(200,'K'), Tmax=(995.24,'K')), + NASAPolynomial(coeffs=[10.1331,0.0480879,-2.52935e-05,6.47138e-09,-6.50054e-13,40291,-28.9747], Tmin=(995.24,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 205, + label = "C10H8_12", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,S} {7,B} +2 C u0 p0 c0 {1,B} {5,S} {6,B} +3 C u0 p0 c0 {1,S} {4,S} {10,D} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 C u0 p0 c0 {2,B} {8,B} {13,S} +7 C u0 p0 c0 {1,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {14,S} +9 C u0 p0 c0 {7,B} {8,B} {15,S} +10 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.19171,0.0641814,-3.64408e-06,-3.67985e-08,1.70948e-11,26380.5,30.5696], Tmin=(200,'K'), Tmax=(1006.77,'K')), + NASAPolynomial(coeffs=[8.23566,0.0544159,-3.03506e-05,8.20537e-09,-8.64439e-13,23078.9,-21.9451], Tmin=(1006.77,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 206, + label = "C10H8_13", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {8,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {4,D} {8,S} {11,S} +8 C u0 p0 c0 {3,D} {7,S} {12,S} +9 C u0 p0 c0 {5,D} {10,S} {16,S} +10 C u0 p0 c0 {6,D} {9,S} {17,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.46836,0.0680428,-1.07327e-05,-3.18363e-08,1.58389e-11,43272.4,31.3635], Tmin=(200,'K'), Tmax=(1008.99,'K')), + NASAPolynomial(coeffs=[9.57628,0.0523286,-2.91022e-05,7.87332e-09,-8.31661e-13,39614.7,-29.1001], Tmin=(1008.99,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 207, + label = "C10H8_14", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {7,B} {16,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.96581,0.0816316,-4.86539e-05,4.5279e-09,4.15016e-12,43602.8,36.3489], Tmin=(200,'K'), Tmax=(1004.7,'K')), + NASAPolynomial(coeffs=[10.7415,0.0485434,-2.5386e-05,6.42849e-09,-6.3745e-13,40165.9,-29.4126], Tmin=(1004.7,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 208, + label = "C10H8_15", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {9,D} {16,S} +8 C u0 p0 c0 {10,D} {17,S} {18,S} +9 C u0 p0 c0 {7,D} {10,D} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.88626,0.0806514,-4.67854e-05,3.28066e-09,4.43628e-12,47122.2,35.4777], Tmin=(200,'K'), Tmax=(1003.95,'K')), + NASAPolynomial(coeffs=[10.2906,0.0494118,-2.59225e-05,6.56718e-09,-6.50311e-13,43806.5,-27.653], Tmin=(1003.95,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 209, + label = "C10H8_16", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,D} +2 C u0 p0 c0 {1,S} {4,S} {10,D} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 C u0 p0 c0 {9,D} {15,S} {16,S} +8 C u0 p0 c0 {10,D} {17,S} {18,S} +9 C u0 p0 c0 {1,D} {7,D} +10 C u0 p0 c0 {2,D} {8,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.16452,0.0887226,-6.81584e-05,2.40632e-08,-2.56097e-12,62840.7,35.5142], Tmin=(200,'K'), Tmax=(1060.07,'K')), + NASAPolynomial(coeffs=[11.9788,0.0463192,-2.36714e-05,5.84231e-09,-5.64771e-13,59226.1,-36.4498], Tmin=(1060.07,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 210, + label = "C10H8_17", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {8,D} {9,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {2,D} {16,S} {17,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.0637,0.0820538,-4.79832e-05,2.77545e-09,4.96906e-12,44091.1,35.5026], Tmin=(200,'K'), Tmax=(1002.5,'K')), + NASAPolynomial(coeffs=[11.3267,0.0476258,-2.48992e-05,6.33025e-09,-6.32108e-13,40451.6,-33.8937], Tmin=(1002.5,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 211, + label = "C10H8_18", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {9,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {8,D} {10,S} {16,S} +8 C u0 p0 c0 {7,D} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {7,S} {9,T} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.78567,0.0792609,-4.4447e-05,1.70653e-09,4.83127e-12,42916,36.2461], Tmin=(200,'K'), Tmax=(1002.15,'K')), + NASAPolynomial(coeffs=[9.86103,0.0499189,-2.61904e-05,6.63261e-09,-6.5618e-13,39720.8,-24.263], Tmin=(1002.15,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 212, + label = "C10H8_7", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {8,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {14,S} +5 C u0 p0 c0 {2,B} {10,B} {17,S} +6 C u0 p0 c0 {2,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {11,S} +8 C u0 p0 c0 {3,B} {7,B} {12,S} +9 C u0 p0 c0 {4,B} {10,B} {15,S} +10 C u0 p0 c0 {5,B} {9,B} {16,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.740238,0.0570314,1.14171e-05,-4.83123e-08,2.00982e-11,15300.9,27.1224], Tmin=(200,'K'), Tmax=(1015.3,'K')), + NASAPolynomial(coeffs=[6.24886,0.0584511,-3.34575e-05,9.24135e-09,-9.8955e-13,12389.3,-14.0516], Tmin=(1015.3,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 213, + label = "C10H8_8", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {8,S} {13,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,D} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {8,D} {10,S} {11,S} +8 C u0 p0 c0 {3,S} {7,D} {12,S} +9 C u0 p0 c0 {4,D} {5,S} {15,S} +10 C u0 p0 c0 {6,D} {7,S} {18,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.01669,0.0613202,2.62311e-06,-4.17291e-08,1.84172e-11,32719.9,29.8061], Tmin=(200,'K'), Tmax=(1010.12,'K')), + NASAPolynomial(coeffs=[7.46679,0.0560484,-3.16063e-05,8.61986e-09,-9.13947e-13,29561.2,-18.3594], Tmin=(1010.12,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 214, + label = "C10H8_9", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u1 p0 c0 {1,S} {15,S} {16,S} +8 C u1 p0 c0 {10,S} {17,S} {18,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {8,S} {9,T} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.31542,0.0950594,-8.37722e-05,3.82617e-08,-7.0685e-12,65178.4,37.0208], Tmin=(200,'K'), Tmax=(1259.95,'K')), + NASAPolynomial(coeffs=[14.3063,0.0422886,-2.09456e-05,5.01786e-09,-4.72069e-13,60990,-47.0095], Tmin=(1259.95,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 215, + label = "C10H9_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 C u1 p0 c0 {2,S} {5,S} {15,S} +7 C u0 p0 c0 {4,B} {10,B} {19,S} +8 C u0 p0 c0 {5,B} {9,B} {16,S} +9 C u0 p0 c0 {8,B} {10,B} {17,S} +10 C u0 p0 c0 {7,B} {9,B} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.27008,0.0636711,6.62249e-06,-4.76946e-08,2.05007e-11,36035.4,32.4233], Tmin=(200,'K'), Tmax=(1017.57,'K')), + NASAPolynomial(coeffs=[7.72279,0.0598312,-3.41664e-05,9.46009e-09,-1.01783e-12,32573.8,-19.1347], Tmin=(1017.57,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 216, + label = "C10H9_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 C u0 p0 c0 {4,D} {9,S} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u1 p0 c0 {7,S} {8,S} {14,S} +10 C u0 p0 c0 {6,D} {18,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.4716,0.0874739,-5.11627e-05,2.85657e-09,5.35474e-12,63367.9,38.6483], Tmin=(200,'K'), Tmax=(1002.75,'K')), + NASAPolynomial(coeffs=[11.898,0.0505618,-2.64754e-05,6.74047e-09,-6.73915e-13,59460,-35.8324], Tmin=(1002.75,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 217, + label = "C10H9_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {10,D} {17,S} +8 C u0 p0 c0 {9,D} {10,S} {16,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 C u1 p0 c0 {7,D} {8,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.01165,0.0815201,-4.07881e-05,-3.9454e-09,6.95261e-12,51824,38.9075], Tmin=(200,'K'), Tmax=(996.55,'K')), + NASAPolynomial(coeffs=[9.58179,0.0542169,-2.86379e-05,7.29082e-09,-7.24005e-13,48558.4,-21.7753], Tmin=(996.55,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 218, + label = "C10H9_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.31854,0.0870289,-5.3504e-05,7.01845e-09,3.59859e-12,50033.4,38.4473], Tmin=(200,'K'), Tmax=(1006.79,'K')), + NASAPolynomial(coeffs=[11.1198,0.0513358,-2.66931e-05,6.72481e-09,-6.63972e-13,46430.5,-30.9307], Tmin=(1006.79,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 219, + label = "C10H9_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.30645,0.0889164,-5.98512e-05,1.41649e-08,9.58084e-13,48363.2,38.0364], Tmin=(200,'K'), Tmax=(1024.93,'K')), + NASAPolynomial(coeffs=[11.0994,0.0514101,-2.6639e-05,6.66283e-09,-6.51477e-13,44837.2,-30.7645], Tmin=(1024.93,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 220, + label = "C10H9_15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,B} {5,S} {7,B} +5 C u0 p0 c0 {3,D} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {4,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 C u1 p0 c0 {3,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.56956,0.0694933,-7.66865e-06,-3.56323e-08,1.7146e-11,28293,32.7969], Tmin=(200,'K'), Tmax=(1002.58,'K')), + NASAPolynomial(coeffs=[8.67134,0.0570158,-3.14625e-05,8.42476e-09,-8.80583e-13,24813.2,-23.7494], Tmin=(1002.58,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 221, + label = "C10H9_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {13,S} +5 C u0 p0 c0 {1,S} {3,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u1 p0 c0 {9,S} {10,S} {15,S} +9 C u0 p0 c0 {6,D} {8,S} {16,S} +10 C u0 p0 c0 {7,D} {8,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.46074,0.0676071,-3.25053e-06,-3.92599e-08,1.81561e-11,37775,32.3326], Tmin=(200,'K'), Tmax=(1004.72,'K')), + NASAPolynomial(coeffs=[8.18588,0.0581444,-3.23335e-05,8.70933e-09,-9.14215e-13,34375.7,-21.5219], Tmin=(1004.72,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 222, + label = "C10H9_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u1 p0 c0 {1,S} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.58303,0.0943797,-7.30227e-05,2.59156e-08,-2.73442e-12,56717.7,39.7377], Tmin=(200,'K'), Tmax=(1053.29,'K')), + NASAPolynomial(coeffs=[12.7022,0.0483313,-2.4533e-05,6.04044e-09,-5.8417e-13,52832.2,-37.9578], Tmin=(1053.29,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 223, + label = "C10H9_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {10,D} +5 C u0 p0 c0 {1,S} {3,D} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {4,S} {9,D} {19,S} +8 C u0 p0 c0 {6,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {18,S} +10 C u1 p0 c0 {2,S} {4,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.33017,0.0663793,-2.26739e-06,-3.91605e-08,1.79896e-11,54162.5,32.1582], Tmin=(200,'K'), Tmax=(998.39,'K')), + NASAPolynomial(coeffs=[7.35664,0.0590778,-3.26169e-05,8.69615e-09,-9.02766e-13,51057.3,-16.601], Tmin=(998.39,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 224, + label = "C10H9_19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {15,S} +5 C u0 p0 c0 {1,S} {10,D} {16,S} +6 C u1 p0 c0 {3,S} {8,S} {13,S} +7 C u0 p0 c0 {2,S} {8,D} {14,S} +8 C u0 p0 c0 {6,S} {7,D} {17,S} +9 C u0 p0 c0 {4,D} {10,S} {18,S} +10 C u0 p0 c0 {5,D} {9,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.71439,0.0700523,-5.49004e-06,-3.91252e-08,1.83755e-11,51775.5,35.3836], Tmin=(200,'K'), Tmax=(1016.33,'K')), + NASAPolynomial(coeffs=[9.86908,0.0561344,-3.16926e-05,8.72433e-09,-9.36904e-13,47785.3,-28.7348], Tmin=(1016.33,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 225, + label = "C10H9_20", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {6,S} {7,B} +5 C u0 p0 c0 {2,D} {6,S} {15,S} +6 C u1 p0 c0 {4,S} {5,S} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {3,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.55688,0.070295,-1.11808e-05,-3.18266e-08,1.59099e-11,25648.2,34.2475], Tmin=(200,'K'), Tmax=(995.41,'K')), + NASAPolynomial(coeffs=[8.29331,0.0571359,-3.11688e-05,8.22753e-09,-8.47363e-13,22378.1,-19.8043], Tmin=(995.41,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 226, + label = "C10H9_21", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {8,S} {10,D} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 C u1 p0 c0 {2,D} {19,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.13187,0.0817102,-3.88515e-05,-7.32779e-09,8.39374e-12,53574.7,37.3351], Tmin=(200,'K'), Tmax=(995.26,'K')), + NASAPolynomial(coeffs=[10.4004,0.0529187,-2.7977e-05,7.17032e-09,-7.19554e-13,50011.6,-28.4348], Tmin=(995.26,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 227, + label = "C10H9_22", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,B} {7,B} +6 C u0 p0 c0 {3,S} {5,B} {8,B} +7 C u0 p0 c0 {5,B} {10,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {19,S} +9 C u0 p0 c0 {8,B} {10,B} {16,S} +10 C u0 p0 c0 {7,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.11243,0.0617779,9.59942e-06,-4.94182e-08,2.08694e-11,47401.7,31.5886], Tmin=(200,'K'), Tmax=(1013.73,'K')), + NASAPolynomial(coeffs=[6.77243,0.0612529,-3.48831e-05,9.59925e-09,-1.02533e-12,44231.5,-14.3106], Tmin=(1013.73,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 228, + label = "C10H9_23", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {13,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 C u1 p0 c0 {4,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.64358,0.0707662,-1.0475e-05,-3.33341e-08,1.64945e-11,31213.9,32.9345], Tmin=(200,'K'), Tmax=(1001.48,'K')), + NASAPolynomial(coeffs=[8.93179,0.0565221,-3.10707e-05,8.28841e-09,-8.63484e-13,27691.8,-25.1103], Tmin=(1001.48,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 229, + label = "C10H9_24", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {4,B} {5,S} {7,B} +4 C u0 p0 c0 {3,B} {6,S} {8,B} +5 C u1 p0 c0 {2,S} {3,S} {14,S} +6 C u0 p0 c0 {2,D} {4,S} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.63825,0.0717632,-1.45503e-05,-2.89857e-08,1.50802e-11,26848.4,35.0191], Tmin=(200,'K'), Tmax=(994.5,'K')), + NASAPolynomial(coeffs=[8.59318,0.0565474,-3.072e-05,8.07772e-09,-8.29176e-13,23530.8,-20.7336], Tmin=(994.5,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 230, + label = "C10H9_25", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u1 p0 c0 {1,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,D} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {9,D} {14,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {7,D} {15,S} +10 C u0 p0 c0 {6,D} {8,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.34568,0.0653984,2.27492e-06,-4.39775e-08,1.94873e-11,37224.3,31.9046], Tmin=(200,'K'), Tmax=(1009.74,'K')), + NASAPolynomial(coeffs=[7.78638,0.0593237,-3.3417e-05,9.11046e-09,-9.66156e-13,33845.6,-19.8394], Tmin=(1009.74,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 231, + label = "C10H9_26", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,D} {8,S} {18,S} +6 C u1 p0 c0 {3,S} {9,S} {14,S} +7 C u0 p0 c0 {3,D} {10,S} {17,S} +8 C u0 p0 c0 {4,D} {5,S} {19,S} +9 C u0 p0 c0 {6,S} {10,D} {15,S} +10 C u0 p0 c0 {7,S} {9,D} {16,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.73217,0.0714932,-1.06567e-05,-3.39475e-08,1.67926e-11,40242.5,35.3158], Tmin=(200,'K'), Tmax=(1006.09,'K')), + NASAPolynomial(coeffs=[9.51422,0.0559526,-3.09811e-05,8.3406e-09,-8.76929e-13,36503,-26.3474], Tmin=(1006.09,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 232, + label = "C10H9_27", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {10,S} +2 C u0 p0 c0 {1,B} {4,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {16,S} +4 C u0 p0 c0 {2,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {3,B} {5,B} {15,S} +7 C u0 p0 c0 {8,S} {9,D} {11,S} +8 C u0 p0 c0 {7,S} {10,D} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 C u1 p0 c0 {1,S} {8,D} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.12953,0.0833982,-4.48306e-05,-6.69436e-10,6.00122e-12,48825.2,38.4073], Tmin=(200,'K'), Tmax=(999.21,'K')), + NASAPolynomial(coeffs=[10.1781,0.0531355,-2.79333e-05,7.09343e-09,-7.03912e-13,45416.7,-25.7083], Tmin=(999.21,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 233, + label = "C10H9_28", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {4,S} {10,D} {19,S} +10 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.1213,0.0628844,5.24143e-06,-4.50845e-08,1.95946e-11,43267.3,31.2836], Tmin=(200,'K'), Tmax=(1002.61,'K')), + NASAPolynomial(coeffs=[6.54861,0.0606442,-3.3836e-05,9.11186e-09,-9.54104e-13,40304,-12.8476], Tmin=(1002.61,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 234, + label = "C10H9_29", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {10,D} {15,S} +8 C u1 p0 c0 {2,S} {16,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u0 p0 c0 {7,D} {9,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.00388,0.0795701,-3.6803e-05,-8.52456e-09,8.71646e-12,47433.5,34.8988], Tmin=(200,'K'), Tmax=(994.76,'K')), + NASAPolynomial(coeffs=[10.445,0.051292,-2.70044e-05,6.91861e-09,-6.96157e-13,43879.1,-30.511], Tmin=(994.76,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 235, + label = "C10H9_30", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,B} {10,B} {19,S} +6 C u0 p0 c0 {3,S} {8,D} {15,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {4,S} {6,D} {14,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {5,B} {9,B} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.22666,0.0640653,3.74604e-06,-4.44408e-08,1.9501e-11,26436.7,31.8839], Tmin=(200,'K'), Tmax=(1006.15,'K')), + NASAPolynomial(coeffs=[7.14829,0.0599327,-3.35687e-05,9.09021e-09,-9.57547e-13,23275.3,-15.9072], Tmin=(1006.15,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 236, + label = "C10H9_31", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {4,B} {7,B} +4 C u0 p0 c0 {3,B} {5,S} {6,B} +5 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {4,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.61598,0.070364,-9.72737e-06,-3.38727e-08,1.6635e-11,31497.9,33.1826], Tmin=(200,'K'), Tmax=(1001.35,'K')), + NASAPolynomial(coeffs=[8.81068,0.0566984,-3.11777e-05,8.31811e-09,-8.66579e-13,28006.8,-24.1397], Tmin=(1001.35,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 237, + label = "C10H9_32", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u1 p0 c0 {1,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 C u0 p0 c0 {2,D} {8,S} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {14,S} +8 C u0 p0 c0 {4,D} {6,S} {19,S} +9 C u0 p0 c0 {7,D} {10,S} {15,S} +10 C u0 p0 c0 {5,D} {9,S} {16,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.46746,0.0673963,-2.22567e-06,-4.03818e-08,1.85112e-11,40738.4,33.2581], Tmin=(200,'K'), Tmax=(1007.57,'K')), + NASAPolynomial(coeffs=[8.33436,0.0580963,-3.24659e-05,8.79644e-09,-9.28644e-13,37260.1,-21.5631], Tmin=(1007.57,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 238, + label = "C10H9_33", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {1,S} {9,D} {15,S} +6 C u1 p0 c0 {3,S} {8,S} {13,S} +7 C u0 p0 c0 {2,S} {10,D} {16,S} +8 C u0 p0 c0 {4,D} {6,S} {17,S} +9 C u0 p0 c0 {5,D} {10,S} {18,S} +10 C u0 p0 c0 {7,D} {9,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.63458,0.0693938,-5.30495e-06,-3.86128e-08,1.81317e-11,48332.2,34.4557], Tmin=(200,'K'), Tmax=(1011.8,'K')), + NASAPolynomial(coeffs=[9.30427,0.0566958,-3.17659e-05,8.66033e-09,-9.21219e-13,44555,-26.1731], Tmin=(1011.8,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 239, + label = "C10H9_34", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {18,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {16,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 C u1 p0 c0 {1,S} {9,S} {13,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.29887,0.0877399,-5.62895e-05,1.03087e-08,2.36006e-12,49457.9,39.6355], Tmin=(200,'K'), Tmax=(1013.81,'K')), + NASAPolynomial(coeffs=[11.0223,0.0514668,-2.67165e-05,6.70664e-09,-6.58907e-13,45920,-28.9417], Tmin=(1013.81,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 240, + label = "C10H9_35", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 C u0 p0 c0 {3,D} {10,S} {17,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {5,D} {8,S} {19,S} +10 C u0 p0 c0 {6,D} {7,S} {16,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.69478,0.0705552,-8.26009e-06,-3.60892e-08,1.74198e-11,44556.4,33.9004], Tmin=(200,'K'), Tmax=(1009.41,'K')), + NASAPolynomial(coeffs=[9.54068,0.0559986,-3.11595e-05,8.44546e-09,-8.94261e-13,40761.6,-27.9714], Tmin=(1009.41,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 241, + label = "C10H9_36", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,B} {8,B} +5 C u0 p0 c0 {3,S} {4,B} {7,B} +6 C u1 p0 c0 {1,S} {2,S} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.21964,0.0631963,7.28015e-06,-4.80047e-08,2.0566e-11,47276.7,32.5503], Tmin=(200,'K'), Tmax=(1014.46,'K')), + NASAPolynomial(coeffs=[7.32778,0.060451,-3.44342e-05,9.48923e-09,-1.01558e-12,43949.6,-16.66], Tmin=(1014.46,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 242, + label = "C10H9_37", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,S} {8,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u1 p0 c0 {1,S} {2,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {2,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.24846,0.0644711,2.92922e-06,-4.38522e-08,1.93641e-11,28762.8,31.6219], Tmin=(200,'K'), Tmax=(1004.89,'K')), + NASAPolynomial(coeffs=[7.22265,0.0597969,-3.34494e-05,9.04524e-09,-9.51616e-13,25593.7,-16.5845], Tmin=(1004.89,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 243, + label = "C10H9_38", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {10,B} +2 C u0 p0 c0 {1,S} {4,D} {13,S} +3 C u0 p0 c0 {1,B} {5,B} {16,S} +4 C u0 p0 c0 {2,D} {7,S} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {8,B} {14,S} +7 C u0 p0 c0 {4,S} {9,D} {11,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 C u1 p0 c0 {1,B} {8,B} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.93677,0.0791888,-3.43708e-05,-1.03097e-08,9.10827e-12,53728.5,36.8341], Tmin=(200,'K'), Tmax=(992.03,'K')), + NASAPolynomial(coeffs=[9.36769,0.0546203,-2.89942e-05,7.429e-09,-7.4295e-13,50451.7,-22.8242], Tmin=(992.03,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 244, + label = "C10H9_39", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 C u1 p0 c0 {1,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.86786,0.0751031,-2.09459e-05,-2.42806e-08,1.38221e-11,38578.4,35.3653], Tmin=(200,'K'), Tmax=(996.99,'K')), + NASAPolynomial(coeffs=[9.68305,0.0548387,-2.96938e-05,7.8055e-09,-8.02557e-13,34979,-26.8264], Tmin=(996.99,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 245, + label = "C10H9_40", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u1 p0 c0 {1,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {7,D} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {15,S} +6 C u0 p0 c0 {2,B} {10,B} {19,S} +7 C u0 p0 c0 {3,S} {4,D} {14,S} +8 C u0 p0 c0 {5,B} {9,B} {16,S} +9 C u0 p0 c0 {8,B} {10,B} {17,S} +10 C u0 p0 c0 {6,B} {9,B} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.74639,0.0722652,-1.33112e-05,-3.1282e-08,1.59572e-11,48700.6,36.2521], Tmin=(200,'K'), Tmax=(1002.1,'K')), + NASAPolynomial(coeffs=[9.39571,0.0558249,-3.06661e-05,8.1811e-09,-8.52602e-13,45059.9,-24.5488], Tmin=(1002.1,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 246, + label = "C10H9_41", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {8,D} {12,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {1,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u0 p0 c0 {2,D} {9,S} {11,S} +9 C u0 p0 c0 {8,S} {10,D} {18,S} +10 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.07631,0.0813212,-3.86208e-05,-7.0075e-09,8.17082e-12,52982.1,37.7079], Tmin=(200,'K'), Tmax=(994.79,'K')), + NASAPolynomial(coeffs=[10.0163,0.0536122,-2.83761e-05,7.26114e-09,-7.26213e-13,49541.3,-25.7705], Tmin=(994.79,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 247, + label = "C10H9_42", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {2,D} {9,S} {16,S} +6 C u0 p0 c0 {3,S} {4,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {9,D} {10,S} {14,S} +9 C u0 p0 c0 {5,S} {8,D} {15,S} +10 C u0 p0 c0 {7,D} {8,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.69449,0.0716831,-1.24575e-05,-3.1706e-08,1.603e-11,37388.5,33.4174], Tmin=(200,'K'), Tmax=(1000.46,'K')), + NASAPolynomial(coeffs=[9.07218,0.0563045,-3.08838e-05,8.21578e-09,-8.53535e-13,33849.5,-25.4507], Tmin=(1000.46,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 248, + label = "C10H9_43", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 C u0 p0 c0 {5,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.85429,0.0750645,-2.1103e-05,-2.39848e-08,1.37028e-11,50991.1,35.9431], Tmin=(200,'K'), Tmax=(996.07,'K')), + NASAPolynomial(coeffs=[9.54999,0.055051,-2.97927e-05,7.81911e-09,-8.02254e-13,47440.1,-25.4516], Tmin=(996.07,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 249, + label = "C10H9_44", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,D} +4 C u0 p0 c0 {1,S} {2,D} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {19,S} +7 C u0 p0 c0 {3,S} {10,D} {17,S} +8 C u0 p0 c0 {3,D} {9,S} {18,S} +9 C u1 p0 c0 {8,S} {10,S} {15,S} +10 C u0 p0 c0 {7,D} {9,S} {16,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.80613,0.0726913,-1.32148e-05,-3.19102e-08,1.6226e-11,42278.6,35.6811], Tmin=(200,'K'), Tmax=(1005.56,'K')), + NASAPolynomial(coeffs=[9.81428,0.0553969,-3.05718e-05,8.20806e-09,-8.61281e-13,38479,-27.7178], Tmin=(1005.56,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 250, + label = "C10H9_45", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u1 p0 c0 {2,S} {9,S} {14,S} +6 C u0 p0 c0 {2,D} {10,S} {17,S} +7 C u0 p0 c0 {3,D} {8,S} {18,S} +8 C u0 p0 c0 {4,D} {7,S} {19,S} +9 C u0 p0 c0 {5,S} {10,D} {15,S} +10 C u0 p0 c0 {6,S} {9,D} {16,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.89271,0.0737119,-1.47519e-05,-3.10697e-08,1.60593e-11,48020.3,36.6824], Tmin=(200,'K'), Tmax=(1007.76,'K')), + NASAPolynomial(coeffs=[10.3255,0.0546533,-3.02007e-05,8.13633e-09,-8.57429e-13,44062.9,-29.7744], Tmin=(1007.76,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 251, + label = "C10H9_46", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {12,S} +5 C u0 p0 c0 {1,S} {3,D} {13,S} +6 C u0 p0 c0 {2,S} {8,D} {14,S} +7 C u0 p0 c0 {3,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 C u1 p0 c0 {1,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.09744,0.079201,-3.01928e-05,-1.64776e-08,1.1511e-11,49957.6,35.7043], Tmin=(200,'K'), Tmax=(996.98,'K')), + NASAPolynomial(coeffs=[10.5682,0.0532491,-2.85564e-05,7.44342e-09,-7.60169e-13,46196.4,-31.5589], Tmin=(996.98,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 252, + label = "C10H9_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {2,S} {10,D} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 C u1 p0 c0 {4,D} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.08695,0.0791947,-3.05725e-05,-1.59495e-08,1.13152e-11,60847.6,37.7267], Tmin=(200,'K'), Tmax=(996.56,'K')), + NASAPolynomial(coeffs=[10.5093,0.0532218,-2.84854e-05,7.41087e-09,-7.55569e-13,57116.2,-29.1251], Tmin=(996.56,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 253, + label = "C10H9_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {7,B} {16,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.16901,0.0834542,-4.40724e-05,-1.91257e-09,6.51955e-12,44786.7,37.3498], Tmin=(200,'K'), Tmax=(998.07,'K')), + NASAPolynomial(coeffs=[10.396,0.0528686,-2.78204e-05,7.08036e-09,-7.04808e-13,41293.8,-28.1783], Tmin=(998.07,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 254, + label = "C10H9_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {17,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 C u1 p0 c0 {3,B} {7,B} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.07837,0.0833454,-4.61086e-05,1.26423e-09,5.22963e-12,62731.5,38.3085], Tmin=(200,'K'), Tmax=(1000.87,'K')), + NASAPolynomial(coeffs=[9.97661,0.0531511,-2.78087e-05,7.0274e-09,-6.94121e-13,59417.6,-24.3601], Tmin=(1000.87,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 255, + label = "C10H9_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {2,D} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {9,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 C u1 p0 c0 {1,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.39964,0.0868969,-5.08418e-05,3.23868e-09,5.08782e-12,59976.2,38.4678], Tmin=(200,'K'), Tmax=(1002.88,'K')), + NASAPolynomial(coeffs=[11.504,0.0511208,-2.67654e-05,6.80004e-09,-6.77466e-13,56197.9,-33.5833], Tmin=(1002.88,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 256, + label = "C10H9_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,D} {16,S} +9 C u0 p0 c0 {7,D} {17,S} {18,S} +10 C u1 p0 c0 {8,D} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.23577,0.0849934,-4.79818e-05,1.74303e-09,5.32754e-12,53910.6,37.2013], Tmin=(200,'K'), Tmax=(1001.47,'K')), + NASAPolynomial(coeffs=[10.6851,0.052333,-2.74416e-05,6.96084e-09,-6.90829e-13,50372.5,-29.8969], Tmin=(1001.47,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 257, + label = "C11H10_14", + molecule = +""" +1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {6,B} {7,B} +5 C u0 p0 c0 {2,B} {9,B} {15,S} +6 C u0 p0 c0 {4,B} {9,B} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {18,S} +8 C u0 p0 c0 {3,B} {11,B} {21,S} +9 C u0 p0 c0 {5,B} {6,B} {16,S} +10 C u0 p0 c0 {7,B} {11,B} {19,S} +11 C u0 p0 c0 {8,B} {10,B} {20,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.98789,0.0753641,-6.60784e-06,-3.9783e-08,1.88818e-11,10908.6,34.5458], Tmin=(200,'K'), Tmax=(993.62,'K')), + NASAPolynomial(coeffs=[7.79262,0.0653073,-3.56831e-05,9.41947e-09,-9.69129e-13,7517.83,-19.8592], Tmin=(993.62,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 258, + label = "C11H11_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {7,S} {8,B} +5 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {3,B} {11,B} {22,S} +7 C u0 p0 c0 {4,S} {9,D} {18,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {5,S} {7,D} {17,S} +10 C u0 p0 c0 {8,B} {11,B} {20,S} +11 C u0 p0 c0 {6,B} {10,B} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.3895,0.0808362,-1.06089e-05,-3.87865e-08,1.89832e-11,22825.1,38.0428], Tmin=(200,'K'), Tmax=(992.93,'K')), + NASAPolynomial(coeffs=[8.41836,0.0677383,-3.6809e-05,9.68062e-09,-9.93753e-13,19178.2,-21.5788], Tmin=(992.93,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 259, + label = "C11H11_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,S} {8,B} +6 C u0 p0 c0 {1,S} {7,D} {17,S} +7 C u0 p0 c0 {5,S} {6,D} {18,S} +8 C u0 p0 c0 {5,B} {10,B} {19,S} +9 C u0 p0 c0 {4,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {11,B} {20,S} +11 C u0 p0 c0 {9,B} {10,B} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.43514,0.0829903,-1.71945e-05,-3.21946e-08,1.68519e-11,24305.2,38.619], Tmin=(200,'K'), Tmax=(986.34,'K')), + NASAPolynomial(coeffs=[8.13683,0.0679271,-3.658e-05,9.49432e-09,-9.60274e-13,20866.9,-19.0968], Tmin=(986.34,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 260, + label = "C11H11_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {5,B} {8,B} +4 C u0 p0 c0 {2,S} {5,S} {7,D} +5 C u0 p0 c0 {3,B} {4,S} {9,B} +6 C u1 p0 c0 {1,S} {7,S} {17,S} +7 C u0 p0 c0 {4,D} {6,S} {18,S} +8 C u0 p0 c0 {3,B} {10,B} {19,S} +9 C u0 p0 c0 {5,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {11,B} {20,S} +11 C u0 p0 c0 {9,B} {10,B} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.39551,0.0820222,-1.46997e-05,-3.45063e-08,1.75782e-11,21956.9,37.768], Tmin=(200,'K'), Tmax=(987.39,'K')), + NASAPolynomial(coeffs=[8.06994,0.0680805,-3.67479e-05,9.56708e-09,-9.70836e-13,18503.1,-19.6129], Tmin=(987.39,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 261, + label = "C11H11_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,S} {8,B} +6 C u0 p0 c0 {1,S} {3,D} {18,S} +7 C u1 p0 c0 {1,S} {5,S} {17,S} +8 C u0 p0 c0 {5,B} {10,B} {19,S} +9 C u0 p0 c0 {4,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {11,B} {20,S} +11 C u0 p0 c0 {9,B} {10,B} {21,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.45596,0.0828539,-1.62569e-05,-3.338e-08,1.7279e-11,24236.8,37.2914], Tmin=(200,'K'), Tmax=(988.32,'K')), + NASAPolynomial(coeffs=[8.37595,0.067585,-3.64454e-05,9.48771e-09,-9.63376e-13,20700.4,-21.8984], Tmin=(988.32,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 262, + label = "C11H12_37", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {5,B} {8,B} +5 C u0 p0 c0 {4,B} {7,S} {9,B} +6 C u0 p0 c0 {1,S} {7,D} {18,S} +7 C u0 p0 c0 {5,S} {6,D} {19,S} +8 C u0 p0 c0 {4,B} {11,B} {23,S} +9 C u0 p0 c0 {5,B} {10,B} {20,S} +10 C u0 p0 c0 {9,B} {11,B} {21,S} +11 C u0 p0 c0 {8,B} {10,B} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.38417,0.0807964,-5.23771e-06,-4.40369e-08,2.06322e-11,10361.7,38.3054], Tmin=(200,'K'), Tmax=(987.23,'K')), + NASAPolynomial(coeffs=[7.14425,0.0727,-3.92931e-05,1.02647e-08,-1.04612e-12,6993.51,-15.0714], Tmin=(987.23,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 263, + label = "C11H12_38", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {2,S} {6,B} {8,B} +6 C u0 p0 c0 {4,S} {5,B} {9,B} +7 C u0 p0 c0 {2,S} {4,D} {19,S} +8 C u0 p0 c0 {5,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {11,B} {21,S} +11 C u0 p0 c0 {9,B} {10,B} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.42369,0.082118,-9.10871e-06,-4.02936e-08,1.9453e-11,8975.88,37.7455], Tmin=(200,'K'), Tmax=(983.68,'K')), + NASAPolynomial(coeffs=[7.11338,0.0725217,-3.89794e-05,1.0112e-08,-1.02303e-12,5687.59,-15.2856], Tmin=(983.68,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 264, + label = "C11H12_39", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,B} {8,B} +5 C u0 p0 c0 {3,S} {6,S} {7,D} +6 C u0 p0 c0 {4,B} {5,S} {9,B} +7 C u0 p0 c0 {2,S} {5,D} {19,S} +8 C u0 p0 c0 {4,B} {10,B} {20,S} +9 C u0 p0 c0 {6,B} {11,B} {23,S} +10 C u0 p0 c0 {8,B} {11,B} {21,S} +11 C u0 p0 c0 {9,B} {10,B} {22,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.25375,0.0791485,-2.5185e-06,-4.57577e-08,2.10415e-11,7887.16,36.0404], Tmin=(200,'K'), Tmax=(984.6,'K')), + NASAPolynomial(coeffs=[6.46526,0.0736727,-3.97974e-05,1.03735e-08,-1.05399e-12,4718.69,-13.2597], Tmin=(984.6,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 265, + label = "C11H12_40", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {5,B} {8,B} +5 C u0 p0 c0 {4,B} {7,S} {9,B} +6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 C u0 p0 c0 {5,S} {6,D} {19,S} +8 C u0 p0 c0 {4,B} {11,B} {23,S} +9 C u0 p0 c0 {5,B} {10,B} {20,S} +10 C u0 p0 c0 {9,B} {11,B} {21,S} +11 C u0 p0 c0 {8,B} {10,B} {22,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.2358,0.0782058,5.05019e-07,-4.87517e-08,2.19778e-11,8486.2,36.6304], Tmin=(200,'K'), Tmax=(988.93,'K')), + NASAPolynomial(coeffs=[6.596,0.0737105,-4.00423e-05,1.05134e-08,-1.07647e-12,5212.42,-13.6], Tmin=(988.93,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 266, + label = "C11H13_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {6,B} {8,B} +6 C u0 p0 c0 {5,B} {7,S} {9,B} +7 C u1 p0 c0 {3,S} {6,S} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {24,S} +9 C u0 p0 c0 {6,B} {10,B} {21,S} +10 C u0 p0 c0 {9,B} {11,B} {22,S} +11 C u0 p0 c0 {8,B} {10,B} {23,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.71478,0.0859439,-9.8664e-06,-4.173e-08,2.02081e-11,15625.4,41.0131], Tmin=(200,'K'), Tmax=(983.03,'K')), + NASAPolynomial(coeffs=[7.23869,0.0757748,-4.06332e-05,1.0524e-08,-1.06359e-12,12202.9,-14.2906], Tmin=(983.03,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 267, + label = "C11H13_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +3 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +5 C u1 p0 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {2,S} {7,B} {8,B} +7 C u0 p0 c0 {5,S} {6,B} {9,B} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {22,S} +11 C u0 p0 c0 {9,B} {10,B} {23,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.67303,0.086246,-1.2015e-05,-3.90529e-08,1.92536e-11,14549.3,41.657], Tmin=(200,'K'), Tmax=(979.09,'K')), + NASAPolynomial(coeffs=[6.81121,0.0762434,-4.07286e-05,1.04843e-08,-1.05184e-12,11314.4,-10.9344], Tmin=(979.09,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 268, + label = "C11H13_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +5 C u1 p0 c0 {2,S} {4,S} {7,S} +6 C u0 p0 c0 {3,S} {7,B} {8,B} +7 C u0 p0 c0 {5,S} {6,B} {9,B} +8 C u0 p0 c0 {6,B} {10,B} {21,S} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {11,B} {22,S} +11 C u0 p0 c0 {9,B} {10,B} {23,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.53322,0.0835227,-5.50897e-06,-4.47518e-08,2.09858e-11,12739.3,39.3149], Tmin=(200,'K'), Tmax=(979.97,'K')), + NASAPolynomial(coeffs=[6.31184,0.0772128,-4.14539e-05,1.07246e-08,-1.08107e-12,9575.09,-10.4776], Tmin=(979.97,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 269, + label = "C11H13_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {6,B} {8,B} +6 C u0 p0 c0 {5,B} {7,S} {9,B} +7 C u1 p0 c0 {3,S} {6,S} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {24,S} +9 C u0 p0 c0 {6,B} {10,B} {21,S} +10 C u0 p0 c0 {9,B} {11,B} {22,S} +11 C u0 p0 c0 {8,B} {10,B} {23,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.54252,0.0827043,-2.36935e-06,-4.81259e-08,2.20979e-11,13679.5,38.6271], Tmin=(200,'K'), Tmax=(985.16,'K')), + NASAPolynomial(coeffs=[6.65659,0.0768715,-4.14775e-05,1.08137e-08,-1.09988e-12,10337.5,-13.3783], Tmin=(985.16,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 270, + label = "C11H14_71", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {4,S} {6,B} {8,B} +8 C u0 p0 c0 {7,B} {10,B} {22,S} +9 C u0 p0 c0 {6,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.48385,0.0816732,5.27769e-06,-5.53284e-08,2.43281e-11,-2432.9,39.2732], Tmin=(200,'K'), Tmax=(980.65,'K')), + NASAPolynomial(coeffs=[5.23387,0.0821032,-4.41897e-05,1.14827e-08,-1.16349e-12,-5480.91,-5.63269], Tmin=(980.65,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 271, + label = "C11H14_72", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {4,S} {6,B} {8,B} +8 C u0 p0 c0 {7,B} {10,B} {22,S} +9 C u0 p0 c0 {6,B} {11,B} {25,S} +10 C u0 p0 c0 {8,B} {11,B} {23,S} +11 C u0 p0 c0 {9,B} {10,B} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.32128,0.0788639,1.14765e-05,-6.03605e-08,2.57419e-11,-3693.02,37.7999], Tmin=(200,'K'), Tmax=(982.81,'K')), + NASAPolynomial(coeffs=[4.60587,0.0832937,-4.50753e-05,1.17749e-08,-1.19885e-12,-6630.18,-3.515], Tmin=(982.81,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 272, + label = "C11H15_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {12,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {2,S} {5,S} {9,D} +8 C u1 p0 c0 {2,S} {10,S} {23,S} +9 C u0 p0 c0 {7,D} {11,S} {24,S} +10 C u0 p0 c0 {8,S} {11,D} {26,S} +11 C u0 p0 c0 {9,S} {10,D} {25,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.921,0.0878387,-2.74101e-07,-5.3005e-08,2.40346e-11,14746.9,42.6796], Tmin=(200,'K'), Tmax=(979.89,'K')), + NASAPolynomial(coeffs=[5.94519,0.0844196,-4.52094e-05,1.16994e-08,-1.18175e-12,11435.9,-7.94317], Tmin=(979.89,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 273, + label = "C11H15_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} +6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +7 C u0 p0 c0 {2,S} {5,S} {9,D} +8 C u1 p0 c0 {2,S} {10,S} {23,S} +9 C u0 p0 c0 {7,D} {11,S} {24,S} +10 C u0 p0 c0 {8,S} {11,D} {26,S} +11 C u0 p0 c0 {9,S} {10,D} {25,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.74361,0.0844399,7.6718e-06,-5.97431e-08,2.59884e-11,9908.71,40.2359], Tmin=(200,'K'), Tmax=(983.65,'K')), + NASAPolynomial(coeffs=[5.36467,0.0856121,-4.61839e-05,1.20468e-08,-1.22633e-12,6661.72,-7.14477], Tmin=(983.65,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 274, + label = "C11H16_83", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {10,S} {11,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {6,S} {8,D} {25,S} +11 C u0 p0 c0 {6,S} {9,D} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.37181,0.0978593,-2.03168e-05,-3.51025e-08,1.84288e-11,11665.1,45.1422], Tmin=(200,'K'), Tmax=(971.87,'K')), + NASAPolynomial(coeffs=[6.2819,0.0860083,-4.50585e-05,1.13883e-08,-1.12359e-12,8471.96,-7.93023], Tmin=(971.87,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 275, + label = "C11H16_84", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {6,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {11,S} {26,S} +11 C u0 p0 c0 {9,D} {10,S} {27,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.38445,0.0975404,-1.88921e-05,-3.67919e-08,1.90476e-11,11959.8,44.9131], Tmin=(200,'K'), Tmax=(972.25,'K')), + NASAPolynomial(coeffs=[6.40229,0.0858845,-4.50463e-05,1.14062e-08,-1.12786e-12,8704.65,-8.98045], Tmin=(972.25,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 276, + label = "C11H16_85", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {10,S} {11,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {6,S} {8,D} {25,S} +11 C u0 p0 c0 {6,S} {9,D} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.16887,0.0927608,-6.73216e-06,-4.79917e-08,2.2611e-11,10538.4,43.4866], Tmin=(200,'K'), Tmax=(972.13,'K')), + NASAPolynomial(coeffs=[5.63238,0.0874532,-4.62316e-05,1.18003e-08,-1.17594e-12,7366.82,-6.2369], Tmin=(972.13,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 277, + label = "C11H16_86", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {6,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {11,S} {26,S} +11 C u0 p0 c0 {9,D} {10,S} {27,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.19258,0.0928191,-6.35179e-06,-4.86269e-08,2.28606e-11,10631.4,43.1219], Tmin=(200,'K'), Tmax=(973.31,'K')), + NASAPolynomial(coeffs=[5.8103,0.0872356,-4.61618e-05,1.18023e-08,-1.17854e-12,7390.87,-7.71259], Tmin=(973.31,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 278, + label = "C11H16_87", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {10,S} {11,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {6,S} {8,D} {25,S} +11 C u0 p0 c0 {6,S} {9,D} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.93477,0.0880778,4.37066e-06,-5.7688e-08,2.55417e-11,1537.16,41.7597], Tmin=(200,'K'), Tmax=(975.01,'K')), + NASAPolynomial(coeffs=[4.87113,0.0888693,-4.73313e-05,1.2182e-08,-1.22424e-12,-1544.8,-3.70059], Tmin=(975.01,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 279, + label = "C11H16_88", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {9,S} {19,S} {20,S} +7 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {6,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {11,S} {26,S} +11 C u0 p0 c0 {9,D} {10,S} {27,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.97588,0.088462,4.05517e-06,-5.77481e-08,2.56183e-11,1785.64,41.4869], Tmin=(200,'K'), Tmax=(976.38,'K')), + NASAPolynomial(coeffs=[5.13196,0.0885364,-4.72029e-05,1.21715e-08,-1.22592e-12,-1384.43,-5.56095], Tmin=(976.38,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 280, + label = "C11H16_89", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {10,S} {11,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {7,S} {8,D} {25,S} +11 C u0 p0 c0 {7,S} {9,D} {26,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.57059,0.0812181,2.04129e-05,-7.11275e-08,2.93641e-11,597.442,38.1099], Tmin=(200,'K'), Tmax=(983.71,'K')), + NASAPolynomial(coeffs=[3.56861,0.0917118,-4.96543e-05,1.29981e-08,-1.32731e-12,-2325.98,-0.127275], Tmin=(983.71,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 281, + label = "C11H16_90", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {9,S} {22,S} {23,S} +8 C u0 p0 c0 {1,S} {10,D} {24,S} +9 C u0 p0 c0 {7,S} {11,D} {25,S} +10 C u0 p0 c0 {8,D} {11,S} {26,S} +11 C u0 p0 c0 {9,D} {10,S} {27,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.59649,0.0814232,2.03824e-05,-7.13246e-08,2.94518e-11,131.123,37.4742], Tmin=(200,'K'), Tmax=(985.13,'K')), + NASAPolynomial(coeffs=[3.74483,0.0915435,-4.96423e-05,1.30231e-08,-1.33295e-12,-2858.76,-1.85774], Tmin=(985.13,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 282, + label = "C12H12_23", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {7,B} {8,B} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 C u0 p0 c0 {5,B} {10,B} {20,S} +8 C u0 p0 c0 {5,B} {11,B} {21,S} +9 C u0 p0 c0 {4,B} {12,B} {24,S} +10 C u0 p0 c0 {6,B} {7,B} {19,S} +11 C u0 p0 c0 {8,B} {12,B} {22,S} +12 C u0 p0 c0 {9,B} {11,B} {23,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.94188,0.0888997,-1.40653e-05,-3.93466e-08,1.96872e-11,8225.57,39.8334], Tmin=(200,'K'), Tmax=(986.5,'K')), + NASAPolynomial(coeffs=[8.14176,0.0751207,-4.04966e-05,1.05358e-08,-1.06872e-12,4522.43,-21.1735], Tmin=(986.5,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 283, + label = "C12H13_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {8,S} {9,B} +6 C u1 p0 c0 {1,S} {10,S} {19,S} +7 C u0 p0 c0 {4,B} {12,B} {25,S} +8 C u0 p0 c0 {5,S} {10,D} {21,S} +9 C u0 p0 c0 {5,B} {11,B} {22,S} +10 C u0 p0 c0 {6,S} {8,D} {20,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {7,B} {11,B} {24,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.36415,0.0949882,-1.97832e-05,-3.66578e-08,1.92264e-11,19984.2,43.3653], Tmin=(200,'K'), Tmax=(986,'K')), + NASAPolynomial(coeffs=[8.77958,0.0775136,-4.15605e-05,1.07651e-08,-1.08827e-12,16044.1,-22.8862], Tmin=(986,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 284, + label = "C12H13_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {6,B} {10,B} +6 C u0 p0 c0 {5,B} {8,S} {9,B} +7 C u0 p0 c0 {2,S} {8,D} {20,S} +8 C u0 p0 c0 {6,S} {7,D} {21,S} +9 C u0 p0 c0 {6,B} {11,B} {22,S} +10 C u0 p0 c0 {5,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.8754,0.0873812,-6.46837e-06,-4.65581e-08,2.19369e-11,22156.4,39.7563], Tmin=(200,'K'), Tmax=(984.82,'K')), + NASAPolynomial(coeffs=[7.14785,0.0788755,-4.25657e-05,1.10834e-08,-1.12503e-12,18620.4,-16.3758], Tmin=(984.82,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 285, + label = "C12H13_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {6,S} {8,D} +5 C u0 p0 c0 {2,S} {6,B} {9,B} +6 C u0 p0 c0 {4,S} {5,B} {10,B} +7 C u1 p0 c0 {2,S} {8,S} {20,S} +8 C u0 p0 c0 {4,D} {7,S} {21,S} +9 C u0 p0 c0 {5,B} {11,B} {22,S} +10 C u0 p0 c0 {6,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.66674,0.0973937,-2.50997e-05,-3.28577e-08,1.86029e-11,19291.6,44.5689], Tmin=(200,'K'), Tmax=(954.47,'K')), + NASAPolynomial(coeffs=[7.09523,0.0807204,-4.35732e-05,1.12506e-08,-1.12369e-12,15942.3,-13.6333], Tmin=(954.47,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 286, + label = "C12H13_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {7,S} {8,S} {15,S} {16,S} +3 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} +4 C u0 p0 c0 {1,S} {5,S} {7,D} +5 C u0 p0 c0 {4,S} {6,B} {10,B} +6 C u0 p0 c0 {5,B} {8,S} {9,B} +7 C u0 p0 c0 {2,S} {4,D} {21,S} +8 C u1 p0 c0 {2,S} {6,S} {20,S} +9 C u0 p0 c0 {6,B} {11,B} {22,S} +10 C u0 p0 c0 {5,B} {12,B} {25,S} +11 C u0 p0 c0 {9,B} {12,B} {23,S} +12 C u0 p0 c0 {10,B} {11,B} {24,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.98366,0.100177,-3.16028e-05,-2.66269e-08,1.64459e-11,21790.5,44.9875], Tmin=(200,'K'), Tmax=(961.16,'K')), + NASAPolynomial(coeffs=[7.45086,0.0800742,-4.31223e-05,1.11127e-08,-1.10816e-12,18322.9,-16.3286], Tmin=(961.16,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 287, + label = "C12H14_58", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {7,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {6,B} {9,B} +6 C u0 p0 c0 {5,B} {8,S} {10,B} +7 C u0 p0 c0 {1,S} {8,D} {21,S} +8 C u0 p0 c0 {6,S} {7,D} {22,S} +9 C u0 p0 c0 {5,B} {12,B} {26,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} +11 C u0 p0 c0 {10,B} {12,B} {24,S} +12 C u0 p0 c0 {9,B} {11,B} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.34015,0.0946724,-1.3738e-05,-4.24847e-08,2.10461e-11,7411.52,43.7603], Tmin=(200,'K'), Tmax=(980.72,'K')), + NASAPolynomial(coeffs=[7.42177,0.082685,-4.42045e-05,1.13995e-08,-1.14632e-12,3766.24,-15.7731], Tmin=(980.72,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 288, + label = "C12H14_59", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {7,S} {8,D} +6 C u0 p0 c0 {3,S} {7,B} {9,B} +7 C u0 p0 c0 {5,S} {6,B} {10,B} +8 C u0 p0 c0 {3,S} {5,D} {22,S} +9 C u0 p0 c0 {6,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {24,S} +12 C u0 p0 c0 {10,B} {11,B} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.82719,0.0916219,-5.7762e-06,-5.21235e-08,2.5249e-11,5898.03,40.9158], Tmin=(200,'K'), Tmax=(939.75,'K')), + NASAPolynomial(coeffs=[5.84605,0.0858832,-4.6383e-05,1.19885e-08,-1.19887e-12,2891.17,-7.71355], Tmin=(939.75,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 289, + label = "C12H14_60", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +2 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +5 C u0 p0 c0 {2,S} {7,S} {8,D} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {5,S} {6,B} {10,B} +8 C u0 p0 c0 {3,S} {5,D} {22,S} +9 C u0 p0 c0 {6,B} {11,B} {23,S} +10 C u0 p0 c0 {7,B} {12,B} {26,S} +11 C u0 p0 c0 {9,B} {12,B} {24,S} +12 C u0 p0 c0 {10,B} {11,B} {25,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {4,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.21747,0.0931669,-1.14052e-05,-4.38674e-08,2.13541e-11,5534.69,41.3249], Tmin=(200,'K'), Tmax=(978.37,'K')), + NASAPolynomial(coeffs=[6.81113,0.0834924,-4.46018e-05,1.14805e-08,-1.15164e-12,2073.06,-14.5003], Tmin=(978.37,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 290, + label = "C12H14_61", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {6,B} {9,B} +6 C u0 p0 c0 {5,B} {8,S} {10,B} +7 C u0 p0 c0 {3,S} {8,D} {21,S} +8 C u0 p0 c0 {6,S} {7,D} {22,S} +9 C u0 p0 c0 {5,B} {12,B} {26,S} +10 C u0 p0 c0 {6,B} {11,B} {23,S} +11 C u0 p0 c0 {10,B} {12,B} {24,S} +12 C u0 p0 c0 {9,B} {11,B} {25,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.22678,0.0925676,-8.99036e-06,-4.65274e-08,2.22573e-11,5728.07,42.3025], Tmin=(200,'K'), Tmax=(981.11,'K')), + NASAPolynomial(coeffs=[7.03417,0.0833111,-4.46455e-05,1.15445e-08,-1.16417e-12,2146.73,-14.9955], Tmin=(981.11,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 291, + label = "C12H15_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {6,B} {8,S} {10,B} +8 C u1 p0 c0 {4,S} {7,S} {23,S} +9 C u0 p0 c0 {6,B} {12,B} {27,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {25,S} +12 C u0 p0 c0 {9,B} {11,B} {26,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.20398,0.0960987,-8.21199e-06,-5.17713e-08,2.53332e-11,12621.1,44.4497], Tmin=(200,'K'), Tmax=(942.21,'K')), + NASAPolynomial(coeffs=[5.93668,0.089222,-4.80948e-05,1.24136e-08,-1.24006e-12,9481.37,-6.62548], Tmin=(942.21,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 292, + label = "C12H15_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +4 C u0 p0 c0 {3,S} {7,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u1 p0 c0 {2,S} {3,S} {8,S} +7 C u0 p0 c0 {4,S} {8,B} {9,B} +8 C u0 p0 c0 {6,S} {7,B} {10,B} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.60878,0.100445,-2.20211e-05,-3.55079e-08,1.88448e-11,11477.6,46.7521], Tmin=(200,'K'), Tmax=(976.31,'K')), + NASAPolynomial(coeffs=[6.99542,0.0864769,-4.5851e-05,1.16907e-08,-1.16049e-12,8002.13,-11.3476], Tmin=(976.31,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 293, + label = "C12H15_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} +4 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S} +6 C u1 p0 c0 {2,S} {4,S} {8,S} +7 C u0 p0 c0 {3,S} {8,B} {9,B} +8 C u0 p0 c0 {6,S} {7,B} {10,B} +9 C u0 p0 c0 {7,B} {11,B} {24,S} +10 C u0 p0 c0 {8,B} {12,B} {27,S} +11 C u0 p0 c0 {9,B} {12,B} {25,S} +12 C u0 p0 c0 {10,B} {11,B} {26,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.45387,0.0964765,-1.16304e-05,-4.53595e-08,2.20473e-11,9819.6,43.6018], Tmin=(200,'K'), Tmax=(976.66,'K')), + NASAPolynomial(coeffs=[6.60763,0.0872222,-4.64933e-05,1.19374e-08,-1.19436e-12,6330.31,-12.5033], Tmin=(976.66,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 294, + label = "C12H15_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +6 C u0 p0 c0 {1,S} {7,B} {9,B} +7 C u0 p0 c0 {6,B} {8,S} {10,B} +8 C u1 p0 c0 {4,S} {7,S} {23,S} +9 C u0 p0 c0 {6,B} {12,B} {27,S} +10 C u0 p0 c0 {7,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {25,S} +12 C u0 p0 c0 {9,B} {11,B} {26,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.53387,0.0974328,-1.31488e-05,-4.44572e-08,2.18498e-11,11247.8,44.2481], Tmin=(200,'K'), Tmax=(978.2,'K')), + NASAPolynomial(coeffs=[7.03511,0.0865836,-4.61475e-05,1.18595e-08,-1.18845e-12,7631.4,-14.424], Tmin=(978.2,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 295, + label = "C12H16_128", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +5 C u0 p0 c0 {3,S} {12,S} {21,S} {22,S} +6 C u0 p0 c0 {4,S} {7,B} {8,B} +7 C u0 p0 c0 {6,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {11,B} {27,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 C u2 p0 c0 {5,S} {28,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.556691,0.0905875,2.0049e-06,-5.83938e-08,2.67545e-11,42506.3,36.6407], Tmin=(200,'K'), Tmax=(947.21,'K')), + NASAPolynomial(coeffs=[6.78801,0.0911229,-4.88075e-05,1.25349e-08,-1.24732e-12,39699.5,-5.86642], Tmin=(947.21,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 296, + label = "C12H16_128s", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {7,B} {8,B} +6 C u0 p0 c0 {4,S} {12,D} {21,S} +7 C u0 p0 c0 {5,B} {9,B} {22,S} +8 C u0 p0 c0 {5,B} {11,B} {26,S} +9 C u0 p0 c0 {7,B} {10,B} {23,S} +10 C u0 p0 c0 {9,B} {11,B} {24,S} +11 C u0 p0 c0 {8,B} {10,B} {25,S} +12 C u0 p0 c0 {6,D} {27,S} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.89209,0.106642,-3.20551e-05,-2.66068e-08,1.59121e-11,4884.71,49.784], Tmin=(200,'K'), Tmax=(978.52,'K')), + NASAPolynomial(coeffs=[7.08433,0.0889856,-4.67049e-05,1.17949e-08,-1.16023e-12,1433.74,-9.5897], Tmin=(978.52,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 297, + label = "C12H16_129", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {4,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {1,S} {8,B} {10,B} +8 C u0 p0 c0 {5,S} {7,B} {9,B} +9 C u0 p0 c0 {8,B} {11,B} {25,S} +10 C u0 p0 c0 {7,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.41797,0.0952898,-2.71823e-06,-5.41863e-08,2.48787e-11,-5629.4,44.6234], Tmin=(200,'K'), Tmax=(973.63,'K')), + NASAPolynomial(coeffs=[5.38647,0.09229,-4.92018e-05,1.26349e-08,-1.26418e-12,-8916.12,-5.69195], Tmin=(973.63,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 298, + label = "C12H16_130", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {4,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {3,S} {22,S} {23,S} {24,S} +7 C u0 p0 c0 {1,S} {8,B} {10,B} +8 C u0 p0 c0 {5,S} {7,B} {9,B} +9 C u0 p0 c0 {8,B} {11,B} {25,S} +10 C u0 p0 c0 {7,B} {12,B} {28,S} +11 C u0 p0 c0 {9,B} {12,B} {26,S} +12 C u0 p0 c0 {10,B} {11,B} {27,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.28973,0.0927091,3.3801e-06,-5.95152e-08,2.64901e-11,-6299.05,43.1203], Tmin=(200,'K'), Tmax=(975.33,'K')), + NASAPolynomial(coeffs=[5.00252,0.0929772,-4.97468e-05,1.28307e-08,-1.28976e-12,-9546.86,-5.03544], Tmin=(975.33,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 299, + label = "C12H17_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {7,S} {19,S} {20,S} +5 C u0 p0 c0 {3,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {7,S} {8,B} {9,B} +7 C u1 p0 c0 {4,S} {6,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.616899,0.0896685,1.11716e-05,-6.83451e-08,3.02474e-11,7441.96,36.1477], Tmin=(200,'K'), Tmax=(941.11,'K')), + NASAPolynomial(coeffs=[5.72553,0.0957514,-5.11853e-05,1.3132e-08,-1.3061e-12,4785,-1.8395], Tmin=(941.11,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 300, + label = "C12H17_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} +7 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {12,S} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u1 p0 c0 {10,S} {11,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.03765,0.104153,-1.39749e-05,-4.73125e-08,2.32622e-11,9691.52,47.7864], Tmin=(200,'K'), Tmax=(976.44,'K')), + NASAPolynomial(coeffs=[7.08144,0.0928165,-4.91178e-05,1.25654e-08,-1.2559e-12,5889.1,-13.9434], Tmin=(976.44,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 301, + label = "C12H17_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {12,S} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u1 p0 c0 {10,S} {11,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.9068,0.101288,-6.70662e-06,-5.39228e-08,2.53191e-11,7566.94,45.5783], Tmin=(200,'K'), Tmax=(978.01,'K')), + NASAPolynomial(coeffs=[6.68828,0.0936783,-4.9826e-05,1.28183e-08,-1.28853e-12,3786.04,-14.0358], Tmin=(978.01,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 302, + label = "C12H17_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +4 C u0 p0 c0 {6,S} {7,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {4,S} {8,B} {9,B} +7 C u1 p0 c0 {3,S} {4,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.214719,0.0862164,1.74812e-05,-7.36447e-08,3.19337e-11,12732,34.0093], Tmin=(200,'K'), Tmax=(938.32,'K')), + NASAPolynomial(coeffs=[5.81121,0.0957872,-5.1257e-05,1.316e-08,-1.30962e-12,10210.2,-0.475829], Tmin=(938.32,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 303, + label = "C12H17_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {3,S} {8,B} {9,B} +7 C u1 p0 c0 {2,S} {4,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.139833,0.0867675,1.618e-05,-7.23773e-08,3.14881e-11,12500.7,33.4477], Tmin=(200,'K'), Tmax=(939.32,'K')), + NASAPolynomial(coeffs=[5.8599,0.0956785,-5.11778e-05,1.31355e-08,-1.30684e-12,9958.42,-1.60289], Tmin=(939.32,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 304, + label = "C12H17_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {2,S} {8,B} {9,B} +7 C u1 p0 c0 {3,S} {4,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.117624,0.0868778,1.59861e-05,-7.22232e-08,3.1441e-11,12525,33.8026], Tmin=(200,'K'), Tmax=(939.4,'K')), + NASAPolynomial(coeffs=[5.86416,0.0956741,-5.11758e-05,1.3135e-08,-1.30679e-12,9977.6,-1.37421], Tmin=(939.4,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 305, + label = "C12H17_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {3,S} {8,B} {9,B} +7 C u1 p0 c0 {4,S} {5,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.550678,0.0846969,2.03104e-05,-7.60487e-08,3.27066e-11,12317.5,32.1994], Tmin=(200,'K'), Tmax=(936.98,'K')), + NASAPolynomial(coeffs=[5.81511,0.0958251,-5.12975e-05,1.31745e-08,-1.31138e-12,9855.92,-0.726964], Tmin=(936.98,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 306, + label = "C12H17_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +5 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {8,S} {21,S} {22,S} +7 C u0 p0 c0 {5,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {2,S} {6,S} {10,D} +9 C u1 p0 c0 {2,S} {11,S} {26,S} +10 C u0 p0 c0 {8,D} {12,S} {27,S} +11 C u0 p0 c0 {9,S} {12,D} {29,S} +12 C u0 p0 c0 {10,S} {11,D} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.88727,0.101942,-9.23912e-06,-5.10591e-08,2.43248e-11,10259.3,48.1356], Tmin=(200,'K'), Tmax=(974.63,'K')), + NASAPolynomial(coeffs=[6.27262,0.0943761,-5.01261e-05,1.28409e-08,-1.28309e-12,6657.75,-8.93528], Tmin=(974.63,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 307, + label = "C12H17_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {14,S} +3 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {3,S} {6,S} {19,S} {20,S} +6 C u0 p0 c0 {5,S} {8,S} {21,S} {22,S} +7 C u0 p0 c0 {4,S} {23,S} {24,S} {25,S} +8 C u0 p0 c0 {2,S} {6,S} {10,D} +9 C u1 p0 c0 {2,S} {11,S} {26,S} +10 C u0 p0 c0 {8,D} {12,S} {27,S} +11 C u0 p0 c0 {9,S} {12,D} {29,S} +12 C u0 p0 c0 {10,S} {11,D} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.72425,0.0985387,-1.02579e-06,-5.8344e-08,2.65551e-11,7148.66,45.8355], Tmin=(200,'K'), Tmax=(976.62,'K')), + NASAPolynomial(coeffs=[5.7949,0.0952603,-5.08369e-05,1.30978e-08,-1.31677e-12,3586.36,-8.58245], Tmin=(976.62,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 308, + label = "C12H17_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {12,S} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u1 p0 c0 {10,S} {11,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.44905,0.114543,-4.12524e-05,-2.13618e-08,1.4755e-11,18329.8,51.2741], Tmin=(200,'K'), Tmax=(981.39,'K')), + NASAPolynomial(coeffs=[8.47868,0.090069,-4.69748e-05,1.18237e-08,-1.16218e-12,14433.5,-17.775], Tmin=(981.39,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 309, + label = "C12H17_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {3,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +8 C u0 p0 c0 {1,S} {10,D} {25,S} +9 C u0 p0 c0 {1,S} {11,D} {26,S} +10 C u0 p0 c0 {8,D} {12,S} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u1 p0 c0 {10,S} {11,S} {27,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {12,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.24107,0.108601,-2.49453e-05,-3.73205e-08,2.01024e-11,18331.4,49.4903], Tmin=(200,'K'), Tmax=(976.33,'K')), + NASAPolynomial(coeffs=[7.73301,0.0916491,-4.82264e-05,1.22574e-08,-1.2169e-12,14463.1,-15.8272], Tmin=(976.33,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 310, + label = "C12H18_119", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} +3 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {21,S} {22,S} +6 C u0 p0 c0 {4,S} {23,S} {24,S} {25,S} +7 C u0 p0 c0 {5,S} {8,B} {9,B} +8 C u0 p0 c0 {7,B} {10,B} {26,S} +9 C u0 p0 c0 {7,B} {12,B} {30,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {9,B} {11,B} {29,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.238003,0.0794403,4.34526e-05,-1.01407e-07,4.20353e-11,-11221.2,32.1316], Tmin=(200,'K'), Tmax=(918.97,'K')), + NASAPolynomial(coeffs=[3.4988,0.102516,-5.50467e-05,1.41814e-08,-1.41572e-12,-13394.2,8.11347], Tmin=(918.97,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 311, + label = "C12H18_122", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +7 C u0 p0 c0 {11,S} {12,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {1,S} {12,D} {30,S} +11 C u0 p0 c0 {7,S} {9,D} {28,S} +12 C u0 p0 c0 {7,S} {10,D} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.25987,0.112307,-3.19407e-05,-2.91473e-08,1.69476e-11,8709.2,50.3753], Tmin=(200,'K'), Tmax=(976.49,'K')), + NASAPolynomial(coeffs=[6.42704,0.096409,-5.03445e-05,1.26543e-08,-1.23958e-12,5292.88,-7.73452], Tmin=(976.49,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 312, + label = "C12H18_123", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {3,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +7 C u0 p0 c0 {11,S} {12,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {1,S} {12,D} {30,S} +11 C u0 p0 c0 {7,S} {9,D} {28,S} +12 C u0 p0 c0 {7,S} {10,D} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.09437,0.106792,-1.63608e-05,-4.47648e-08,2.22962e-11,7579.63,48.7292], Tmin=(200,'K'), Tmax=(969.89,'K')), + NASAPolynomial(coeffs=[5.78849,0.0977393,-5.13943e-05,1.30206e-08,-1.28634e-12,4171.32,-6.33553], Tmin=(969.89,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 313, + label = "C12H18_124", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} +7 C u0 p0 c0 {11,S} {12,S} {22,S} {23,S} +8 C u0 p0 c0 {5,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {1,S} {12,D} {30,S} +11 C u0 p0 c0 {7,S} {9,D} {28,S} +12 C u0 p0 c0 {7,S} {10,D} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.44341,0.091374,2.31177e-05,-8.54714e-08,3.72246e-11,-1614,41.3262], Tmin=(200,'K'), Tmax=(924.85,'K')), + NASAPolynomial(coeffs=[3.52014,0.102599,-5.51272e-05,1.42083e-08,-1.41878e-12,-4300.24,4.46239], Tmin=(924.85,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 314, + label = "C12H18_125", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {11,S} {12,S} {22,S} {23,S} +8 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {1,S} {12,D} {30,S} +11 C u0 p0 c0 {7,S} {9,D} {28,S} +12 C u0 p0 c0 {7,S} {10,D} {29,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.74005,0.0988674,3.45931e-06,-6.28958e-08,2.80249e-11,-3627.07,44.5626], Tmin=(200,'K'), Tmax=(971.94,'K')), + NASAPolynomial(coeffs=[4.70052,0.0997949,-5.30132e-05,1.35927e-08,-1.36011e-12,-6952.38,-4.58397], Tmin=(971.94,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 315, + label = "C12H18_126", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {10,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {7,S} {12,D} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u0 p0 c0 {10,D} {11,S} {30,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.28745,0.111845,-2.97864e-05,-3.18251e-08,1.79814e-11,9005.29,50.1508], Tmin=(200,'K'), Tmax=(974.54,'K')), + NASAPolynomial(coeffs=[6.55474,0.0962628,-5.0314e-05,1.26672e-08,-1.24346e-12,5518.78,-8.92264], Tmin=(974.54,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 316, + label = "C12H18_127", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {3,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {10,S} {22,S} {23,S} +8 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {7,S} {12,D} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u0 p0 c0 {10,D} {11,S} {30,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.11854,0.106779,-1.5757e-05,-4.56659e-08,2.26543e-11,7675.31,48.4397], Tmin=(200,'K'), Tmax=(970.46,'K')), + NASAPolynomial(coeffs=[5.95722,0.0975133,-5.13058e-05,1.30138e-08,-1.28767e-12,4200.39,-7.69565], Tmin=(970.46,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 317, + label = "C12H18_128", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +6 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {10,S} {22,S} {23,S} +8 C u0 p0 c0 {5,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {7,S} {12,D} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u0 p0 c0 {10,D} {11,S} {30,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.89191,0.101298,-1.67749e-06,-5.87831e-08,2.68453e-11,-349.561,47.3033], Tmin=(200,'K'), Tmax=(972.63,'K')), + NASAPolynomial(coeffs=[5.36895,0.0986656,-5.22953e-05,1.3389e-08,-1.33847e-12,-3828.01,-5.73882], Tmin=(972.63,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 318, + label = "C12H18_129", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {10,S} {22,S} {23,S} +8 C u0 p0 c0 {2,S} {24,S} {25,S} {26,S} +9 C u0 p0 c0 {1,S} {11,D} {27,S} +10 C u0 p0 c0 {7,S} {12,D} {28,S} +11 C u0 p0 c0 {9,D} {12,S} {29,S} +12 C u0 p0 c0 {10,D} {11,S} {30,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {10,S} +29 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.77346,0.0992349,2.89344e-06,-6.25687e-08,2.79506e-11,-3029.18,44.3269], Tmin=(200,'K'), Tmax=(972.85,'K')), + NASAPolynomial(coeffs=[4.88848,0.0995095,-5.28664e-05,1.35627e-08,-1.35822e-12,-6412.87,-5.95227], Tmin=(972.85,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 319, + label = "C12H8_10", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,S} +2 C u0 p0 c0 {1,B} {4,B} {10,B} +3 C u0 p0 c0 {1,B} {5,S} {7,B} +4 C u0 p0 c0 {2,B} {8,B} {9,B} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} +7 C u0 p0 c0 {3,B} {8,B} {15,S} +8 C u0 p0 c0 {4,B} {7,B} {16,S} +9 C u0 p0 c0 {4,B} {11,B} {17,S} +10 C u0 p0 c0 {2,B} {12,B} {20,S} +11 C u0 p0 c0 {9,B} {12,B} {18,S} +12 C u0 p0 c0 {10,B} {11,B} {19,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.39512,0.0804616,-1.85749e-05,-3.12855e-08,1.66604e-11,56438.2,35.8408], Tmin=(200,'K'), Tmax=(1006,'K')), + NASAPolynomial(coeffs=[10.7612,0.0591376,-3.29834e-05,8.88175e-09,-9.30548e-13,52223.1,-35.5028], Tmin=(1006,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 320, + label = "C12H8_11", + molecule = +""" +1 C u0 p0 c0 {4,B} {5,B} {8,S} +2 C u0 p0 c0 {3,B} {5,B} {9,B} +3 C u0 p0 c0 {2,B} {6,B} {10,B} +4 C u0 p0 c0 {1,B} {6,B} {7,S} +5 C u0 p0 c0 {1,B} {2,B} {15,S} +6 C u0 p0 c0 {3,B} {4,B} {20,S} +7 C u0 p0 c0 {4,S} {8,D} {13,S} +8 C u0 p0 c0 {1,S} {7,D} {14,S} +9 C u0 p0 c0 {2,B} {11,B} {16,S} +10 C u0 p0 c0 {3,B} {12,B} {19,S} +11 C u0 p0 c0 {9,B} {12,B} {17,S} +12 C u0 p0 c0 {10,B} {11,B} {18,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.27779,0.0783909,-1.39047e-05,-3.51423e-08,1.77578e-11,50841.3,34.6682], Tmin=(200,'K'), Tmax=(1007.71,'K')), + NASAPolynomial(coeffs=[10.3412,0.0599763,-3.36433e-05,9.10847e-09,-9.58728e-13,46689.8,-34.2877], Tmin=(1007.71,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 321, + label = "C12H8_13", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {7,B} {8,S} +4 C u0 p0 c0 {1,B} {9,S} {10,B} +5 C u0 p0 c0 {2,B} {11,B} {14,S} +6 C u0 p0 c0 {2,B} {12,B} {15,S} +7 C u0 p0 c0 {3,B} {12,B} {17,S} +8 C u0 p0 c0 {3,S} {9,D} {18,S} +9 C u0 p0 c0 {4,S} {8,D} {19,S} +10 C u0 p0 c0 {4,B} {11,B} {20,S} +11 C u0 p0 c0 {5,B} {10,B} {13,S} +12 C u0 p0 c0 {6,B} {7,B} {16,S} +13 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.86479,0.0714353,1.38804e-06,-4.73596e-08,2.1094e-11,28567.2,32.5238], Tmin=(200,'K'), Tmax=(1015.31,'K')), + NASAPolynomial(coeffs=[8.74444,0.0632875,-3.62871e-05,1.00202e-08,-1.07198e-12,24678.5,-27.3619], Tmin=(1015.31,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 322, + label = "C12H8_8", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {2,B} {8,B} {15,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {1,B} {10,B} {19,S} +7 C u0 p0 c0 {3,B} {8,B} {13,S} +8 C u0 p0 c0 {4,B} {7,B} {14,S} +9 C u0 p0 c0 {5,B} {10,B} {17,S} +10 C u0 p0 c0 {6,B} {9,B} {18,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {20,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.82036,0.0895248,-4.20237e-05,-1.00241e-08,1.01222e-11,43012.2,37.9388], Tmin=(200,'K'), Tmax=(1001.07,'K')), + NASAPolynomial(coeffs=[12.1805,0.055525,-2.99463e-05,7.81709e-09,-7.97419e-13,38709,-40.9396], Tmin=(1001.07,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 323, + label = "C12H8_9", + molecule = +""" +1 C u0 p0 c0 {2,B} {5,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {7,B} +3 C u0 p0 c0 {4,B} {8,B} {11,S} +4 C u0 p0 c0 {2,B} {3,B} {19,S} +5 C u0 p0 c0 {1,B} {8,B} {14,S} +6 C u0 p0 c0 {1,B} {9,B} {15,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {3,B} {5,B} {13,S} +9 C u0 p0 c0 {6,B} {10,B} {16,S} +10 C u0 p0 c0 {7,B} {9,B} {17,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {20,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.84261,0.0899832,-4.31383e-05,-9.01869e-09,9.80689e-12,43180.1,38.1238], Tmin=(200,'K'), Tmax=(1001.28,'K')), + NASAPolynomial(coeffs=[12.2558,0.0553861,-2.9839e-05,7.78048e-09,-7.92891e-13,38867.3,-41.1747], Tmin=(1001.28,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 324, + label = "C12H9_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 C u0 p0 c0 {4,B} {5,S} {9,B} +4 C u0 p0 c0 {3,B} {7,S} {10,B} +5 C u1 p0 c0 {1,S} {3,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {2,D} {4,S} {20,S} +8 C u0 p0 c0 {2,S} {6,D} {21,S} +9 C u0 p0 c0 {3,B} {11,B} {16,S} +10 C u0 p0 c0 {4,B} {12,B} {19,S} +11 C u0 p0 c0 {9,B} {12,B} {17,S} +12 C u0 p0 c0 {10,B} {11,B} {18,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.64323,0.0830647,-1.57145e-05,-3.61402e-08,1.84612e-11,59580.4,38.3068], Tmin=(200,'K'), Tmax=(1007.5,'K')), + NASAPolynomial(coeffs=[10.8355,0.062831,-3.51384e-05,9.49929e-09,-9.99466e-13,55175.4,-35.2034], Tmin=(1007.5,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 325, + label = "C12H9_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {6,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {4,B} {9,S} {12,B} +4 C u0 p0 c0 {1,B} {3,B} {18,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {1,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {6,B} {7,B} {16,S} +9 C u0 p0 c0 {3,S} {11,D} {13,S} +10 C u0 p0 c0 {2,B} {12,B} {19,S} +11 C u0 p0 c0 {9,D} {20,S} {21,S} +12 C u1 p0 c0 {3,B} {10,B} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.83144,0.0887431,-3.26801e-05,-1.97302e-08,1.32789e-11,52825.8,39.5042], Tmin=(200,'K'), Tmax=(996.93,'K')), + NASAPolynomial(coeffs=[10.9764,0.0612288,-3.32415e-05,8.70491e-09,-8.88389e-13,48686.9,-34.0186], Tmin=(996.93,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 326, + label = "C12H9_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {13,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,B} {10,B} +4 C u0 p0 c0 {3,B} {8,S} {9,B} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {2,S} {5,D} {16,S} +8 C u0 p0 c0 {4,S} {6,D} {17,S} +9 C u0 p0 c0 {4,B} {11,B} {18,S} +10 C u0 p0 c0 {3,B} {12,B} {21,S} +11 C u0 p0 c0 {9,B} {12,B} {19,S} +12 C u0 p0 c0 {10,B} {11,B} {20,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.57336,0.0821211,-1.40897e-05,-3.72255e-08,1.87273e-11,57758.9,38.3199], Tmin=(200,'K'), Tmax=(1006.77,'K')), + NASAPolynomial(coeffs=[10.4941,0.0633188,-3.5416e-05,9.5687e-09,-1.00572e-12,53449.4,-33.1463], Tmin=(1006.77,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 327, + label = "C12H9_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,S} {10,B} +5 C u0 p0 c0 {3,B} {8,B} {9,B} +6 C u1 p0 c0 {1,S} {4,S} {15,S} +7 C u0 p0 c0 {2,B} {11,B} {16,S} +8 C u0 p0 c0 {5,B} {11,B} {18,S} +9 C u0 p0 c0 {5,B} {12,B} {19,S} +10 C u0 p0 c0 {4,B} {12,B} {21,S} +11 C u0 p0 c0 {7,B} {8,B} {17,S} +12 C u0 p0 c0 {9,B} {10,B} {20,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.27248,0.0771487,-3.40923e-06,-4.5674e-08,2.10365e-11,32238.6,35.5364], Tmin=(200,'K'), Tmax=(1010.62,'K')), + NASAPolynomial(coeffs=[9.31486,0.0655754,-3.7125e-05,1.01396e-08,-1.07528e-12,28145.5,-29.1515], Tmin=(1010.62,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 328, + label = "C12H9_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {8,S} {9,B} +4 C u0 p0 c0 {2,B} {7,S} {10,B} +5 C u1 p0 c0 {1,S} {11,S} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {15,S} +7 C u0 p0 c0 {4,S} {6,D} {21,S} +8 C u0 p0 c0 {3,S} {11,D} {17,S} +9 C u0 p0 c0 {3,B} {12,B} {18,S} +10 C u0 p0 c0 {4,B} {12,B} {20,S} +11 C u0 p0 c0 {5,S} {8,D} {16,S} +12 C u0 p0 c0 {9,B} {10,B} {19,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.32692,0.0776282,-3.5205e-06,-4.60551e-08,2.12169e-11,42484.9,36.3848], Tmin=(200,'K'), Tmax=(1012.98,'K')), + NASAPolynomial(coeffs=[9.6528,0.0653336,-3.71571e-05,1.02003e-08,-1.087e-12,38261.6,-30.4311], Tmin=(1012.98,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 329, + label = "C12H9_18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,B} {4,B} {7,S} +2 C u0 p0 c0 {3,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {2,B} {12,B} +4 C u0 p0 c0 {1,B} {8,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {1,S} {11,D} {13,S} +8 C u0 p0 c0 {4,B} {5,B} {15,S} +9 C u0 p0 c0 {6,B} {10,B} {18,S} +10 C u0 p0 c0 {9,B} {12,B} {19,S} +11 C u0 p0 c0 {7,D} {20,S} {21,S} +12 C u1 p0 c0 {3,B} {10,B} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.83631,0.0887669,-3.26395e-05,-1.98305e-08,1.33232e-11,53337.6,39.8771], Tmin=(200,'K'), Tmax=(997.05,'K')), + NASAPolynomial(coeffs=[11.0164,0.0611721,-3.32192e-05,8.7031e-09,-8.88689e-13,49184.5,-33.8876], Tmin=(997.05,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 330, + label = "C12H9_19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {8,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {15,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 C u0 p0 c0 {1,B} {10,B} {19,S} +8 C u0 p0 c0 {4,B} {5,B} {14,S} +9 C u0 p0 c0 {6,B} {10,B} {17,S} +10 C u0 p0 c0 {7,B} {9,B} {18,S} +11 C u0 p0 c0 {3,S} {12,D} {20,S} +12 C u1 p0 c0 {11,D} {21,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.96182,0.0905017,-3.57651e-05,-1.7636e-08,1.27546e-11,53384,39.8967], Tmin=(200,'K'), Tmax=(998.85,'K')), + NASAPolynomial(coeffs=[11.6278,0.0602662,-3.2694e-05,8.56993e-09,-8.76499e-13,49063.2,-37.5124], Tmin=(998.85,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 331, + label = "C12H9_23", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {6,B} +3 C u0 p0 c0 {1,B} {9,S} {12,B} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {1,B} {8,B} {18,S} +6 C u0 p0 c0 {2,B} {10,B} {14,S} +7 C u0 p0 c0 {4,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {3,S} {11,D} {13,S} +10 C u0 p0 c0 {6,B} {12,B} {19,S} +11 C u0 p0 c0 {9,D} {20,S} {21,S} +12 C u1 p0 c0 {3,B} {10,B} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.83216,0.0887804,-3.28549e-05,-1.95485e-08,1.32194e-11,54011.5,39.856], Tmin=(200,'K'), Tmax=(996.92,'K')), + NASAPolynomial(coeffs=[10.9882,0.0611676,-3.31958e-05,8.69119e-09,-8.86868e-13,49872.6,-33.715], Tmin=(996.92,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 332, + label = "C12H9_25", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 C u0 p0 c0 {1,S} {8,D} {9,S} +4 C u0 p0 c0 {1,S} {5,S} {10,D} +5 C u1 p0 c0 {4,S} {6,S} {14,S} +6 C u0 p0 c0 {2,D} {5,S} {15,S} +7 C u0 p0 c0 {2,S} {11,D} {16,S} +8 C u0 p0 c0 {3,D} {11,S} {18,S} +9 C u0 p0 c0 {3,S} {12,D} {19,S} +10 C u0 p0 c0 {4,D} {12,S} {21,S} +11 C u0 p0 c0 {7,D} {8,S} {17,S} +12 C u0 p0 c0 {9,D} {10,S} {20,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {12,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.54342,0.0807654,-9.42085e-06,-4.18479e-08,2.01519e-11,46865.8,37.0459], Tmin=(200,'K'), Tmax=(1012.91,'K')), + NASAPolynomial(coeffs=[10.6482,0.0637324,-3.61189e-05,9.8976e-09,-1.05423e-12,42394.8,-35.6438], Tmin=(1012.91,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 333, + label = "C12H9_26", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +2 C u0 p0 c0 {1,S} {4,B} {7,B} +3 C u1 p0 c0 {1,S} {6,S} {8,S} +4 C u0 p0 c0 {2,B} {9,S} {10,B} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {20,S} +7 C u0 p0 c0 {2,B} {12,B} {17,S} +8 C u0 p0 c0 {3,S} {9,D} {19,S} +9 C u0 p0 c0 {4,S} {8,D} {18,S} +10 C u0 p0 c0 {4,B} {11,B} {21,S} +11 C u0 p0 c0 {10,B} {12,B} {15,S} +12 C u0 p0 c0 {7,B} {11,B} {16,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.55527,0.0816134,-1.25931e-05,-3.86322e-08,1.91526e-11,55841.6,38.1753], Tmin=(200,'K'), Tmax=(1008.29,'K')), + NASAPolynomial(coeffs=[10.4865,0.0634876,-3.56312e-05,9.66143e-09,-1.01885e-12,51503,-33.324], Tmin=(1008.29,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 334, + label = "C12H9_27", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {5,B} +2 C u0 p0 c0 {1,B} {6,B} {12,B} +3 C u0 p0 c0 {7,B} {10,S} {12,B} +4 C u0 p0 c0 {1,B} {9,B} {17,S} +5 C u0 p0 c0 {1,B} {7,B} {18,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {5,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {4,B} {8,B} {16,S} +10 C u0 p0 c0 {3,S} {11,D} {13,S} +11 C u0 p0 c0 {10,D} {20,S} {21,S} +12 C u1 p0 c0 {2,B} {3,B} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.80938,0.0883918,-3.19856e-05,-2.02735e-08,1.34335e-11,53423.7,39.8589], Tmin=(200,'K'), Tmax=(996.74,'K')), + NASAPolynomial(coeffs=[10.8876,0.061351,-3.33181e-05,8.72717e-09,-8.90796e-13,49306.1,-33.135], Tmin=(996.74,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 335, + label = "C12H9_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,B} {12,B} +3 C u0 p0 c0 {1,B} {7,B} {16,S} +4 C u0 p0 c0 {1,B} {9,B} {20,S} +5 C u0 p0 c0 {2,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {10,B} {14,S} +7 C u0 p0 c0 {3,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {4,B} {8,B} {19,S} +10 C u0 p0 c0 {6,B} {11,B} {13,S} +11 C u0 p0 c0 {10,B} {12,B} {21,S} +12 C u1 p0 c0 {2,B} {11,B} +13 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.47999,0.0813187,-1.40458e-05,-3.64201e-08,1.83619e-11,51288,39.0324], Tmin=(200,'K'), Tmax=(1003.16,'K')), + NASAPolynomial(coeffs=[9.97846,0.0635963,-3.53262e-05,9.4751e-09,-9.88963e-13,47180.6,-29.1256], Tmin=(1003.16,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 336, + label = "C12H9_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,B} {5,B} +2 C u0 p0 c0 {1,S} {3,B} {10,B} +3 C u0 p0 c0 {2,B} {9,B} {14,S} +4 C u0 p0 c0 {1,B} {6,B} {15,S} +5 C u0 p0 c0 {1,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {3,B} {11,B} {13,S} +10 C u0 p0 c0 {2,B} {12,B} {21,S} +11 C u0 p0 c0 {9,B} {12,B} {20,S} +12 C u1 p0 c0 {10,B} {11,B} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.47471,0.0811435,-1.35043e-05,-3.69441e-08,1.8524e-11,51178.7,38.6955], Tmin=(200,'K'), Tmax=(1003.73,'K')), + NASAPolynomial(coeffs=[9.9849,0.0636404,-3.53932e-05,9.50568e-09,-9.93424e-13,47057.9,-29.5289], Tmin=(1003.73,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 337, + label = "C12H9_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,B} {6,B} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {7,B} {15,S} +4 C u0 p0 c0 {2,B} {9,B} {19,S} +5 C u0 p0 c0 {1,B} {10,B} {13,S} +6 C u0 p0 c0 {1,B} {11,B} {14,S} +7 C u0 p0 c0 {3,B} {8,B} {16,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {4,B} {8,B} {18,S} +10 C u0 p0 c0 {5,B} {12,B} {20,S} +11 C u0 p0 c0 {6,B} {12,B} {21,S} +12 C u1 p0 c0 {10,B} {11,B} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.47723,0.081239,-1.378e-05,-3.66831e-08,1.84449e-11,51430.8,38.0404], Tmin=(200,'K'), Tmax=(1003.34,'K')), + NASAPolynomial(coeffs=[9.9732,0.0636439,-3.53764e-05,9.49444e-09,-9.9151e-13,47319.7,-30.1042], Tmin=(1003.34,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 338, + label = "C12H9_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {7,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {4,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {3,B} {19,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {1,B} {5,B} {14,S} +7 C u0 p0 c0 {1,B} {9,B} {15,S} +8 C u0 p0 c0 {2,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 C u0 p0 c0 {3,S} {12,D} {20,S} +12 C u1 p0 c0 {11,D} {21,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.96624,0.0906045,-3.59806e-05,-1.74454e-08,1.26949e-11,52119.3,39.716], Tmin=(200,'K'), Tmax=(998.77,'K')), + NASAPolynomial(coeffs=[11.6266,0.060293,-3.27071e-05,8.57097e-09,-8.76293e-13,47801.2,-37.6923], Tmin=(998.77,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 339, + label = "C12H9_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {13,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,D} +4 C u0 p0 c0 {1,S} {9,S} {10,D} +5 C u0 p0 c0 {2,S} {11,D} {15,S} +6 C u0 p0 c0 {2,S} {7,D} {16,S} +7 C u0 p0 c0 {3,S} {6,D} {17,S} +8 C u0 p0 c0 {3,D} {12,S} {18,S} +9 C u0 p0 c0 {4,S} {12,D} {20,S} +10 C u0 p0 c0 {4,D} {11,S} {21,S} +11 C u0 p0 c0 {5,D} {10,S} {14,S} +12 C u0 p0 c0 {8,S} {9,D} {19,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.49051,0.080134,-8.47101e-06,-4.23507e-08,2.02437e-11,46486.3,36.9816], Tmin=(200,'K'), Tmax=(1011.87,'K')), + NASAPolynomial(coeffs=[10.3194,0.0642226,-3.63636e-05,9.94373e-09,-1.05646e-12,42116.1,-33.7548], Tmin=(1011.87,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 340, + label = "C12H10", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {8,B} {15,S} +4 C u0 p0 c0 {1,B} {9,B} {16,S} +5 C u0 p0 c0 {2,B} {10,B} {18,S} +6 C u0 p0 c0 {2,B} {12,B} {22,S} +7 C u0 p0 c0 {8,B} {9,B} {13,S} +8 C u0 p0 c0 {3,B} {7,B} {14,S} +9 C u0 p0 c0 {4,B} {7,B} {17,S} +10 C u0 p0 c0 {5,B} {11,B} {19,S} +11 C u0 p0 c0 {10,B} {12,B} {20,S} +12 C u0 p0 c0 {6,B} {11,B} {21,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +22 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.42175,0.0795815,-3.79592e-06,-4.62345e-08,2.1377e-11,18323.2,36.4874], Tmin=(200,'K'), Tmax=(1003.86,'K')), + NASAPolynomial(coeffs=[8.7914,0.0687906,-3.83102e-05,1.03156e-08,-1.08108e-12,14364.4,-26.1578], Tmin=(1003.86,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 341, + label = "C14H10_10", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {6,B} {7,B} +3 C u0 p0 c0 {1,B} {8,B} {9,S} +4 C u0 p0 c0 {1,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {11,B} {15,S} +6 C u0 p0 c0 {2,B} {11,B} {17,S} +7 C u0 p0 c0 {2,B} {12,B} {18,S} +8 C u0 p0 c0 {3,B} {12,B} {20,S} +9 C u0 p0 c0 {3,S} {13,D} {21,S} +10 C u0 p0 c0 {4,S} {14,D} {24,S} +11 C u0 p0 c0 {5,B} {6,B} {16,S} +12 C u0 p0 c0 {7,B} {8,B} {19,S} +13 C u0 p0 c0 {9,D} {14,S} {22,S} +14 C u0 p0 c0 {10,D} {13,S} {23,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.50565,0.0944129,-1.67952e-05,-4.16345e-08,2.10843e-11,34293,40.7102], Tmin=(200,'K'), Tmax=(1001.81,'K')), + NASAPolynomial(coeffs=[10.7326,0.0741268,-4.11679e-05,1.10165e-08,-1.14617e-12,29605.3,-37.1646], Tmin=(1001.81,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 342, + label = "C14H10_12", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {7,B} +4 C u0 p0 c0 {1,B} {8,B} {13,S} +5 C u0 p0 c0 {2,B} {10,B} {16,S} +6 C u0 p0 c0 {3,B} {10,B} {18,S} +7 C u0 p0 c0 {3,B} {11,B} {19,S} +8 C u0 p0 c0 {4,B} {11,B} {21,S} +9 C u0 p0 c0 {2,S} {12,D} {15,S} +10 C u0 p0 c0 {5,B} {6,B} {17,S} +11 C u0 p0 c0 {7,B} {8,B} {20,S} +12 C u0 p0 c0 {9,D} {22,S} {23,S} +13 C u0 p0 c0 {4,S} {14,T} +14 C u0 p0 c0 {13,T} {24,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.68997,0.120571,-8.28107e-05,1.89525e-08,1.87415e-12,53251.5,46.7156], Tmin=(200,'K'), Tmax=(1021.03,'K')), + NASAPolynomial(coeffs=[15.1493,0.0651904,-3.42733e-05,8.69175e-09,-8.60909e-13,48035.6,-55.1134], Tmin=(1021.03,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 343, + label = "C14H10_13", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,B} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {6,B} +4 C u0 p0 c0 {2,B} {8,B} {13,S} +5 C u0 p0 c0 {3,B} {8,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {17,S} +7 C u0 p0 c0 {1,B} {10,B} {20,S} +8 C u0 p0 c0 {4,B} {5,B} {15,S} +9 C u0 p0 c0 {6,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 C u0 p0 c0 {2,S} {12,D} {21,S} +12 C u0 p0 c0 {11,D} {22,S} {23,S} +13 C u0 p0 c0 {4,S} {14,T} +14 C u0 p0 c0 {13,T} {24,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.69332,0.121406,-8.55777e-05,2.19781e-08,7.84533e-13,51885.1,46.6955], Tmin=(200,'K'), Tmax=(1026.54,'K')), + NASAPolynomial(coeffs=[15.2012,0.0650353,-3.4113e-05,8.62594e-09,-8.51649e-13,46686.2,-55.2331], Tmin=(1026.54,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 344, + label = "C14H10_14", + molecule = +""" +1 C u0 p0 c0 {2,B} {6,B} {7,B} +2 C u0 p0 c0 {1,B} {5,B} {8,B} +3 C u0 p0 c0 {4,B} {5,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {3,B} {20,S} +6 C u0 p0 c0 {1,B} {4,B} {15,S} +7 C u0 p0 c0 {1,B} {9,B} {16,S} +8 C u0 p0 c0 {2,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 C u0 p0 c0 {3,S} {12,D} {21,S} +12 C u0 p0 c0 {11,D} {22,S} {23,S} +13 C u0 p0 c0 {4,S} {14,T} +14 C u0 p0 c0 {13,T} {24,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.68526,0.121326,-8.54762e-05,2.195e-08,7.78467e-13,50655.6,46.9596], Tmin=(200,'K'), Tmax=(1026.71,'K')), + NASAPolynomial(coeffs=[15.1636,0.0650936,-3.41444e-05,8.63292e-09,-8.52174e-13,45467.8,-54.738], Tmin=(1026.71,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 345, + label = "C14H10_15", + molecule = +""" +1 C u0 p0 c0 {4,B} {5,B} {7,B} +2 C u0 p0 c0 {3,B} {5,B} {8,B} +3 C u0 p0 c0 {2,B} {6,B} {9,B} +4 C u0 p0 c0 {1,B} {6,B} {10,B} +5 C u0 p0 c0 {1,B} {2,B} {18,S} +6 C u0 p0 c0 {3,B} {4,B} {23,S} +7 C u0 p0 c0 {1,B} {12,B} {17,S} +8 C u0 p0 c0 {2,B} {13,B} {19,S} +9 C u0 p0 c0 {3,B} {14,B} {22,S} +10 C u0 p0 c0 {4,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {15,S} +12 C u0 p0 c0 {7,B} {11,B} {16,S} +13 C u0 p0 c0 {8,B} {14,B} {20,S} +14 C u0 p0 c0 {9,B} {13,B} {21,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {13,S} +21 H u0 p0 c0 {14,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.48015,0.0933946,-1.34233e-05,-4.49695e-08,2.21259e-11,23870.5,39.6277], Tmin=(200,'K'), Tmax=(1005.05,'K')), + NASAPolynomial(coeffs=[10.7999,0.0744269,-4.16276e-05,1.12245e-08,-1.17625e-12,19087.6,-38.8517], Tmin=(1005.05,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 346, + label = "C14H10_16", + molecule = +""" +1 C u0 p0 c0 {2,B} {4,B} {8,B} +2 C u0 p0 c0 {1,B} {6,B} {7,B} +3 C u0 p0 c0 {4,B} {5,B} {9,S} +4 C u0 p0 c0 {1,B} {3,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {16,S} +6 C u0 p0 c0 {2,B} {5,B} {17,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {1,B} {11,B} {21,S} +9 C u0 p0 c0 {3,S} {12,D} {15,S} +10 C u0 p0 c0 {7,B} {11,B} {19,S} +11 C u0 p0 c0 {8,B} {10,B} {20,S} +12 C u0 p0 c0 {9,D} {22,S} {23,S} +13 C u0 p0 c0 {4,S} {14,T} +14 C u0 p0 c0 {13,T} {24,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.68046,0.121299,-8.55221e-05,2.20459e-08,7.37385e-13,50193.8,48.1668], Tmin=(200,'K'), Tmax=(1026.93,'K')), + NASAPolynomial(coeffs=[15.1523,0.0650813,-3.41296e-05,8.6276e-09,-8.51504e-13,45011.4,-53.4419], Tmin=(1026.93,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 347, + label = "C14H10_9", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {9,B} +3 C u0 p0 c0 {1,B} {6,B} {10,B} +4 C u0 p0 c0 {2,B} {7,B} {8,B} +5 C u0 p0 c0 {1,B} {12,B} {17,S} +6 C u0 p0 c0 {3,B} {7,B} {18,S} +7 C u0 p0 c0 {4,B} {6,B} {19,S} +8 C u0 p0 c0 {4,B} {13,B} {20,S} +9 C u0 p0 c0 {2,B} {14,B} {23,S} +10 C u0 p0 c0 {3,B} {11,B} {24,S} +11 C u0 p0 c0 {10,B} {12,B} {15,S} +12 C u0 p0 c0 {5,B} {11,B} {16,S} +13 C u0 p0 c0 {8,B} {14,B} {21,S} +14 C u0 p0 c0 {9,B} {13,B} {22,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.43048,0.0925859,-1.17718e-05,-4.62551e-08,2.24773e-11,21075,40.2857], Tmin=(200,'K'), Tmax=(1005.44,'K')), + NASAPolynomial(coeffs=[10.6183,0.074719,-4.18434e-05,1.1297e-08,-1.18515e-12,16328,-37.1253], Tmin=(1005.44,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 348, + label = "C14H11_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,B} {7,B} +2 C u0 p0 c0 {1,B} {6,B} {8,B} +3 C u0 p0 c0 {4,B} {6,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {1,B} {4,B} {15,S} +6 C u0 p0 c0 {2,B} {3,B} {20,S} +7 C u0 p0 c0 {1,B} {9,B} {16,S} +8 C u0 p0 c0 {2,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,D} {22,S} +13 C u0 p0 c0 {11,D} {23,S} {24,S} +14 C u1 p0 c0 {12,D} {25,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.83736,0.121672,-7.69105e-05,1.16328e-08,4.44757e-12,60609,48.8091], Tmin=(200,'K'), Tmax=(1013.08,'K')), + NASAPolynomial(coeffs=[14.4472,0.0701657,-3.71262e-05,9.45681e-09,-9.39126e-13,55437.3,-50.7182], Tmin=(1013.08,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 349, + label = "C14H11_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {6,S} {7,S} {15,S} {16,S} +2 C u0 p0 c0 {3,B} {6,S} {9,B} +3 C u0 p0 c0 {2,B} {8,B} {10,S} +4 C u0 p0 c0 {5,B} {8,B} {11,B} +5 C u0 p0 c0 {4,B} {9,B} {12,B} +6 C u1 p0 c0 {1,S} {2,S} {18,S} +7 C u0 p0 c0 {1,S} {10,D} {17,S} +8 C u0 p0 c0 {3,B} {4,B} {20,S} +9 C u0 p0 c0 {2,B} {5,B} {25,S} +10 C u0 p0 c0 {3,S} {7,D} {19,S} +11 C u0 p0 c0 {4,B} {13,B} {21,S} +12 C u0 p0 c0 {5,B} {14,B} {24,S} +13 C u0 p0 c0 {11,B} {14,B} {22,S} +14 C u0 p0 c0 {12,B} {13,B} {23,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.94662,0.100796,-2.29114e-05,-3.87723e-08,2.06251e-11,35633.9,43.9098], Tmin=(200,'K'), Tmax=(999.53,'K')), + NASAPolynomial(coeffs=[11.3544,0.0766279,-4.22667e-05,1.12373e-08,-1.16257e-12,30723.6,-39.1633], Tmin=(999.53,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 350, + label = "C14H11_12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {5,B} {9,S} +4 C u0 p0 c0 {1,B} {6,B} {7,B} +5 C u0 p0 c0 {3,B} {6,B} {16,S} +6 C u0 p0 c0 {4,B} {5,B} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {18,S} +8 C u0 p0 c0 {1,B} {11,B} {21,S} +9 C u0 p0 c0 {3,S} {13,D} {15,S} +10 C u0 p0 c0 {7,B} {11,B} {19,S} +11 C u0 p0 c0 {8,B} {10,B} {20,S} +12 C u0 p0 c0 {2,S} {14,D} {22,S} +13 C u0 p0 c0 {9,D} {23,S} {24,S} +14 C u1 p0 c0 {12,D} {25,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.81182,0.120583,-7.37901e-05,8.43104e-09,5.56184e-12,61288.6,48.5134], Tmin=(200,'K'), Tmax=(1009.52,'K')), + NASAPolynomial(coeffs=[14.3529,0.0703287,-3.72785e-05,9.51875e-09,-9.4786e-13,56110.5,-50.6086], Tmin=(1009.52,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 351, + label = "C14H11_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {6,S} {7,S} {15,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {8,D} +3 C u0 p0 c0 {2,S} {5,B} {12,B} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u0 p0 c0 {3,B} {10,S} {11,B} +6 C u0 p0 c0 {1,S} {4,D} {18,S} +7 C u1 p0 c0 {1,S} {8,S} {17,S} +8 C u0 p0 c0 {2,D} {7,S} {19,S} +9 C u0 p0 c0 {4,S} {10,D} {20,S} +10 C u0 p0 c0 {5,S} {9,D} {21,S} +11 C u0 p0 c0 {5,B} {13,B} {22,S} +12 C u0 p0 c0 {3,B} {14,B} {25,S} +13 C u0 p0 c0 {11,B} {14,B} {23,S} +14 C u0 p0 c0 {12,B} {13,B} {24,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.9375,0.10062,-2.25081e-05,-3.91226e-08,2.073e-11,35631.2,44.1039], Tmin=(200,'K'), Tmax=(999.65,'K')), + NASAPolynomial(coeffs=[11.3313,0.0766692,-4.23073e-05,1.12536e-08,-1.16477e-12,30722.6,-38.8368], Tmin=(999.65,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 352, + label = "C14H11_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {7,B} {8,B} +2 C u0 p0 c0 {1,B} {4,B} {9,B} +3 C u0 p0 c0 {4,B} {5,S} {6,B} +4 C u0 p0 c0 {2,B} {3,B} {23,S} +5 C u0 p0 c0 {3,S} {12,D} {16,S} +6 C u0 p0 c0 {3,B} {7,B} {17,S} +7 C u0 p0 c0 {1,B} {6,B} {18,S} +8 C u0 p0 c0 {1,B} {10,B} {19,S} +9 C u0 p0 c0 {2,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {11,B} {20,S} +11 C u0 p0 c0 {9,B} {10,B} {21,S} +12 C u0 p0 c0 {5,D} {13,S} {15,S} +13 C u0 p0 c0 {12,S} {14,D} {24,S} +14 C u1 p0 c0 {13,D} {25,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {4,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.69005,0.117918,-6.71086e-05,2.2688e-09,7.54826e-12,58815.6,48.9973], Tmin=(200,'K'), Tmax=(1004.75,'K')), + NASAPolynomial(coeffs=[13.7731,0.0714358,-3.80549e-05,9.75726e-09,-9.74839e-13,53741.5,-46.9514], Tmin=(1004.75,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 353, + label = "C14H11_15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {15,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 C u0 p0 c0 {4,B} {5,S} {10,B} +4 C u0 p0 c0 {3,B} {7,S} {9,B} +5 C u1 p0 c0 {1,S} {3,S} {17,S} +6 C u0 p0 c0 {1,S} {11,D} {16,S} +7 C u0 p0 c0 {2,D} {4,S} {21,S} +8 C u0 p0 c0 {2,S} {12,D} {20,S} +9 C u0 p0 c0 {4,B} {13,B} {22,S} +10 C u0 p0 c0 {3,B} {14,B} {25,S} +11 C u0 p0 c0 {6,D} {12,S} {18,S} +12 C u0 p0 c0 {8,D} {11,S} {19,S} +13 C u0 p0 c0 {9,B} {14,B} {23,S} +14 C u0 p0 c0 {10,B} {13,B} {24,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {11,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.0352,0.101487,-2.29455e-05,-3.95536e-08,2.09905e-11,45795.5,44.9513], Tmin=(200,'K'), Tmax=(1002.55,'K')), + NASAPolynomial(coeffs=[11.9247,0.0760621,-4.21383e-05,1.12674e-08,-1.17275e-12,40673,-41.6744], Tmin=(1002.55,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 354, + label = "C14H11_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} +2 C u0 p0 c0 {1,S} {4,B} {8,B} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {2,B} {9,S} {10,B} +5 C u1 p0 c0 {1,S} {11,S} {16,S} +6 C u0 p0 c0 {3,D} {12,S} {19,S} +7 C u0 p0 c0 {3,S} {9,D} {20,S} +8 C u0 p0 c0 {2,B} {14,B} {25,S} +9 C u0 p0 c0 {4,S} {7,D} {21,S} +10 C u0 p0 c0 {4,B} {13,B} {22,S} +11 C u0 p0 c0 {5,S} {12,D} {17,S} +12 C u0 p0 c0 {6,S} {11,D} {18,S} +13 C u0 p0 c0 {10,B} {14,B} {23,S} +14 C u0 p0 c0 {8,B} {13,B} {24,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.91674,0.099366,-1.81916e-05,-4.35011e-08,2.21241e-11,41245.7,45.0005], Tmin=(200,'K'), Tmax=(1003.88,'K')), + NASAPolynomial(coeffs=[11.5241,0.0768184,-4.27406e-05,1.1478e-08,-1.19928e-12,36181.6,-39.3344], Tmin=(1003.88,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 355, + label = "C14H11_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,B} +2 C u0 p0 c0 {1,B} {4,S} {5,B} +3 C u0 p0 c0 {1,B} {6,B} {7,B} +4 C u0 p0 c0 {2,S} {12,D} {16,S} +5 C u0 p0 c0 {2,B} {9,B} {17,S} +6 C u0 p0 c0 {3,B} {9,B} {19,S} +7 C u0 p0 c0 {3,B} {10,B} {20,S} +8 C u0 p0 c0 {1,B} {11,B} {23,S} +9 C u0 p0 c0 {5,B} {6,B} {18,S} +10 C u0 p0 c0 {7,B} {11,B} {21,S} +11 C u0 p0 c0 {8,B} {10,B} {22,S} +12 C u0 p0 c0 {4,D} {13,S} {15,S} +13 C u0 p0 c0 {12,S} {14,D} {24,S} +14 C u1 p0 c0 {13,D} {25,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.67765,0.117321,-6.53266e-05,4.18339e-10,8.19199e-12,62338,48.5646], Tmin=(200,'K'), Tmax=(1003.47,'K')), + NASAPolynomial(coeffs=[13.7514,0.0714937,-3.81291e-05,9.79158e-09,-9.79983e-13,57248.1,-47.3411], Tmin=(1003.47,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 356, + label = "C14H11_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {15,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,B} {10,B} +4 C u0 p0 c0 {3,B} {7,S} {9,B} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {11,D} {17,S} +7 C u0 p0 c0 {4,S} {5,D} {20,S} +8 C u0 p0 c0 {2,S} {13,D} {23,S} +9 C u0 p0 c0 {4,B} {12,B} {19,S} +10 C u0 p0 c0 {3,B} {14,B} {24,S} +11 C u0 p0 c0 {6,D} {13,S} {21,S} +12 C u0 p0 c0 {9,B} {14,B} {18,S} +13 C u0 p0 c0 {8,D} {11,S} {22,S} +14 C u0 p0 c0 {10,B} {12,B} {25,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.95323,0.100091,-1.99386e-05,-4.19889e-08,2.16806e-11,42281,44.8356], Tmin=(200,'K'), Tmax=(1003.09,'K')), + NASAPolynomial(coeffs=[11.6245,0.076583,-4.25245e-05,1.13957e-08,-1.18834e-12,37213.3,-40.0487], Tmin=(1003.09,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 357, + label = "C14H11_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {15,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {7,S} {9,B} +4 C u0 p0 c0 {2,B} {8,B} {10,S} +5 C u0 p0 c0 {1,S} {11,D} {16,S} +6 C u0 p0 c0 {1,S} {12,D} {17,S} +7 C u1 p0 c0 {3,S} {11,S} {21,S} +8 C u0 p0 c0 {4,B} {13,B} {18,S} +9 C u0 p0 c0 {3,B} {13,B} {20,S} +10 C u0 p0 c0 {4,S} {14,D} {25,S} +11 C u0 p0 c0 {5,D} {7,S} {22,S} +12 C u0 p0 c0 {6,D} {14,S} {23,S} +13 C u0 p0 c0 {8,B} {9,B} {19,S} +14 C u0 p0 c0 {10,D} {12,S} {24,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {13,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.96652,0.100592,-2.16746e-05,-4.02661e-08,2.11405e-11,44586.3,43.9964], Tmin=(200,'K'), Tmax=(1001.83,'K')), + NASAPolynomial(coeffs=[11.6413,0.0762898,-4.22059e-05,1.12723e-08,-1.17211e-12,39551.3,-40.8519], Tmin=(1001.83,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 358, + label = "C14H11_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {6,B} {7,B} +3 C u0 p0 c0 {1,B} {8,B} {11,S} +4 C u0 p0 c0 {1,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {9,B} {15,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {3,B} {10,B} {20,S} +9 C u0 p0 c0 {5,B} {6,B} {16,S} +10 C u0 p0 c0 {7,B} {8,B} {19,S} +11 C u0 p0 c0 {3,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,D} {22,S} +13 C u0 p0 c0 {11,D} {23,S} {24,S} +14 C u1 p0 c0 {12,D} {25,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.82416,0.120378,-7.27475e-05,7.1508e-09,6.04406e-12,62839.1,48.2134], Tmin=(200,'K'), Tmax=(1008.23,'K')), + NASAPolynomial(coeffs=[14.4157,0.0702987,-3.7299e-05,9.53665e-09,-9.51143e-13,57625.2,-51.3827], Tmin=(1008.23,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 359, + label = "C14H11_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {6,S} {7,S} {15,S} {16,S} +2 C u0 p0 c0 {3,B} {4,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {9,B} +4 C u0 p0 c0 {2,B} {10,B} {11,B} +5 C u0 p0 c0 {2,B} {8,S} {12,B} +6 C u1 p0 c0 {1,S} {3,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {17,S} +8 C u0 p0 c0 {5,S} {7,D} {25,S} +9 C u0 p0 c0 {3,B} {13,B} {19,S} +10 C u0 p0 c0 {4,B} {13,B} {21,S} +11 C u0 p0 c0 {4,B} {14,B} {22,S} +12 C u0 p0 c0 {5,B} {14,B} {24,S} +13 C u0 p0 c0 {9,B} {10,B} {20,S} +14 C u0 p0 c0 {11,B} {12,B} {23,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {13,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.3619,0.0915137,-6.12011e-06,-5.1295e-08,2.39777e-11,41570.4,40.825], Tmin=(200,'K'), Tmax=(1002.67,'K')), + NASAPolynomial(coeffs=[9.50733,0.078418,-4.37421e-05,1.17602e-08,-1.2289e-12,37067.2,-30.8824], Tmin=(1002.67,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 360, + label = "C14H11_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,B} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {7,B} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {3,B} {5,B} {16,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {1,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} +11 C u0 p0 c0 {2,S} {13,D} {21,S} +12 C u0 p0 c0 {4,S} {14,D} {22,S} +13 C u0 p0 c0 {11,D} {23,S} {24,S} +14 C u1 p0 c0 {12,D} {25,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.82678,0.1212,-7.55458e-05,1.02275e-08,4.93781e-12,61032.9,48.461], Tmin=(200,'K'), Tmax=(1011.42,'K')), + NASAPolynomial(coeffs=[14.4044,0.0702428,-3.71956e-05,9.48434e-09,-9.42967e-13,55859,-50.8831], Tmin=(1011.42,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 361, + label = "C14H11_9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {6,S} {7,S} {15,S} {16,S} +2 C u0 p0 c0 {3,B} {5,B} {6,S} +3 C u0 p0 c0 {2,B} {4,B} {12,B} +4 C u0 p0 c0 {3,B} {9,B} {10,B} +5 C u0 p0 c0 {2,B} {8,S} {11,B} +6 C u1 p0 c0 {1,S} {2,S} {18,S} +7 C u0 p0 c0 {1,S} {8,D} {17,S} +8 C u0 p0 c0 {5,S} {7,D} {23,S} +9 C u0 p0 c0 {4,B} {13,B} {20,S} +10 C u0 p0 c0 {4,B} {11,B} {21,S} +11 C u0 p0 c0 {5,B} {10,B} {22,S} +12 C u0 p0 c0 {3,B} {14,B} {24,S} +13 C u0 p0 c0 {9,B} {14,B} {19,S} +14 C u0 p0 c0 {12,B} {13,B} {25,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {13,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.93366,0.100509,-2.22069e-05,-3.93874e-08,2.08055e-11,35130.3,44.1526], Tmin=(200,'K'), Tmax=(999.94,'K')), + NASAPolynomial(coeffs=[11.3201,0.0767132,-4.23496e-05,1.12693e-08,-1.16678e-12,30218.8,-38.7425], Tmin=(999.94,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 362, + label = "C14H9_5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {6,B} {7,B} +4 C u0 p0 c0 {2,B} {9,B} {14,B} +5 C u0 p0 c0 {2,B} {12,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {3,B} {10,B} {19,S} +8 C u0 p0 c0 {1,B} {11,B} {22,S} +9 C u0 p0 c0 {4,B} {6,B} {17,S} +10 C u0 p0 c0 {7,B} {11,B} {20,S} +11 C u0 p0 c0 {8,B} {10,B} {21,S} +12 C u0 p0 c0 {5,B} {13,B} {15,S} +13 C u0 p0 c0 {12,B} {14,B} {23,S} +14 C u1 p0 c0 {4,B} {13,B} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.46351,0.0939193,-2.11908e-05,-3.70638e-08,1.96185e-11,52375.6,41.7804], Tmin=(200,'K'), Tmax=(1005.56,'K')), + NASAPolynomial(coeffs=[11.7115,0.0697127,-3.9018e-05,1.0514e-08,-1.10042e-12,47495.7,-40.6039], Tmin=(1005.56,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 363, + label = "C14H9_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {9,B} +2 C u0 p0 c0 {1,B} {7,B} {8,B} +3 C u0 p0 c0 {4,B} {5,B} {6,B} +4 C u0 p0 c0 {1,B} {3,B} {14,B} +5 C u0 p0 c0 {3,B} {12,B} {16,S} +6 C u0 p0 c0 {3,B} {7,B} {17,S} +7 C u0 p0 c0 {2,B} {6,B} {18,S} +8 C u0 p0 c0 {2,B} {10,B} {19,S} +9 C u0 p0 c0 {1,B} {11,B} {22,S} +10 C u0 p0 c0 {8,B} {11,B} {20,S} +11 C u0 p0 c0 {9,B} {10,B} {21,S} +12 C u0 p0 c0 {5,B} {13,B} {15,S} +13 C u0 p0 c0 {12,B} {14,B} {23,S} +14 C u1 p0 c0 {4,B} {13,B} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.44758,0.0936221,-2.04175e-05,-3.77396e-08,1.98171e-11,51562.8,41.6028], Tmin=(200,'K'), Tmax=(1005.75,'K')), + NASAPolynomial(coeffs=[11.6363,0.0699154,-3.91756e-05,1.05649e-08,-1.10634e-12,46693.6,-40.3778], Tmin=(1005.75,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 364, + label = "C15H12_18", + molecule = +""" +1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {12,B} +4 C u0 p0 c0 {3,B} {5,B} {8,B} +5 C u0 p0 c0 {4,B} {6,B} {9,B} +6 C u0 p0 c0 {5,B} {10,B} {11,B} +7 C u0 p0 c0 {2,B} {13,B} {19,S} +8 C u0 p0 c0 {4,B} {13,B} {21,S} +9 C u0 p0 c0 {5,B} {14,B} {22,S} +10 C u0 p0 c0 {6,B} {15,B} {25,S} +11 C u0 p0 c0 {6,B} {12,B} {26,S} +12 C u0 p0 c0 {3,B} {11,B} {27,S} +13 C u0 p0 c0 {7,B} {8,B} {20,S} +14 C u0 p0 c0 {9,B} {15,B} {23,S} +15 C u0 p0 c0 {10,B} {14,B} {24,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {13,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {15,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.66195,0.112043,-3.42497e-05,-3.23176e-08,1.91747e-11,16833.6,46.8121], Tmin=(200,'K'), Tmax=(993.76,'K')), + NASAPolynomial(coeffs=[11.6832,0.0826934,-4.49558e-05,1.17655e-08,-1.19844e-12,11785.5,-40.9954], Tmin=(993.76,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 365, + label = "C16H10_12", + molecule = +""" +1 C u0 p0 c0 {4,B} {5,B} {6,B} +2 C u0 p0 c0 {3,B} {5,S} {7,B} +3 C u0 p0 c0 {2,B} {4,S} {8,B} +4 C u0 p0 c0 {1,B} {3,S} {9,B} +5 C u0 p0 c0 {1,B} {2,S} {12,B} +6 C u0 p0 c0 {1,B} {10,B} {11,B} +7 C u0 p0 c0 {2,B} {14,B} {19,S} +8 C u0 p0 c0 {3,B} {13,B} {20,S} +9 C u0 p0 c0 {4,B} {15,B} {21,S} +10 C u0 p0 c0 {6,B} {15,B} {23,S} +11 C u0 p0 c0 {6,B} {16,B} {24,S} +12 C u0 p0 c0 {5,B} {16,B} {26,S} +13 C u0 p0 c0 {8,B} {14,B} {17,S} +14 C u0 p0 c0 {7,B} {13,B} {18,S} +15 C u0 p0 c0 {9,B} {10,B} {22,S} +16 C u0 p0 c0 {11,B} {12,B} {25,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {14,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {15,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {16,S} +26 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.45016,0.105785,-2.00032e-05,-4.61218e-08,2.35389e-11,29903.2,45.1824], Tmin=(200,'K'), Tmax=(1006.69,'K')), + NASAPolynomial(coeffs=[12.4407,0.0807825,-4.5497e-05,1.23157e-08,-1.29306e-12,24368.5,-47.0175], Tmin=(1006.69,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 366, + label = "C16H10_13", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {7,B} {8,B} +4 C u0 p0 c0 {2,B} {9,B} {10,B} +5 C u0 p0 c0 {2,B} {11,B} {12,B} +6 C u0 p0 c0 {1,B} {13,B} {14,B} +7 C u0 p0 c0 {3,B} {15,B} {18,S} +8 C u0 p0 c0 {3,B} {9,B} {19,S} +9 C u0 p0 c0 {4,B} {8,B} {20,S} +10 C u0 p0 c0 {4,B} {16,B} {21,S} +11 C u0 p0 c0 {5,B} {16,B} {23,S} +12 C u0 p0 c0 {5,B} {13,B} {24,S} +13 C u0 p0 c0 {6,B} {12,B} {25,S} +14 C u0 p0 c0 {6,B} {15,B} {26,S} +15 C u0 p0 c0 {7,B} {14,B} {17,S} +16 C u0 p0 c0 {10,B} {11,B} {22,S} +17 H u0 p0 c0 {15,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {16,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.35997,0.10427,-1.67087e-05,-4.87844e-08,2.4288e-11,22569.7,42.7438], Tmin=(200,'K'), Tmax=(1007.34,'K')), + NASAPolynomial(coeffs=[12.1076,0.0813953,-4.59557e-05,1.24694e-08,-1.31195e-12,17094.9,-47.5303], Tmin=(1007.34,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 367, + label = "C16H10_14", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {10,B} +3 C u0 p0 c0 {1,B} {6,B} {7,B} +4 C u0 p0 c0 {2,B} {8,B} {9,B} +5 C u0 p0 c0 {1,B} {11,B} {15,S} +6 C u0 p0 c0 {3,B} {12,B} {19,S} +7 C u0 p0 c0 {3,B} {8,B} {20,S} +8 C u0 p0 c0 {4,B} {7,B} {21,S} +9 C u0 p0 c0 {4,B} {13,B} {22,S} +10 C u0 p0 c0 {2,B} {14,B} {25,S} +11 C u0 p0 c0 {5,B} {12,B} {17,S} +12 C u0 p0 c0 {6,B} {11,B} {18,S} +13 C u0 p0 c0 {9,B} {14,B} {23,S} +14 C u0 p0 c0 {10,B} {13,B} {24,S} +15 C u0 p0 c0 {5,S} {16,T} +16 C u0 p0 c0 {15,T} {26,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.45884,0.126223,-7.04422e-05,-1.13466e-09,9.72878e-12,50992.4,50.7638], Tmin=(200,'K'), Tmax=(1005.62,'K')), + NASAPolynomial(coeffs=[15.9801,0.0732185,-3.95173e-05,1.02763e-08,-1.04151e-12,45048.7,-60.9], Tmin=(1005.62,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 368, + label = "C16H10_15", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {10,B} +3 C u0 p0 c0 {1,B} {5,B} {7,B} +4 C u0 p0 c0 {2,B} {8,B} {9,B} +5 C u0 p0 c0 {3,B} {11,B} {15,S} +6 C u0 p0 c0 {1,B} {12,B} {19,S} +7 C u0 p0 c0 {3,B} {8,B} {20,S} +8 C u0 p0 c0 {4,B} {7,B} {21,S} +9 C u0 p0 c0 {4,B} {13,B} {22,S} +10 C u0 p0 c0 {2,B} {14,B} {25,S} +11 C u0 p0 c0 {5,B} {12,B} {17,S} +12 C u0 p0 c0 {6,B} {11,B} {18,S} +13 C u0 p0 c0 {9,B} {14,B} {23,S} +14 C u0 p0 c0 {10,B} {13,B} {24,S} +15 C u0 p0 c0 {5,S} {16,T} +16 C u0 p0 c0 {15,T} {26,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {13,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.4623,0.126455,-7.12224e-05,-2.99511e-10,9.43761e-12,48845.6,49.9623], Tmin=(200,'K'), Tmax=(1005.91,'K')), + NASAPolynomial(coeffs=[15.9721,0.0731925,-3.94728e-05,1.02552e-08,-1.03837e-12,42915.9,-61.6127], Tmin=(1005.91,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 369, + label = "C16H12_18", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {17,S} {18,S} +2 C u0 p0 c0 {1,S} {4,S} {19,S} {20,S} +3 C u0 p0 c0 {1,S} {5,B} {9,B} +4 C u0 p0 c0 {2,S} {5,B} {10,B} +5 C u0 p0 c0 {3,B} {4,B} {7,B} +6 C u0 p0 c0 {7,B} {8,B} {11,B} +7 C u0 p0 c0 {5,B} {6,B} {13,B} +8 C u0 p0 c0 {6,B} {9,B} {12,B} +9 C u0 p0 c0 {3,B} {8,B} {25,S} +10 C u0 p0 c0 {4,B} {16,B} {26,S} +11 C u0 p0 c0 {6,B} {15,B} {23,S} +12 C u0 p0 c0 {8,B} {14,B} {24,S} +13 C u0 p0 c0 {7,B} {16,B} {28,S} +14 C u0 p0 c0 {12,B} {15,B} {21,S} +15 C u0 p0 c0 {11,B} {14,B} {22,S} +16 C u0 p0 c0 {10,B} {13,B} {27,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {14,S} +22 H u0 p0 c0 {15,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {16,S} +28 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.74857,0.109939,-1.66804e-05,-5.14876e-08,2.55137e-11,20632.8,47.5334], Tmin=(200,'K'), Tmax=(1000.48,'K')), + NASAPolynomial(coeffs=[11.2677,0.0888381,-4.94149e-05,1.32176e-08,-1.37292e-12,15279.3,-40.4824], Tmin=(1000.48,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 370, + label = "C16H9_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,B} {4,B} {5,B} +2 C u0 p0 c0 {3,B} {6,B} {12,B} +3 C u0 p0 c0 {1,B} {2,B} {11,B} +4 C u0 p0 c0 {1,B} {7,B} {8,S} +5 C u0 p0 c0 {1,B} {9,S} {10,B} +6 C u0 p0 c0 {2,B} {7,B} {14,B} +7 C u0 p0 c0 {4,B} {6,B} {18,S} +8 C u0 p0 c0 {4,S} {9,D} {19,S} +9 C u0 p0 c0 {5,S} {8,D} {20,S} +10 C u0 p0 c0 {5,B} {13,B} {21,S} +11 C u0 p0 c0 {3,B} {13,B} {23,S} +12 C u0 p0 c0 {2,B} {15,B} {17,S} +13 C u0 p0 c0 {10,B} {11,B} {22,S} +14 C u0 p0 c0 {6,B} {16,B} {25,S} +15 C u0 p0 c0 {12,B} {16,B} {24,S} +16 C u1 p0 c0 {14,B} {15,B} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {15,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.60882,0.109159,-3.37342e-05,-3.34724e-08,1.96936e-11,63884.6,46.296], Tmin=(200,'K'), Tmax=(1007.22,'K')), + NASAPolynomial(coeffs=[14.0582,0.0748973,-4.20881e-05,1.13591e-08,-1.18913e-12,58101.8,-53.9358], Tmin=(1007.22,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 371, + label = "C16H9_3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,B} {6,B} +2 C u0 p0 c0 {1,B} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {8,B} {9,B} +4 C u0 p0 c0 {2,B} {10,B} {11,B} +5 C u0 p0 c0 {1,B} {7,B} {14,B} +6 C u0 p0 c0 {1,B} {12,B} {15,B} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {3,B} {7,B} {18,S} +9 C u0 p0 c0 {3,B} {13,B} {19,S} +10 C u0 p0 c0 {4,B} {13,B} {21,S} +11 C u0 p0 c0 {4,B} {12,B} {22,S} +12 C u0 p0 c0 {6,B} {11,B} {23,S} +13 C u0 p0 c0 {9,B} {10,B} {20,S} +14 C u0 p0 c0 {5,B} {16,B} {24,S} +15 C u0 p0 c0 {6,B} {16,B} {25,S} +16 C u1 p0 c0 {14,B} {15,B} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {13,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {15,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.42404,0.10612,-2.72918e-05,-3.85958e-08,2.11287e-11,54330,44.9824], Tmin=(200,'K'), Tmax=(1007.64,'K')), + NASAPolynomial(coeffs=[13.3055,0.0762001,-4.29836e-05,1.16357e-08,-1.22087e-12,48703,-50.8797], Tmin=(1007.64,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 372, + label = "C18H10_1", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,B} +3 C u0 p0 c0 {1,B} {8,B} {10,B} +4 C u0 p0 c0 {2,B} {11,B} {12,B} +5 C u0 p0 c0 {2,B} {13,B} {14,B} +6 C u0 p0 c0 {1,B} {9,B} {15,B} +7 C u0 p0 c0 {8,B} {9,B} {17,S} +8 C u0 p0 c0 {3,B} {7,B} {19,S} +9 C u0 p0 c0 {6,B} {7,B} {27,S} +10 C u0 p0 c0 {3,B} {11,B} {20,S} +11 C u0 p0 c0 {4,B} {10,B} {21,S} +12 C u0 p0 c0 {4,B} {16,B} {22,S} +13 C u0 p0 c0 {5,B} {16,B} {24,S} +14 C u0 p0 c0 {5,B} {15,B} {25,S} +15 C u0 p0 c0 {6,B} {14,B} {26,S} +16 C u0 p0 c0 {12,B} {13,B} {23,S} +17 C u0 p0 c0 {7,S} {18,T} +18 C u0 p0 c0 {17,T} {28,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {16,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {18,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.42618,0.138671,-7.73594e-05,-1.85024e-09,1.09792e-11,50359,52.6301], Tmin=(200,'K'), Tmax=(1007.24,'K')), + NASAPolynomial(coeffs=[17.5465,0.0796717,-4.3408e-05,1.13609e-08,-1.15636e-12,43693.4,-72.3133], Tmin=(1007.24,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 373, + label = "C18H10_2", + molecule = +""" +1 C u0 p0 c0 {2,B} {5,B} {6,B} +2 C u0 p0 c0 {1,B} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,S} {15,B} +5 C u0 p0 c0 {1,B} {4,S} {16,B} +6 C u0 p0 c0 {1,B} {9,B} {10,B} +7 C u0 p0 c0 {2,B} {11,B} {12,B} +8 C u0 p0 c0 {3,B} {13,B} {14,B} +9 C u0 p0 c0 {6,B} {17,B} {20,S} +10 C u0 p0 c0 {6,B} {11,B} {21,S} +11 C u0 p0 c0 {7,B} {10,B} {22,S} +12 C u0 p0 c0 {7,B} {13,B} {23,S} +13 C u0 p0 c0 {8,B} {12,B} {24,S} +14 C u0 p0 c0 {8,B} {18,B} {25,S} +15 C u0 p0 c0 {4,B} {18,B} {27,S} +16 C u0 p0 c0 {5,B} {17,B} {28,S} +17 C u0 p0 c0 {9,B} {16,B} {19,S} +18 C u0 p0 c0 {14,B} {15,B} {26,S} +19 H u0 p0 c0 {17,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +26 H u0 p0 c0 {18,S} +27 H u0 p0 c0 {15,S} +28 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.40683,0.117869,-2.58509e-05,-4.78774e-08,2.51165e-11,38716.4,48.2123], Tmin=(200,'K'), Tmax=(1008.64,'K')), + NASAPolynomial(coeffs=[14.0581,0.087198,-4.94241e-05,1.34317e-08,-1.4136e-12,32423.3,-57.593], Tmin=(1008.64,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 374, + label = "C18H12_7", + molecule = +""" +1 C u0 p0 c0 {3,B} {5,B} {7,B} +2 C u0 p0 c0 {3,B} {4,B} {9,B} +3 C u0 p0 c0 {1,B} {2,B} {10,B} +4 C u0 p0 c0 {2,B} {6,B} {13,B} +5 C u0 p0 c0 {1,B} {8,B} {14,B} +6 C u0 p0 c0 {4,B} {11,B} {12,B} +7 C u0 p0 c0 {1,B} {16,B} {21,S} +8 C u0 p0 c0 {5,B} {9,B} {22,S} +9 C u0 p0 c0 {2,B} {8,B} {23,S} +10 C u0 p0 c0 {3,B} {11,B} {24,S} +11 C u0 p0 c0 {6,B} {10,B} {25,S} +12 C u0 p0 c0 {6,B} {17,B} {26,S} +13 C u0 p0 c0 {4,B} {18,B} {29,S} +14 C u0 p0 c0 {5,B} {15,B} {30,S} +15 C u0 p0 c0 {14,B} {16,B} {19,S} +16 C u0 p0 c0 {7,B} {15,B} {20,S} +17 C u0 p0 c0 {12,B} {18,B} {27,S} +18 C u0 p0 c0 {13,B} {17,B} {28,S} +19 H u0 p0 c0 {15,S} +20 H u0 p0 c0 {16,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {17,S} +28 H u0 p0 c0 {18,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.13433,0.129397,-3.92272e-05,-3.94162e-08,2.31062e-11,27633.8,52.7451], Tmin=(200,'K'), Tmax=(1001.77,'K')), + NASAPolynomial(coeffs=[14.6782,0.0917067,-5.07915e-05,1.3533e-08,-1.40116e-12,21185.3,-59.0731], Tmin=(1001.77,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 375, + label = "C20H12_1", + molecule = +""" +1 C u0 p0 c0 {2,B} {4,B} {6,B} +2 C u0 p0 c0 {1,B} {7,B} {8,B} +3 C u0 p0 c0 {4,B} {5,B} {10,B} +4 C u0 p0 c0 {1,B} {3,B} {17,B} +5 C u0 p0 c0 {3,B} {9,B} {11,B} +6 C u0 p0 c0 {1,B} {9,B} {12,B} +7 C u0 p0 c0 {2,B} {13,B} {14,B} +8 C u0 p0 c0 {2,B} {15,B} {16,B} +9 C u0 p0 c0 {5,B} {6,B} {25,S} +10 C u0 p0 c0 {3,B} {19,B} {23,S} +11 C u0 p0 c0 {5,B} {18,B} {24,S} +12 C u0 p0 c0 {6,B} {13,B} {26,S} +13 C u0 p0 c0 {7,B} {12,B} {27,S} +14 C u0 p0 c0 {7,B} {20,B} {28,S} +15 C u0 p0 c0 {8,B} {20,B} {30,S} +16 C u0 p0 c0 {8,B} {17,B} {31,S} +17 C u0 p0 c0 {4,B} {16,B} {32,S} +18 C u0 p0 c0 {11,B} {19,B} {21,S} +19 C u0 p0 c0 {10,B} {18,B} {22,S} +20 C u0 p0 c0 {14,B} {15,B} {29,S} +21 H u0 p0 c0 {18,S} +22 H u0 p0 c0 {19,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {20,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {17,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.08305,0.141453,-4.50954e-05,-4.10876e-08,2.46453e-11,30113.6,56.5416], Tmin=(200,'K'), Tmax=(1003.67,'K')), + NASAPolynomial(coeffs=[16.2058,0.0982992,-5.48212e-05,1.46715e-08,-1.5232e-12,22937.4,-68.3598], Tmin=(1003.67,'K'), Tmax=(3200,'K')), + ], + Tmin = (200,'K'), + Tmax = (3200,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + From e231e2fcd92ed33e4a1ea60db754de8db69fccc8 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 8 Oct 2018 15:49:28 -0400 Subject: [PATCH 56/68] Add McGowan volumes for noble gases This prevents getting ZeroDivisionErrors when running a liquid-phase simulation. Data obtained from Table 1 in Zhao et al., J. Chem. Inf. Comput. Sci. Vol. 43, p.1848. 2003 doi: 10.1021/ci0341114 --- input/solvation/libraries/solute.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/input/solvation/libraries/solute.py b/input/solvation/libraries/solute.py index f0485b0919..1f3caafb17 100644 --- a/input/solvation/libraries/solute.py +++ b/input/solvation/libraries/solute.py @@ -2809,7 +2809,7 @@ E = 0.0, L = 0.0, A = 0.0, - V = 0.0, + V = 18.99, ), shortDesc = u"""""", longDesc = @@ -2828,7 +2828,7 @@ E = 0.0, L = 0.0, A = 0.0, - V = 0.0, + V = 8.51, ), shortDesc = u"""""", longDesc = @@ -2847,7 +2847,7 @@ E = 0.0, L = 0.0, A = 0.0, - V = 0.0, + V = 6.75, ), shortDesc = u"""""", longDesc = From ff8c76c2eadbd6197f8cc0d9b5aafb8006b346eb Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 4 Oct 2018 13:18:45 -0400 Subject: [PATCH 57/68] Modify deploy.sh to use personal token Token can be set securely via Travis settings and is easily changed Also remove deploy_key.enc now that it is not needed --- .travis.yml | 3 +++ deploy.sh | 45 ++++++++++----------------------------------- deploy_key.enc | Bin 1680 -> 0 bytes 3 files changed, 13 insertions(+), 35 deletions(-) delete mode 100644 deploy_key.enc diff --git a/.travis.yml b/.travis.yml index 566aebfcbf..fb69125232 100644 --- a/.travis.yml +++ b/.travis.yml @@ -23,6 +23,9 @@ before_install: # Update conda - conda update --yes conda - conda info -a + # Set git info + - git config --global user.name "Travis Deploy" + - git config --global user.email "rmg_dev@mit.edu" jobs: include: diff --git a/deploy.sh b/deploy.sh index a470357282..d15ee6662c 100644 --- a/deploy.sh +++ b/deploy.sh @@ -2,55 +2,30 @@ set -e # exit with nonzero exit code if anything fails -openssl aes-256-cbc -K $encrypted_02f40ca58e32_key -iv $encrypted_02f40ca58e32_iv -in deploy_key.enc -out deploy_key -d - echo 'Travis Build Dir: '$TRAVIS_BUILD_DIR -if $TRAVIS_PULL_REQUEST - then - DEPLOY_BRANCH=$TRAVIS_PULL_REQUEST +if [ "$TRAVIS_PULL_REQUEST" != "false" ]; then + DEPLOY_BRANCH=$TRAVIS_PULL_REQUEST else DEPLOY_BRANCH=$TRAVIS_BRANCH fi # Deploy built site to this branch -echo Deploy branch: $DEPLOY_BRANCH +echo "DEPLOY_BRANCH: $DEPLOY_BRANCH" -# SSH URL of the RMG/RMG-tests repo that is pushed to: -REPO=git@github.com:ReactionMechanismGenerator/RMG-tests.git +# URL for the official RMG-tests repository +REPO=https://${GH_TOKEN}@github.com/ReactionMechanismGenerator/RMG-tests.git if [ -n "$TRAVIS_BUILD_ID" ]; then - # - # Set the following environment variables in the travis configuration (.travis.yml) - # - # DEPLOY_BRANCH - The only branch that Travis should deploy from - # GIT_NAME - The Git user name - # GIT_EMAIL - The Git user email - # - GIT_NAME="Travis Deploy" - GIT_EMAIL="travisci@rmg.edu" - echo DEPLOY_BRANCH: $DEPLOY_BRANCH - echo GIT_NAME: $GIT_NAME - echo GIT_EMAIL: $GIT_EMAIL if [ "$TRAVIS_BRANCH" != "$DEPLOY_BRANCH" ]; then echo "Travis should only deploy from the DEPLOY_BRANCH ($DEPLOY_BRANCH) branch" exit 0 - else - if [ "$TRAVIS_PULL_REQUEST" != "false" ]; then - echo "Travis should not deploy from pull requests" - exit 0 - else - - # use the decrypted deploy SSH key as - # the credentials to push to the RMG-tests repo: - chmod 600 deploy_key - eval `ssh-agent -s` - ssh-add deploy_key - git config --global user.name "$GIT_NAME" - git config --global user.email "$GIT_EMAIL" - fi + elif [ "$TRAVIS_PULL_REQUEST" != "false" ]; then + echo "Travis should not deploy from pull requests" + exit 0 fi + fi # create a temporary folder: @@ -76,4 +51,4 @@ git checkout $RMGTESTSBRANCH git commit --allow-empty -m rmgdb-$REV # push to the branch to the RMG/RMG-tests repo: -git push -f $REPO $RMGTESTSBRANCH > /dev/null \ No newline at end of file +git push -f $REPO $RMGTESTSBRANCH > /dev/null diff --git a/deploy_key.enc b/deploy_key.enc deleted file mode 100644 index 2168f4ed94dfa874513b0e677fd9cd5c479b6cdc..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 1680 zcmV;B25^HPV^?`n%O5>aDlauHKL+&GIaxare!0mcW;LsMF9H`) z8=4KwVj1@Ysv8rDC(IOBr-9`LMClatxZ_%a+#DhmwMQl5uVArGr{bsO`6kM*RCWxn zY|V2eQZ8LQDNiajA&Kb*6{J&ice$e~imW&qmyvm9v$%*uF*+fK?Grgok>nu)fr1gN|X zhKa3$KL0Zcux2|g7lWZJ`%GEgKCnAnSYSR3ojG|X)q=goN!Ji{PRh=%uOL8?*&g?` zPVL5n2Q6O);Jz@r`VJc!@+BT}*e#!=L%9tLOb~~>hLINX-6p@61&{fR% z*+n(`%(#Toe2Pjho?Ys4=RyYNwSxH-m1_Ila#orJcE`dL1wZt?mHs66~BEVwo zB=Z-X!_R4YA7B5f0%r?ZeHrX2-B95=gkI0$LgL=L)1-%!EJ+8MG%iQC;ttrO%V45Y zfe6=fXe@ZytqaanMxf|v(jL*Se|$j0!yPC>lRD3pTOzJPUzmBQ$f56z%{R3PibaFZ zQ*JF^0Dk*9s}A7lSrqZ@GC%TQ!C$yi4b%v%asN*u5rfpt_;8;b+r$JwDAHP#AI5}k zY7nsk8j4_LkN^M;&w(nbA~reds$Hbl5@w3@9^Cp&!m9J|8c!1q%KuDSLc9P zs+LVovLFx;Y1DVDx8@y> zvvf*qUz`_yf>sm(MGT?CGND@EQUL^OOHB*h07C`p=G7Piw>KRFc(aBD!?ItOn(>=$ zT#Dm;n{-}P!i0lZXe9T{kwu;H%8z$ABbRdBUW z6bKek2h9%fvU(l_*J!wur*-Nwxv+tp5NuZ&rCE)>#`4?SDUi;cqcf7o==hJQrf!I> z2@y~f%C6Zf)=#&oW36ZWc69*n=TD?-K*l47q%IItG!h_z#J$&_Q3WUFiH5vn;_zS9 aAmEqJaUZkd^I$*D+Qlmp2yI%M@n8iy96W>o From adf0e4721ab383dab130d1bbd4466dccffe56c5d Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Thu, 18 Oct 2018 17:03:46 -0400 Subject: [PATCH 58/68] Add neural net architecture and weights to database --- input/thermo/ml/main/Cp/full_train.h5 | Bin 0 -> 456472 bytes input/thermo/ml/main/Cp/full_train.json | 1 + .../thermo/ml/main/Cp/full_train_mean_std.npz | Bin 0 -> 420 bytes input/thermo/ml/main/Cp/predictor_input.py | 14 ++++++++++++++ input/thermo/ml/main/H298/full_train.h5 | Bin 0 -> 455600 bytes input/thermo/ml/main/H298/predictor_input.py | 12 ++++++++++++ input/thermo/ml/main/S298/full_train.h5 | Bin 0 -> 456472 bytes input/thermo/ml/main/S298/full_train.json | 1 + .../ml/main/S298/full_train_mean_std.npz | Bin 0 -> 372 bytes input/thermo/ml/main/S298/predictor_input.py | 14 ++++++++++++++ 10 files changed, 42 insertions(+) create mode 100644 input/thermo/ml/main/Cp/full_train.h5 create mode 100644 input/thermo/ml/main/Cp/full_train.json create mode 100644 input/thermo/ml/main/Cp/full_train_mean_std.npz create mode 100644 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